Results for:
Species: Bacteroides thetaiotaomicron

5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

Compound Details

Synonymous names
genistein
446-72-0
Prunetol
4',5,7-Trihydroxyisoflavone
Genisterin
Genisteol
Sophoricol
5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
5,7,4'-Trihydroxyisoflavone
Bonistein
Genestein
Differenol A
NPI 031L
5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
C.I. 75610
SIPI 807-1
MFCD00016952
NSC 36586
CCRIS 7675
4',5, 7-Trihydroxyisoflavone
NSC36586
EINECS 207-174-9
UNII-DH2M523P0H
NSC-36586
Genistein [USAN]
BRN 0263823
DH2M523P0H
NPI-031L
5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone
Genistein (Standard)
DTXSID5022308
ISOFLAVONE, 4',5,7-TRIHYDROXY-
CHEBI:28088
HSDB 7475
BIO-300
SIPI-807-1
CHEMBL44
FW-635I-2
Bio 300
MLS000738127
DTXCID002308
GEN
5-18-04-00594 (Beilstein Handbook Reference)
Genistein (USAN)
NCGC00015479-09
GENISTEIN (MART.)
GENISTEIN [MART.]
GENISTEIN (USP-RS)
GENISTEIN [USP-RS]
5,7-dihydroxy-3-(4-hydroxyphenyl)-chromen-4-one
690224-00-1
CAS-446-72-0
Lactoferrin-genistein
SR-01000075498
Genistein?
STO514
PTI G4660
PTI-G4660
SIPI-9764-I
3kgt
3kgu
Genistein, 8
Genistein,(S)
PTI-G 4660
Genistein (GEN)
TNP00151
Spectrum_000320
Tocris-1110
1x7r
2qa8
Genistein 85% HPLC
GENISTEIN [INN]
SpecPlus_000305
GENISTEIN [MI]
GENISTEIN [HSDB]
GENISTEIN [INCI]
Spectrum2_000638
Spectrum3_000678
Spectrum4_001543
Spectrum5_000106
Lopac-G-6649
4',7-Trihydroxyisoflavone
MolMap_000022
UPCMLD-DP096
G 6649
GENISTEIN [WHO-DD]
Isoflavone,5,7-trihydroxy-
Lopac0_000520
Oprea1_224620
Oprea1_437815
SCHEMBL19166
BSPBio_002375
KBioGR_002006
KBioGR_002564
KBioSS_000800
KBioSS_002573
NPI031L
SPECTRUM210296
BIDD:ER0113
DivK1c_006401
Genistein, analytical standard
TEMPO HOT FLASH RELIEF
SPBio_000636
4',5,7-trihydroxy-Isoflavone
GTPL2826
MEGxp0_000568
4,5,7-Trihydroxy Iso-Flavone
UPCMLD-DP096:001
ACon1_001065
BDBM19459
C.I. 75610(ChemID)
cid_5280961
KBio1_001345
KBio2_000800
KBio2_002564
KBio2_003368
KBio2_005132
KBio2_005936
KBio2_007700
KBio3_001595
KBio3_003042
CHEBI: 28088
cMAP_000086
Bio1_000445
Bio1_000934
Bio1_001423
HMS2271K09
HMS3261H21
HMS3267K14
HMS3412I13
HMS3428M01
HMS3649B22
HMS3654D17
HMS3676I13
HMS3742I07
AMY25676
BCP07581
Tox21_110161
Tox21_201428
Tox21_300585
Tox21_500520
AC-472
BBL010484
CCG-38551
HB2775
HY-14596R
LMPK12050218
s1342
STK801619
WHO 11073
AKOS001590147
Tox21_110161_1
CS-1534
DB01645
KS-5128
LP00520
MCULE-4857649752
SB17235
SDCCGSBI-0050503.P003
SMP1_000133
Genistein; 4',5,7-Trihydroxyisoflavone
NCGC00015479-01
NCGC00015479-02
NCGC00015479-04
NCGC00015479-05
NCGC00015479-06
NCGC00015479-07
NCGC00015479-08
NCGC00015479-10
NCGC00015479-11
NCGC00015479-12
NCGC00015479-13
NCGC00015479-14
NCGC00015479-15
NCGC00015479-16
NCGC00015479-17
NCGC00015479-18
NCGC00015479-19
NCGC00015479-20
NCGC00015479-38
NCGC00025005-01
NCGC00025005-02
NCGC00025005-03
NCGC00025005-04
NCGC00025005-05
NCGC00025005-06
NCGC00025005-07
NCGC00169711-01
NCGC00169711-02
NCGC00254275-01
NCGC00258979-01
NCGC00261205-01
1ST40142
HY-14596
NCI60_003369
SMR000112580
SY050124
CS-0694819
EU-0100520
G0272
GENISTEIN (CONSTITUENT OF RED CLOVER)
NS00009870
SW203763-2
C06563
D11680
EN300-210743
G-2535
Genistein, synthetic, >=98% (HPLC), powder
K00046
US8552057, 2
AB00052696_09
AB00052696_12
A826657
GENISTEIN (CONSTITUENT OF SOY ISOFLAVONES)
Q415957
GENISTEIN (CONSTITUENT OF RED CLOVER) [DSC]
Genistein, primary pharmaceutical reference standard
Q-100484
SR-01000075498-1
SR-01000075498-3
SR-01000075498-6
3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one
BRD-K43797669-001-02-3
BRD-K43797669-001-03-1
BRD-K43797669-001-10-6
Genistein, from Glycine max (soybean), ~98% (HPLC)
SR-01000075498-10
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one
F0001-2388
GENISTEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]
4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-hydroxyphenyl)-
5,7-Dihydroxy-3-(4-hydroxyphenyl)-4 H-1-benzopyran-4-one
Genistein, United States Pharmacopeia (USP) Reference Standard
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-(ChemID)
Genistein, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILESC1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
InchiInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
FormulaC15H10O5
PubChem ID5280961
Molweight270.24
LogP2.7
Atoms20
Bonds1
H-bond Acceptor5
H-bond Donor3
Chemical Classificationbenzenoids isoflavones ethers heterocyclic compounds aromatic compounds phenols
CHEBI-ID28088
Supernatural-IDSN0363961

mVOC Specific Details

Volatilization
The estimated pKa value of 7.63(1) indicates genistein will exist partially in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process. Genistein is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 5.2X10-12 mm Hg(SRC), determined from a fragment constant method(2).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of genistein can be estimated to be 6,500(SRC). According to a classification scheme(2), this estimated Koc value suggests that genistein is expected to be immobile in soil. The estimated pKa value of 7.63(3), indicates that this compound will partially exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links
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Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic Acid

Compound Details

Synonymous names
L-Saccharopine
saccharopine
997-68-2
accharopin
epsilon-N-(L-glutar-2-yl)-L-lysine
Saccharopin
N6-(L-1,3-dicarboxypropyl)-L-lysine
WBQ73O8W32
N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid
N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid
L-Glutamic acid, N-[(5S)-5-amino-5-carboxypentyl]-
((S)-5-amino-5-carboxypentyl)-L-glutamic acid
N-((5S)-5-AMINO-5-CARBOXYPENTYL)-L-GLUTAMIC ACID
UNII-WBQ73O8W32
L-GLUTAMIC ACID, N-((5S)-5-AMINO-5-CARBOXYPENTYL)-
(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid
L-Saccharopin
SACCHAROPINE, L-
N-(5-amino-5-carboxypentyl)-L-glutamic acid
L-SACCHAROPINE [MI]
SCHEMBL187831
L-Glutamic acid, N-(5-amino-5-carboxypentyl)-, (S)-
CHEBI:16927
DTXSID80862507
AKOS030623049
CS-W021047
DB04207
HY-W040307
N(6)-(L-1,3-dicarboxypropyl)-L-lysine
N-(5-amino-5-carboxypentyl)-glutamic acid
NS00014873
L-N-(5-amino-5-carboxypentyl)-Glutamic acid
.EPSILON.-N-(L-GLUTAR-2-YL)-L-LYSINE
C00449
(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid
A937066
Q3132238
2-[(5-Amino-5-carboxy-pentyl)amino]pentanedioic acid
(S)-2-((S)-5-amino-5-carboxypentylamino)pentanedioic acid
BE230516-20C4-4441-BF27-4117776E281D
Microorganism:

Yes

IUPAC name(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
SMILESC(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N
InchiInChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
FormulaC11H20N2O6
PubChem ID160556
Molweight276.29
LogP-5.5
Atoms19
Bonds11
H-bond Acceptor8
H-bond Donor5
Chemical Classificationamines organic acids nitrogen compounds carboxylic acids
CHEBI-ID16927
Supernatural-IDSN0467279-01

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


2-hydroxy-2-propan-2-ylbutanedioic Acid

Compound Details

Synonymous names
2-Isopropylmalic acid
3237-44-3
2-hydroxy-2-isopropylsuccinic acid
alpha-isopropylmalate
alpha-isopropylmalic acid
2-hydroxy-2-propan-2-ylbutanedioic acid
3-carboxy-3-hydroxyisocaproic acid
2-Hydroxy-2-(1-methylethyl)butanedioic acid
2-hydroxy-2-(propan-2-yl)butanedioic acid
A7T9UY4KVU
Malic acid, 2-isopropyl-
butanedioic acid, 2-hydroxy-2-(1-methylethyl)
3-hydroxy-4-methyl-3-carboxypentanoate
2-isopropylmalate
3-carboxy-3-hydroxy-4-methylpentanoate
alpha-IPM
2-HYDROXY-2-ISOPROPYLSUCCINICACID
UNII-A7T9UY4KVU
bmse000982
bmse001025
SCHEMBL59972
2-Isopropylmalic acid, 98%
.ALPHA.-ISOPROPYLMALATE
CHEBI:28635
DTXSID70863129
DTXSID201021196
HY-N9960
AKOS030570175
SB84200
beta-hydroxy-beta-carboxy-isocaproic acid
AS-81339
3-carboxy-3-hydroxy-4-methylpentanoic acid
CS-0226996
NS00014675
F83120
Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-
J-018719
Q15426256
CD7B7575-5C65-4347-9BAC-D899775FC34D
Microorganism:

Yes

IUPAC name2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(CC(=O)O)(C(=O)O)O
InchiInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
FormulaC7H12O5
PubChem ID77
Molweight176.17
LogP-0.2
Atoms12
Bonds4
H-bond Acceptor5
H-bond Donor3
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID35128
Supernatural-IDSN0026708

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


Acetic Acid

Mass-Spectra

Compound Details

Synonymous names
acetic acid
ethanoic acid
64-19-7
Acetic acid glacial
Ethylic acid
Vinegar acid
Glacial acetic acid
Acetic acid, glacial
Methanecarboxylic acid
Acetasol
Essigsaeure
Acide acetique
Pyroligneous acid
Vinegar
Azijnzuur
Aceticum acidum
Acido acetico
Octowy kwas
Aci-jel
HOAc
ethoic acid
Kyselina octova
Orthoacetic acid
AcOH
Azijnzuur [Dutch]
Ethanoic acid monomer
Acetic
Essigsaeure [German]
Caswell No. 003
Otic Tridesilon
Octowy kwas [Polish]
Acetic acid (natural)
Acide acetique [French]
Acido acetico [Italian]
FEMA No. 2006
Kyselina octova [Czech]
MeCOOH
Acetic acid-17O2
Otic Domeboro
Acidum aceticum glaciale
Acidum aceticum
CH3-COOH
acetic acid-
CH3CO2H
UN2789
UN2790
EPA Pesticide Chemical Code 044001
NSC 132953
NSC-132953
NSC-406306
BRN 0506007
Acetic acid, diluted
INS NO.260
Acetic acid [JAN]
DTXSID5024394
MeCO2H
CHEBI:15366
AI3-02394
CH3COOH
INS-260
Q40Q9N063P
E-260
10.Methanecarboxylic acid
CHEMBL539
NSC-111201
NSC-112209
NSC-115870
NSC-127175
Acetic acid-2-13C,d4
INS No. 260
DTXCID304394
E 260
Acetic-13C2 acid (8CI,9CI)
Ethanoat
Shotgun
MFCD00036152
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
285977-76-6
68475-71-8
C2:0
acetyl alcohol
Orlex
Vosol
ACETIC-1-13C-2-D3 ACID-1 H (D)
WLN: QV1
ACETIC ACID (MART.)
ACETIC ACID [MART.]
Acetic acid, >=99.7%
57745-60-5
63459-47-2
FEMA Number 2006
ACETIC-13C2-2-D3 ACID, 97 ATOM % 13C, 97 ATOM % D
Acetic acid, ACS reagent, >=99.7%
ACY
HSDB 40
CCRIS 5952
79562-15-5
methane carboxylic acid
EINECS 200-580-7
Acetic acid 0.25% in plastic container
Essigsaure
Ethylate
acetic aicd
acetic-acid
Glacial acetate
acetic cid
actic acid
UNII-Q40Q9N063P
acetic -acid
Distilled vinegar
Methanecarboxylate
Acetic acid, glacial [USP:JAN]
Acetasol (TN)
Acetic acid,glacial
Carboxymethyl radical
for LC-MS
Vinegar (Salt/Mix)
HOOCCH3
546-67-8
Acetic acid LC/MS Grade
ACETIC ACID [II]
ACETIC ACID [MI]
Acetic acid, ACS reagent
bmse000191
bmse000817
bmse000857
Otic Domeboro (Salt/Mix)
EC 200-580-7
Acetic acid (JP17/NF)
ACETIC ACID [FHFI]
ACETIC ACID [INCI]
Acetic Acid [for LC-MS]
ACETIC ACID [VANDF]
NCIOpen2_000659
NCIOpen2_000682
Acetic acid, glacial (USP)
4-02-00-00094 (Beilstein Handbook Reference)
77671-22-8
Glacial acetic acid (JP17)
UN 2790 (Salt/Mix)
ACETIC ACID [WHO-DD]
ACETIC ACID [WHO-IP]
ACETICUM ACIDUM [HPUS]
GTPL1058
Acetic Acid Glacial HPLC Grade
Acetic acid, analytical standard
Acetic acid, Glacial USP grade
Acetic acid, puriss., >=80%
Acetic acid, 99.8%, anhydrous
Acetic acid, AR, >=99.8%
Acetic acid, LR, >=99.5%
DTXSID001043500
Acetic acid, extra pure, 99.8%
Acetic acid, 99.5-100.0%
Acetic acid, Glacial, ACS Reagent
STR00276
Acetic acid, puriss., 99-100%
Tox21_301453
Acetic acid, glacial, >=99.85%
BDBM50074329
FA 2:0
LMFA01010002
NSC132953
NSC406306
STL264240
Acetic acid, for HPLC, >=99.8%
AKOS000268789
ACIDUM ACETICUM [WHO-IP LATIN]
DB03166
MCULE-8295936189
UN 2789
Acetic acid, >=99.5%, FCC, FG
Acetic acid, natural, >=99.5%, FG
Acetic acid, ReagentPlus(R), >=99%
CAS-64-19-7
USEPA/OPP Pesticide Code: 044001
Acetic acid, USP, 99.5-100.5%
NCGC00255303-01
Acetic acid 1000 microg/mL in Methanol
Acetic acid, SAJ first grade, >=99.0%
DB-085748
Acetic acid 1000 microg/mL in Acetonitrile
Acetic acid, >=99.99% trace metals basis
Acetic acid, JIS special grade, >=99.7%
Acetic acid, purified by double-distillation
NS00002089
Acetic acid, UV HPLC spectroscopic, 99.9%
EN300-18074
Acetic acid, Vetec(TM) reagent grade, >=99%
Bifido Selective Supplement B, for microbiology
C00033
D00010
ORLEX HC COMPONENT ACETIC ACID, GLACIAL
Q47512
VOSOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, glacial, electronic grade, 99.7%
TRIDESILON COMPONENT ACETIC ACID, GLACIAL
A834671
ACETASOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, >=99.7%, SAJ super special grade
ACETIC ACID, GLACIAL COMPONENT OF BOROFAIR
ACETIC ACID, GLACIAL COMPONENT OF ORLEX HC
ACETIC ACID, GLACIAL COMPONENT OF VOSOL HC
SR-01000944354
ACETIC ACID, GLACIAL COMPONENT OF TRIDESILON
SR-01000944354-1
ACETIC ACID, GLACIAL COMPONENT OF ACETASOL HC
Glacial acetic acid, meets USP testing specifications
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Acetic acid, >=99.7%, suitable for amino acid analysis
Acetic acid, >=99.7%, for titration in non-aqueous medium
Acetic acid, for luminescence, BioUltra, >=99.5% (GC)
Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%
Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)
Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard
Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%
Glacial Acetic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
158461-04-2
2887-46-9
Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
Microorganism:

Yes

IUPAC nameacetic acid
SMILESCC(=O)O
InchiInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
FormulaC2H4O2
PubChem ID176
Molweight60.05
LogP-0.2
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids
CHEBI-ID15366
Supernatural-IDSN0314461

mVOC Specific Details

Boiling Point
DegreeReference
117.9 °C peer reviewed
Volatilization
The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)
Vapor Pressure
PressureReference
15.7 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179743
MS-MS Spectrum 182077
MS-MS Spectrum 182078
MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179744
MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179742
MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182076
MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaNeisseria MeningitidisNANAAllardyce et al. 2006
ProkaryotaNeisseria MeningitidisNANAScotter et al. 2006
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANAAllardyce et al. 2006
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaKlebsiella PneumoniaeNANARees et al. 2016a
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaAspergillus FumigatusNANABazemore et al. 2012
ProkaryotaEscherichia ColiNANABoots et al. 2014
ProkaryotaHaemophilus InfluenzaeNANAFilipiak et al. 2012
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
ProkaryotaStaphylococcus EpidermidisNATimm et al. 2018
EukaryotaTrichoderma Harzianum0NALi et al. 2018
EukaryotaTrichoderma Virens0NALi et al. 2018
EukaryotaTrichoderma HarzianumNALi et al. 2018
EukaryotaTrichoderma VirensNALi et al. 2018
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
EukaryotaMortierella Alpina/globalpinaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Angustaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Bainieriisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Exiguaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Gamsiiisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Gemmiferaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaPodila Horticolaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaPodila Humilis/verticilataisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Hyalinaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaEntomortierella Parvisporaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Pseudozygosporaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Solitariaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Zonataisolate from different types of soil in AustriaTelagathoti et al. 2021
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus VelezensisNARiu et al. 2022
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaBacillus Sp.Highly attractive to Mexican fruit flies.NASchulz and Dickschat 2007
ProkaryotaStaphylococcus Sp.Highly attractive to Mexican fruit flies.NASchulz and Dickschat 2007
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaVeillonella Sp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
ProkaryotaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
EukaryotaPenicillium Aurantiogriseumn/aNABörjesson et al. 1990
ProkaryotaBacteroides Biviusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Distasonisn/aNAWiggins et al. 1985
ProkaryotaBacteroides Ovatusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Thetaiotaomicronn/aNAWiggins et al. 1985
ProkaryotaBacteroides Vulgatusn/aNAWiggins et al. 1985
ProkaryotaClostridium Cadaverumn/aNAWiggins et al. 1985
ProkaryotaClostridium Histolyticumn/aNAWiggins et al. 1985
ProkaryotaClostridium Tertiumn/aNAWiggins et al. 1985
ProkaryotaClostridium Bifermentansn/aNAWiggins et al. 1985
ProkaryotaClostridium Fallaxn/aNAWiggins et al. 1985
ProkaryotaClostridium Butyricumn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Intermedian/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Nucleatumn/aNAKurita-Ochiai et al. 1995
ProkaryotaActinobacillus Actinomycetemcomitansn/aNAKurita-Ochiai et al. 1995
ProkaryotaCapnocytophaga Ochracean/aNAKurita-Ochiai et al. 1995
ProkaryotaEscherichia Colin/aNABunge et al. 2008
ProkaryotaShigella Flexnerin/aNABunge et al. 2008
ProkaryotaSalmonella Enterican/aNABunge et al. 2008
EukaryotaCandida Tropicalisn/aNABunge et al. 2008
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
ProkaryotaKlebsiella Pneumoniaen/aNAJulak et al. 2003
ProkaryotaStaphylococcus Aureusn/aNAJulak et al. 2003
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaAcinetobacter Baumanniiclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Europaeusclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Capillosusclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEnterococcus Faecalisclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
ProkaryotaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
ProkaryotaNocardia Sp.clinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Acnesclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
ProkaryotaProteus Mirabilisclinical exudatesJulak et al. 2003
ProkaryotaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Agalactiaeclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Viridansclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Uberismilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus Dysgalactiaemilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
EukaryotaSaccharomyces Cerevisiaegrape vineBecher et al. 2012
EukaryotaPenicillium CamembertiNALarsen 1998
EukaryotaPenicillium CaseifulvumNALarsen 1998
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaPseudomonas Brassicacearumreduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
ProkaryotaAcetobacter IndonesiensisNANATran et al. 2022
EukaryotaLentinula EdodesGeng et al. 2024
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
ProkaryotaLactobacillus PlantarumZhang et al. 2023
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
ProkaryotaLactobacillus PlantarumMa et al. 2023
EukaryotaAspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaEscherichia Colihuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaNeisseria Meningitidishuman bloodSIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas Aeruginosahuman bloodSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus Aureushuman bloodSIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStreptococcus Pneumoniaehuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaKlebsiella Pneumoniaehuman bloodSPME/GCxGC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaAspergillus FumigatusSDA + ElastinTD/GC-MSno
ProkaryotaEscherichia ColiMueller–HintonTD/GC-MSno
ProkaryotaHaemophilus InfluenzaeTryptic soya supp. factors X&VTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno
EukaryotaTrichoderma HarzianumPDA plateSPME-GC-MSno
EukaryotaTrichoderma VirensPDA plateSPME-GC-MSno
EukaryotaTrichoderma Harzianumpotato dextrose agarSPME, GC-MSno
EukaryotaTrichoderma Virenspotato dextrose agarSPME, GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
EukaryotaMortierella Alpina/globalpinaPD agarPTR-ToF-MSno
EukaryotaMortierella AngustaPD agarPTR-ToF-MSno
EukaryotaMortierella BainieriPD agarPTR-ToF-MSno
EukaryotaLinnemannia ExiguaPD agarPTR-ToF-MSno
EukaryotaLinnemannia GamsiiPD agarPTR-ToF-MSno
EukaryotaMortierella GemmiferaPD agarPTR-ToF-MSno
EukaryotaPodila HorticolaPD agarPTR-ToF-MSno
EukaryotaPodila Humilis/verticilataPD agarPTR-ToF-MSno
EukaryotaLinnemannia HyalinaPD agarPTR-ToF-MSno
EukaryotaEntomortierella ParvisporaPD agarPTR-ToF-MSno
EukaryotaMortierella PseudozygosporaPD agarPTR-ToF-MSno
EukaryotaMortierella SolitariaPD agarPTR-ToF-MSno
EukaryotaMortierella ZonataPD agarPTR-ToF-MSno
ProkaryotaStaphylococcus AureusBHI media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus VelezensisTSA mediaSPME/GC-MSno
ProkaryotaEscherichia Colirocket lysateHS-SPME/GC-MSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaVeillonella Sp.n/an/ano
ProkaryotaBacteroides Fragilisn/an/ano
EukaryotaPenicillium Aurantiogriseumn/an/ano
ProkaryotaBacteroides Biviusn/an/ano
ProkaryotaBacteroides Distasonisn/an/ano
ProkaryotaBacteroides Ovatusn/an/ano
ProkaryotaBacteroides Thetaiotaomicronn/an/ano
ProkaryotaBacteroides Vulgatusn/an/ano
ProkaryotaClostridium Cadaverumn/an/ano
ProkaryotaClostridium Histolyticumn/an/ano
ProkaryotaClostridium Tertiumn/an/ano
ProkaryotaClostridium Bifermentansn/an/ano
ProkaryotaClostridium Fallaxn/an/ano
ProkaryotaClostridium Butyricumn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaActinobacillus Actinomycetemcomitansn/an/ano
ProkaryotaCapnocytophaga Ochracean/an/ano
ProkaryotaEscherichia Colin/an/ano
ProkaryotaShigella Flexnerin/an/ano
ProkaryotaSalmonella Enterican/an/ano
EukaryotaCandida Tropicalisn/an/ano
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
EukaryotaMuscodor Albusn/aHeadspace sampler/GC-MSno
ProkaryotaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaStaphylococcus AureusVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaAcinetobacter Baumanniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEnterococcus Faecalispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaNocardia Sp.peptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaProteus Mirabilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Agalactiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Viridanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus UberisGCMS DSQno
ProkaryotaStreptococcus DysgalactiaeGCMS DSQno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
EukaryotaPenicillium Camembertino
EukaryotaPenicillium Caseifulvumno
ProkaryotaArthrobacter AgilisLB medium/NA mediumSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
ProkaryotaAcetobacter Indonesiensissugared green and black teaHS-SPME-GC/MSno
EukaryotaLentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
EukaryotaAspergillus Flavusinoculated potato samplesGC-MSno


(Z)-docos-13-enoic Acid

Compound Details

Synonymous names
ERUCIC ACID
(Z)-Docos-13-enoic acid
112-86-7
cis-13-Docosenoic acid
13-Docosenoic acid, (Z)-
13-cis-Docosenoic acid
Hystrene 2290
13Z-docosenoic acid
13-Docosenoic acid, (13Z)-
Prifrac 2990
cis-erucic acid
Z-13-Docosenoic acid
13-Docosenoic acid
(Z)-13-Docosenoic acid
delta13-cis-Docosenoic acid
delta13:14-Docosenoic acid
(13Z)-13-Docosenoic acid
Erucasaeure
CHEBI:28792
cis-eruic acid
HSDB 5015
(13Z)-Docosenoic acid
13(Z)-Docosenoic Acid
NSC 6814
EINECS 204-011-3
C22:1n-9
(13Z)-docos-13-enoic acid
.delta.13-cis-Docosenoic acid
Erucic acid, 85%
UNII-075441GMF2
docos-13c-enoic acid
AI3-18180
Prifac 2990
22:1omega9
NSC-6814
MFCD00063188
NOURACID RE 07
075441GMF2
JARIC 22:1
cis-Delta(13)-docosenoic acid
DTXSID8026931
FA 22:1
13-Docosenoic acid, (13Z)-, dimer
(Z)-13-docosenoate
22:1(N-9)
63541-50-4
1072-39-5
docosensaure
erucasaure
NSC6814
13-docosenoate
13-Docosensaure
C22-fatty acid
cis-13-Docosenoate
Edenor C 22 Eruca
Docosensaure, 13-cic
Edenor U 122
Cis 13-docosaenoic Acid
Erucic acid, >=99%
delta 13-cis-Docosenoate
delta.13-cis-Docosenoate
Cis-docos-13-enoic Acid
ERUCIC ACID [MI]
(Z)-Docos-13-enoicacid
(13Z)-13-Docosenoate
ERUCIC ACID [HSDB]
ERUCIC ACID [INCI]
SCHEMBL5987
13-Docosenoic acid, (Z)
C22:1,n-9 cis
delta 13-cis-Docosenoic acid
delta.13-cis-Docosenoic acid
Docosenoic acid, 13-(Z)-
Fatty Acid 22:1 n-9 cis
Fatty Acid cis 22:1 n-9
DTXCID706931
CHEMBL1173380
Erucic acid, analytical standard
HY-N7109A
(13Z)-13-Docosenoic acid #
13-DOCOSENsaure (ALTSTOFF)
HMS3649F15
HY-N7109
13-DOCOSENSAEURE (ALTSTOFF)
Tox21_200242
BDBM50463967
LMFA01030089
AKOS015961814
DELTA 13:14-DOCOSENOIC ACID
Erucic acid, >=99% (capillary GC)
Erucic acid, technical, ~90% (GC)
13-docosenoic acid (ACD/Name 4.0)
CCG-267904
DELTA(13)-CIS-DOCOSENOIC ACID
NCGC00166073-01
NCGC00166073-02
NCGC00166073-04
NCGC00257796-01
CAS-112-86-7
FA(22:1(13Z))
22:1 n-9
CS-0014094
CS-0203830
D0965
NS00005003
S5383
C08316
F17010
Q413531
SR-01000946653
ERUCIC ACID (CONSTITUENT OF BORAGE SEED OIL)
SR-01000946653-1
W-108635
084C86E4-C0FF-45E5-9F1D-09913C9193BE
Microorganism:

Yes

IUPAC name(Z)-docos-13-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)O
InchiInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
FormulaC22H42O2
PubChem ID5281116
Molweight338.6
LogP8.7
Atoms24
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID28792
Supernatural-IDSN0072224-01

mVOC Specific Details

Boiling Point
DegreeReference
265 °C peer reviewed
Volatilization
The estimated pKa of 4.7(1) indicates erucic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces or moist soil surfaces is not expected to be an important fate process(2). Erucic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.2X10-6 mm Hg(SRC), determined from a fragment constant method(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of undissociated erucic acid can be estimated to be 135,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that undissociated erucic acid is expected to be immobile in soil(SRC). The estimated pKa of erucic acid is 4.7(3), indicating that this compound will almost entirely exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(9Z,12Z)-octadeca-9,12-dienoic Acid

Mass-Spectra

Compound Details

Synonymous names
linoleic acid
60-33-3
Linolic acid
(9Z,12Z)-octadeca-9,12-dienoic acid
Telfairic acid
cis,cis-Linoleic acid
Linoleate
9,12-Linoleic acid
Emersol 315
cis,cis-9,12-Octadecadienoic acid
Unifac 6550
9Z,12Z-Linoleic acid
cis-9,cis-12-Octadecadienoic acid
Emersol 310
(Z,Z)-9,12-Octadecadienoic acid
Extra Linoleic 90
9Z,12Z-octadecadienoic acid
9-cis,12-cis-Linoleic acid
all-cis-9,12-Octadecadienoic acid
acide linoleique
Linoleic
acido linoleico
Leinoleic acid
9,12-Octadecadienoic acid (9Z,12Z)-
9-cis,12-cis-Octadecadienoic acid
alpha-Linoleic acid
Ronacare asc 3
(9Z,12Z)-Octadecadienoic acid
acide cis-linoleique
Linoleic acid, pure
CCRIS 650
9,12-Octadecadienoic acid (Z,Z)-
9,12-Octadecadienoic acid
CHEBI:17351
HSDB 5200
UNII-9KJL21T0QJ
cis-delta9,12-Octadecadienoic acid
EINECS 200-470-9
9KJL21T0QJ
cis-Delta(9,12)-octadecadienoic acid
9,12-Octadecadienoic acid, (Z,Z)-
NSC 281243
NSC-281243
8024-22-4
DTXSID2025505
AI3-11132
cis-9, cis-12-octadecadienoic acid
C18:2 (n-6)
FEMA NO. 3380, LINOLEIC ACID-
CHEMBL267476
DTXCID505505
9-cis,12-cis-Octadecadienoate
8016-21-5
delta9,12-Octadecadienoic acid
C18:2
C18:2, n-6,9 all-cis
MFCD00064241
NSC281243
cis,cis-linoleate
NCGC00091049-04
VITAMIN F COMPONENT LINOLEIC ACID
VESPULA PENSYLVANICA B708568K063
LINOLEIC ACID (MART.)
LINOLEIC ACID [MART.]
C18:2 9c, 12c omega6 todos cis-9,12-octadienoico
CAS-60-33-3
14C-Linoleic acid
(9Z,12Z)-9,12-octadecadienoic acid
(14C)-Linoleic acid
octadeca-9,12-dienoic acid
SR-01000944790
(14C)alpha-Linolenic acid
9,12 Octadecadienoic Acid
acidelinoleique
7552P0K6PN
Linolate
Acid, 9,12-Octadecadienoic
linoleic-acid
Leinolic acid
trans-9,trans-12-Octadecadienoic acid
85594-37-2
9Z,12Z-Linoleate
80969-37-5
n-6,9 all-cis
Linoleic acid, 95%
9Z,12Z-Octadecadienoate
9-cis,12-cis-Linoleate
Linoleic acid, >=95%
Linoleic acid, >=99%
bmse000497
bmse000604
Epitope ID:117705
POLYLIN NO 515
LINOLEIC ACID [MI]
SCHEMBL7067
(9Z,12Z)-9,12-Octadecadienoic-1-13C Acid
Fatty Acid 18:2 n-6
POLYIN NO.515
cis,12-Octadecadienoic acid
LINOLEIC ACID [FCC]
Pamolyn 125 (Salt/Mix)
cis-D9,12-Octadecadienoate
BSPBio_001374
LINOLEIC ACID [HSDB]
LINOLEIC ACID [INCI]
CCRIS 652
LINOLEIC ACID [VANDF]
UNII-7552P0K6PN
all-cis-9,12-Octadecadienoate
BML3-C03
cis-9,cis-12-Octadecadienoate
GTPL1052
Linoleic acid, >=95%, FG
Linoleic acid, puriss., 90%
LINOLEIC ACID [WHO-DD]
(Z,Z)-9,12-Octadecadienoate
ACon1_000270
BDBM22231
cis-D9,12-Octadecadienoic acid
Linoleic acid, >=93% (GC)
CHEBI:137735
9,12-Octadecadienoic acid, (Z,Z)-, labeled with carbon-14
HMS1361E16
HMS1791E16
HMS1989E16
HMS3402E16
HMS3649F07
HMS3886F05
Linoleic acid, analytical standard
9,12-Octadecadienoic acid (VAN)
cis,cis,9,12-Octadecadienoic acid
HY-N0729
9,12-Octadecadienoic acid, (Z)-
Tox21_111067
Tox21_202171
Tox21_303080
(9Z,12Z)-9,12-Octadecadienoate
C18:2 9c
cis,cis-octadeca-9,12-dienoic acid
cis-9,cis-12-Octadecadienoic acid,
LMFA01030120
s5821
(Z,Z)-Octadeca-9, 12-dienoic acid
9,12-Octadecadienoic acid, (E,E)-
9,12-Octadecadienoic acid, cis,cis-
AKOS015951293
Cis, cis-octadeca-9,12-dienoic acid
DB14104
(Z)-9,12-OCTADECADIENOIC ACID
9-(Z), 12-(Z)-Octadecadienoic acid
cis-.DELTA.9,12-Octadecadienoic acid
IDI1_033844
NCGC00091049-01
NCGC00091049-02
NCGC00091049-03
NCGC00091049-05
NCGC00091049-06
NCGC00091049-07
NCGC00257024-01
NCGC00259720-01
12c omega6 todos cis-9,12-octadienoico
AC-33770
AS-12672
BP-31121
FA(18:2(9Z,12Z))
Linoleic acid, technical, 60-74% (GC)
Octadeca-9,12-dienoic acid, (cis,cis)-
AI3-36448
9,Z)-
CS-0009742
L0053
L0124
NS00010521
C01595
EN300-383983
LINOLEIC ACID (CONSTITUENT OF SPIRULINA)
9, (Z)-
A832696
Q407426
LINOLEIC ACID (CONSTITUENT OF FLAX SEED OIL)
LINOLEIC ACID (CONSTITUENT OF SAW PALMETTO)
SR-01000944790-1
SR-01000944790-3
BRD-K08973992-001-03-9
LINOLEIC ACID (CONSTITUENT OF BORAGE SEED OIL)
LINOLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]
5CE5E1F3-8859-4C5B-9AFE-E44A7076DF6E
LINOLEIC ACID (C18:2) (CONSTITUENT OF KRILL OIL)
LINOLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Linoleic acid, liquid, BioReagent, suitable for cell culture
Linoleic acid, 2.0 mg/mL in ethanol, certified reference material
cis,cis-9,12-octadecadienoic acid; LINOLEATE; emersol315; Linoleic; unifac6550;
30175-49-6
LIN
Microorganism:

Yes

IUPAC name(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)O
InchiInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
FormulaC18H32O2
PubChem ID5280450
Molweight280.4
LogP6.8
Atoms20
Bonds14
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID17351
Supernatural-IDSN0278401-02

mVOC Specific Details

Boiling Point
DegreeReference
230 °C peer reviewed
Volatilization
The Henry's Law constant for linoleic acid is estimated as 2.0X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 8.68X10-7 mm Hg(1), and water solubility, 1.59 mg/L(2). This Henry's Law constant indicates that linoleic acid is expected to be essentially nonvolatile from water surfaces(3). Linoleic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Linoleic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure.
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., New York, NY: Hemisphere Pub Corp, Vol 5 (1998) (2) Mabrouk AF, Dugan LR Jr; J American Oil Chemists Society 38(1): 9-13 (1961) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of linoleic acid can be estimated to be 1.2X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that undissociated linoleic acid is expected to be immobile mobility in soil. The pKa of linoleic acid is 4.77(3), indicating that this compound will exist primarily in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Jan 20, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 726 (1979) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
8.68X10-7 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., NY, NY: Hemisphere Pub Corp, Vol 5 (1998)
MS-Links
MS-MS Spectrum 4368 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201658
MS-MS Spectrum 201668
MS-MS Spectrum 201656
MS-MS Spectrum 4369 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201665
MS-MS Spectrum 932 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201660
MS-MS Spectrum 4366 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 225302
MS-MS Spectrum 930 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201661
MS-MS Spectrum 201667
MS-MS Spectrum 4364 - FAB-EBEB (JMS-HX/HX 110A, JEOL) Negative
MS-MS Spectrum 225300
MS-MS Spectrum 201663
MS-MS Spectrum 201657
MS-MS Spectrum 4365 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201659
MS-MS Spectrum 225301
MS-MS Spectrum 201664
MS-MS Spectrum 4367 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201662
MS-MS Spectrum 201666
MS-MS Spectrum 931 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_N105527_9CB7
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_N105528_B8BB
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_N105553_60AD
Massbank Spectrum MSBNK-BGC_Munich-RP029501
Massbank Spectrum MSBNK-BGC_Munich-RP029502
Massbank Spectrum MSBNK-BGC_Munich-RP029503
Massbank Spectrum MSBNK-BGC_Munich-RP029511
Massbank Spectrum MSBNK-BGC_Munich-RP029512
Massbank Spectrum MSBNK-BS-BS001064
Massbank Spectrum MSBNK-BS-BS001065
Massbank Spectrum MSBNK-BS-BS001066
Massbank Spectrum MSBNK-BS-BS001067
Massbank Spectrum MSBNK-BS-BS001068
Massbank Spectrum MSBNK-Eawag-EQ331601
Massbank Spectrum MSBNK-Eawag-EQ331602
Massbank Spectrum MSBNK-Eawag-EQ331603
Massbank Spectrum MSBNK-Eawag-EQ331604
Massbank Spectrum MSBNK-Eawag-EQ331605
Massbank Spectrum MSBNK-Eawag-EQ331606
Massbank Spectrum MSBNK-Eawag-EQ331651
Massbank Spectrum MSBNK-Eawag-EQ331652
Massbank Spectrum MSBNK-Eawag-EQ331653
Massbank Spectrum MSBNK-Eawag-EQ331654
Massbank Spectrum MSBNK-Eawag-EQ331655
Massbank Spectrum MSBNK-ISAS_Dortmund-IA000127
Massbank Spectrum MSBNK-ISAS_Dortmund-IA000128
Massbank Spectrum MSBNK-ISAS_Dortmund-IA000129
Massbank Spectrum MSBNK-ISAS_Dortmund-IA000496
Massbank Spectrum MSBNK-ISAS_Dortmund-IA000497
Massbank Spectrum MSBNK-ISAS_Dortmund-IA000498
Massbank Spectrum MSBNK-Kazusa-KZ000056
Massbank Spectrum MSBNK-Keio_Univ-KO001295
Massbank Spectrum MSBNK-Keio_Univ-KO001296
Massbank Spectrum MSBNK-Keio_Univ-KO001297
Massbank Spectrum MSBNK-Keio_Univ-KO001298
Massbank Spectrum MSBNK-Keio_Univ-KO001299
Massbank Spectrum MSBNK-Kyoto_Univ-CA000167
Massbank Spectrum MSBNK-Metabolon-MT000114
Massbank Spectrum MSBNK-RIKEN-PR010199

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


3-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
ISOVALERIC ACID
3-Methylbutanoic acid
503-74-2
Isopentanoic acid
3-Methylbutyric acid
Delphinic acid
Isopropylacetic acid
Isovalerianic acid
Butanoic acid, 3-methyl-
Isobutylformic acid
Isovalerianic
beta-Methylbutyric acid
Acetic acid, isopropyl-
3-Methylbutyrate
Butyric acid, 3-methyl-
3-methyl-butanoic acid
Kyselina isovalerova
Isobutyl formic acid
Isovaleriansaeure
FEMA No. 3102
3-methyl-n-butyric acid
Isovaleric acid (natural)
FEMA Number: 3102
3-Methylbuttersaeure
3-methyl butyric acid
3-methyl-butyric acid
NSC 62783
HSDB 629
.beta.-Methylbutyric acid
EINECS 207-975-3
MFCD00002726
b-Methylbutyric acid
UNII-1BR7X184L5
BRN 1098522
DELPHINIC-ACID
DTXSID5029182
CHEBI:28484
AI3-24132
1BR7X184L5
NSC-62783
3,4-Diisovaleryl adrenaline
DTXCID309182
3-Methyl-d3-butyric--d4 Acid
EC 207-975-3
4-02-00-00895 (Beilstein Handbook Reference)
Butanoic acid, 3-methyl-, (R)-
isopropylacetate
IVA
ISOVALERIC ACID (MART.)
ISOVALERIC ACID [MART.]
Kyselina isovalerova [Czech]
92634-50-9
methyl butanoic acid
METHYLBUTANOIC ACID
b-Methylbutyrate
iso-valeric acid
3-Methylbutanoicacid
iso-C4H9COOH
Isovaleric acid, 99%
bmse000373
SCHEMBL43436
ISOVALERIC ACID [MI]
ISOVALERIC ACID [FCC]
ISOVALERIC ACID [FHFI]
ISOVALERIC ACID [HSDB]
CHEMBL568737
WLN: QV1Y1&1
ISOVALERIC ACID [WHO-DD]
AMY40214
BCP32116
NSC62783
STR08356
Isovaleric acid, analytical standard
Tox21_201604
BBL027399
Isovaleric acid (mixture of isomers)
LMFA01020181
s6287
STL146358
AKOS000119861
Isovaleric acid, >=99%, FCC, FG
CS-W013696
DB03750
HY-W012980
MCULE-5805071360
3-Methylbutyric acid: isopropyl-Acetate
Isovaleric acid sodium salt (Salt/Mix)
Isovaleric acid, natural, >=98%, FG
NCGC00249082-01
NCGC00259153-01
35915-22-1
CAS-503-74-2
3-Methylbutyric acid: isopropyl-Acetic acid
M0182
NS00001831
EN300-19718
C08262
D78213
Q415536
J-522594
F2191-0067
Z104474910
3-Methylbutanoic acid;3-Methylbutyric acid;Isopentanoic acid
InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7
Microorganism:

Yes

IUPAC name3-methylbutanoic acid
SMILESCC(C)CC(=O)O
InchiInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
FormulaC5H10O2
PubChem ID10430
Molweight102.13
LogP1.2
Atoms7
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID28484
Supernatural-IDSN0117561

mVOC Specific Details

Boiling Point
DegreeReference
176.5 °CPhysProp
176.5 DEG C @ 760 MM HGLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-98
Volatilization
The Henry's Law constant for isovaleric acid was measured as 8.33X10-7 atm-cu m/mole(1). This value indicates that isovaleric acid will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 45 days(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 330 days(2,SRC). In addition, a pKa of 4.78 for isovaleric acid(3) indicates that isovaleric acid will not significantly volatilize from water as it will exist predominately in the ionic form under environmental pHs(SRC). Isovaleric acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isovaleric acid is not expected to volatilize from dry soil surfaces(SRC) based on a measured vapor pressure of 0.44 mm Hg(4).
Literature: (1) Khan I, Brimblecombe P; J Aerosol Sci 23: S897-S900 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Leung HW, Paustenbach DJ; Am J Ind Med 18: 714-23 (1990) (4) Yaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston,TX: Gulf Publ Co. p. 387 (1994)
Soil Adsorption
The Koc of isovaleric acid is estimated as approximately 100(SRC), using a measured log Kow of 1.16(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that isovaleric acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.44 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston, TX: Gulf Publishing Co. p. 387 (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNANAAhmed et al. 2023
ProkaryotaStaphylococcus AureusNANAAhmed et al. 2023
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaCorynebacterium Striatumclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus EpidermidisNALemfack et al. 2016
ProkaryotaStaphylococcus Epidermidisclinical isolate,noseLemfack et al. 2016
ProkaryotaStaphylococcus Epidermidisclinical isolate,catheterLemfack et al. 2016
ProkaryotaStaphylococcus Haemolyticusclinical isolate,human skinLemfack et al. 2016
ProkaryotaStaphylococcus Intermediusclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Saccharolyticusclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Schleifericlinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus SciuriSouthernflying squirrel skinLemfack et al. 2016
ProkaryotaStaphylococcus Sciuriclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Warnericlinical isolate,human skinLemfack et al. 2016
ProkaryotaEscherichia ColiChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaStaphylococcus AureusChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaStaphylococcus EpidermidisNATimm et al. 2018
ProkaryotaStaphylococcus AureusChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaBacillus Tequilensisantifungal activity against the hyphae growth of Ceratocystis fimbriatarhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016Xu et al. 2021
ProkaryotaStaphylococcus EpidermidisDSMZ - Deutsche Sammlung von Mikroorganismen und ZellkulturenVerhulst et al. 2009
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
ProkaryotaStenotrophomonas Maltophiliaantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)shoots of tomato plants (Elpida F1, Enza Zaden)López et al. 2021
ProkaryotaStaphylococcus Pasteuriantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)fruits of tomato plants (Elpida F1, Enza Zaden)López et al. 2021
ProkaryotaPseudomonas Mediterraneaantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)roots of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaBacillus Sp.antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)NALópez et al. 2021
ProkaryotaStreptococcus PyogenesNational Collection of Type CulturesSlade et al. 2022
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus VelezensisNARiu et al. 2022
ProkaryotaKlebsiella Pneumoniaen/aNAJulak et al. 2003
ProkaryotaStaphylococcus Aureusn/aNAJulak et al. 2003
ProkaryotaStaphylococcus Aureusmilk of cowsHettinga et al. 2008
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
ProkaryotaStaphylococcus Xylosusn/aNASchulz and Dickschat 2007
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/aNABlom et al. 2011
ProkaryotaBurkholderia Caledonican/aNABlom et al. 2011
ProkaryotaBurkholderia Caribensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Glathein/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Xenovoransn/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaPseudomonas Chlororaphisn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNATait et al. 2014
ProkaryotaKlebsiella Pneumoniaen/aNATait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNATait et al. 2014
ProkaryotaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
ProkaryotaStaphylococcus Sciuriattract Episyrphus balteatusfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al. 2011
ProkaryotaLactobacillus ParacaseinanaPogačić et al. 2016
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
ProkaryotaStreptomyces Sp.NAJones et al. 2017
EukaryotaAgaricus BisporusStimulation of spore germination of Agaricus bisporus.NAStotzky and Schenck 1976
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaBacteroides Distasonisn/aNAWiggins et al. 1985
ProkaryotaBacteroides Ovatusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Thetaiotaomicronn/aNAWiggins et al. 1985
ProkaryotaBacteroides Vulgatusn/aNAWiggins et al. 1985
ProkaryotaClostridium Bifermentansn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Intermedian/aNAKurita-Ochiai et al. 1995
ProkaryotaCapnocytophaga Ochracean/aNAKurita-Ochiai et al. 1995
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaActinomyces Europaeusclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Capillosusclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Fragilisclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
ProkaryotaPeptococcus Nigerclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Acnesclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
ProkaryotaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
EukaryotaMuscodor AlbusNAEzra et al. 2004
EukaryotaPenicillium Sp.NAEzra et al. 2004
EukaryotaPolyporus SulfureusNAEzra et al. 2004
EukaryotaPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al. 2012
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia AndauensisNANALjunggren et al. 2019
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
EukaryotaDebaryomyces HanseniiLi et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeNBTD/GC-MSno
ProkaryotaStaphylococcus AureusNBTD/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaCorynebacterium Striatumbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Epidermidisbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Haemolyticusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Intermediusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Saccharolyticusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Schleiferibrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Sciuribrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Warneribrain heart infusion mediumPorapak / GC/MSno
ProkaryotaEscherichia ColiTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno
ProkaryotaStaphylococcus AureusSodium chloride brothSPME, GC-MSno
ProkaryotaBacillus TequilensisLB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus Epidermidisblood agarGC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaStenotrophomonas MaltophiliaTYB mediaGC-MSno
ProkaryotaStaphylococcus PasteuriTYB mediaGC-MSno
ProkaryotaPseudomonas MediterraneaTYB mediaGC-MSno
ProkaryotaBacillus Sp.TYB mediaGC-MSno
ProkaryotaStreptococcus PyogenesTS agar/blood agarHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusLB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus VelezensisTSA media, sterile soilSPME/GC-MSno
ProkaryotaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaStaphylococcus AureusVF (peptone, NaCl)HS-SPME/GC-MS no
ProkaryotaStaphylococcus AureusGCMS DSQno
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaBurkholderia AndropogonisMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AnthinaMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaledonicaMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaribensisMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliMS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlatheiMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia XenovoransAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCellulomonas UdaMR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiMR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas ChlororaphisMS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaMR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
ProkaryotaStaphylococcus Sciuri873 liquid mediumSPME-GC/MSno
ProkaryotaLactobacillus Paracaseicurd-based broth mediumGC/MSyes
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
EukaryotaAgaricus Bisporusn/an/ano
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaBacteroides Distasonisn/an/ano
ProkaryotaBacteroides Ovatusn/an/ano
ProkaryotaBacteroides Thetaiotaomicronn/an/ano
ProkaryotaBacteroides Vulgatusn/an/ano
ProkaryotaClostridium Bifermentansn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaCapnocytophaga Ochracean/an/ano
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaMuscodor Albusno
EukaryotaPenicillium Sp.no
EukaryotaPolyporus Sulfureusno
EukaryotaPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Andauensisliquid YPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus Vulpistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
EukaryotaDebaryomyces Hanseniimeat with pork lardGC-MSno


2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
ISOBUTYRIC ACID
2-Methylpropanoic acid
79-31-2
Isobutanoic acid
2-Methylpropionic acid
Dimethylacetic acid
Iso-butyric acid
Isopropylformic acid
Propanoic acid, 2-methyl-
Isobutyrate
Cenex RP b2
alpha-Methylpropanoic acid
alpha-Methylpropionic acid
Acetic acid, dimethyl-
Propionic acid, 2-methyl-
Isobutanoate
Isobutyric acid (natural)
Tenox IBP-2
2-METHYL-PROPIONIC ACID
Kyselina isomaselna
Isobuttersaeure
iso-C3H7COOH
i-Butyric acid
Caswell No. 503AA
FEMA No. 2222
Tenox IBP-2 Grain Pr.
alpha-isobutyric acid
Kyselina isomaselna [Czech]
NSC 62780
2,2-dimethylacetic acid
HSDB 5228
Methylpropanoic acid, 2-
EINECS 201-195-7
.alpha.-Methylpropanoic acid
methylpropanoic acid
EPA Pesticide Chemical Code 101502
UNII-8LL210O1U0
BRN 0635770
2-Methylpropionsaeure
DTXSID4021636
CHEBI:16135
AI3-24260
8LL210O1U0
2-methyl-propanoic acid
MFCD00002658
NSC-62780
ISOPROPYLFORMIC-ACID
.alpha.-Methylpropionic acid
DTXCID601636
EC 201-195-7
4-02-00-00843 (Beilstein Handbook Reference)
i-butyrate
iso-Butyrate
Propanoic-333-d3acid 2-methyl- (9CI)
2-Methylpropionate
Isobutyric acid [UN2529] [Flammable liquid]
ALQ
2-methpropanoic acid
UN2529
Dimethylacetate
Isobuttersaure
Acido isobutirico
?Isobutyric acid
a-Methylpropanoate
a-Methylpropionate
Acide isobutyrique
1iup
methylpropionic acid
alpha-Methylpropanoate
alpha-Methylpropionate
Tenox EBP 2
Tenox IBP 2
2-Methyl-propionsaure
a-Methylpropanoic acid
a-Methylpropionic acid
Isobutyric acid, 99%
2-methyl propanoic acid
2-Propanecarboxylic acid
isopropyl carboxylic acid
FEMA Number: 2222
bmse000439
ISOBUTYRIC ACID [MI]
ISOBUTYRIC ACID [FCC]
WLN: QVY1&1
ISOBUTYRIC ACID [FHFI]
ISOBUTYRIC ACID [INCI]
CHEMBL108778
GTPL1060
PROPANE-2-CARBOXYLIC ACID
BCP34521
NSC62780
STR03465
Isobutyric acid, analytical standard
Tox21_201207
LMFA01020071
STL146521
2-METHYLPROPANOIC ACID [HSDB]
AKOS000118733
Isobutyric acid, >=99%, FCC, FG
DB02531
MCULE-7783770647
UN 2529
CAS-79-31-2
NCGC00248957-01
NCGC00258759-01
I0103
Isobutyric acid, puriss. p.a., >=99.5%
NS00008728
EN300-19272
Isobutyric acid, natural, >=99%, FCC, FG
C02632
Q415062
F2191-0099
Z104473380
Isobutyric acid, certified reference material, TraceCERT(R)
2-Methyl-d3-propionic-3,3,3-d3 acid;[2H6]-2-Methylpropionic acid
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
Microorganism:

Yes

IUPAC name2-methylpropanoic acid
SMILESCC(C)C(=O)O
InchiInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
FormulaC4H8O2
PubChem ID6590
Molweight88.11
LogP0.8
Atoms6
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID16135
Supernatural-IDSN0192697

mVOC Specific Details

Boiling Point
DegreeReference
152 °C peer reviewed
Volatilization
A pKa of 4.84(1) indicates isobutyric acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Isobutyric acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.81 mm Hg(3).
Literature: (1) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.81 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
ProkaryotaMycobacterium BovisNANAKüntzel et al. 2018
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaBacillus Tequilensisantifungal activity against the hyphae growth of Ceratocystis fimbriatarhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016Xu et al. 2021
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
ProkaryotaBacillus Sp.antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)NALópez et al. 2021
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaStaphylococcus Aureusn/aNAPreti et al. 2009
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
ProkaryotaVeillonella Sp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
ProkaryotaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
EukaryotaBoletus Variegatusn/aNAStotzky and Schenck 1976
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaBacteroides Distasonisn/aNAWiggins et al. 1985
ProkaryotaBacteroides Thetaiotaomicronn/aNAWiggins et al. 1985
ProkaryotaBacteroides Vulgatusn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Intermedian/aNAKurita-Ochiai et al. 1995
ProkaryotaBacteroides Fragilisclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Bifermentansclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaPeptococcus Nigerclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
EukaryotaMuscodor AlbusNAEzra et al. 2004
EukaryotaPenicillium Sp.NAEzra et al. 2004
EukaryotaPolyporus SulfureusNAEzra et al. 2004
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
ProkaryotaStaphylococcus Xylosusn/aNASchulz and Dickschat 2007
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaMuscodor Crispansn/aNAMitchell et al. 2010
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia AndauensisNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
ProkaryotaLactobacillus PlantarumZhang et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
ProkaryotaLactobacillus PlantarumMa et al. 2023
ProkaryotaStaphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno
ProkaryotaMycobacterium BovisHEYMNTD/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaBacillus TequilensisLB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaBacillus Sp.TYB mediaGC-MSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
ProkaryotaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
ProkaryotaVeillonella Sp.n/an/ano
ProkaryotaBacteroides Fragilisn/an/ano
EukaryotaBoletus Variegatusn/an/ano
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaBacteroides Distasonisn/an/ano
ProkaryotaBacteroides Thetaiotaomicronn/an/ano
ProkaryotaBacteroides Vulgatusn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaMuscodor Albusno
EukaryotaPenicillium Sp.no
EukaryotaPolyporus Sulfureusno
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaMuscodor Crispanspotato dextrose agarSPME-GC-MSno
EukaryotaMuscodor Albusn/aHeadspace sampler/GC-MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Andauensisliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
ProkaryotaStaphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno


Propanedioic Acid

Compound Details

Synonymous names
malonic acid
propanedioic acid
141-82-2
Dicarboxymethane
Carboxyacetic acid
Methanedicarboxylic acid
malonate
Kyselina malonova
Malonicacid
USAF EK-695
1,3-Propanedioic acid
Dicarboxylic acid
Kyselina malonova [Czech]
NSC 8124
UNII-9KX7ZMG0MK
9KX7ZMG0MK
AI3-15375
H2malo
EINECS 205-503-0
MFCD00002707
BRN 1751370
Methanedicarbonic acid
CHEBI:30794
Thallium malonate
HOOC-CH2-COOH
NSC-8124
Propane-1,3-dioic acid
alpha,omega-Dicarboxylic acid
DTXSID7021659
HSDB 8437
NSC8124
4-02-00-01874 (Beilstein Handbook Reference)
1,3-Propanoic acid
PROPANEDIOLIC ACID
METAHNEDICARBOXYLIC ACID
2fah
MLI
Malonic acid, 99%
Malonic acid (8CI)
1o4m
Malonate dicarboxylic acid
Malonic acid, 99.5%
Propanedioic acid (9CI)
SCHEMBL336
WLN: QV1VQ
MALONIC ACID [MI]
CH2(COOH)2
CHEMBL7942
MALONIC ACID [INCI]
DTXCID401659
SCHEMBL1471092
BDBM14673
Propanedioic acid dithallium salt
Malonic acid, analytical standard
AMY11201
BCP05571
STR00614
Tox21_200534
AC8295
LMFA01170041
s3029
STL194278
Malonic acid, ReagentPlus(R), 99%
AKOS000119034
CS-W019962
DB02175
MCULE-5893043131
PROPANEDIOIC ACID MALONIC ACID
NCGC00248681-01
NCGC00258088-01
BP-11453
CAS-141-82-2
SY001875
DB-081008
DB-088240
Malonic acid, SAJ first grade, >=99.0%
M0028
NS00013842
EN300-18457
Malonic acid, Vetec(TM) reagent grade, 98%
C00383
C02028
C04025
Q421972
J-521669
Z57965450
F1908-0177
Malonic acid, certified reference material, TraceCERT(R)
592A9849-68C3-4635-AA3D-CBC44965EA3A
Malonic acid, sublimed grade, >=99.95% trace metals basis
DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METHANEDICARBOXYLIC ACID
InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7
Malonic acid, anhydrous, free-flowing, Redi-Dri(TM), ReagentPlus(R), 99%
87205-08-1
LML
Microorganism:

Yes

IUPAC namepropanedioic acid
SMILESC(C(=O)O)C(=O)O
InchiInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
FormulaC3H4O4
PubChem ID867
Molweight104.06
LogP-0.8
Atoms7
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30794
Supernatural-IDSN0264086

mVOC Specific Details

Boiling Point
DegreeReference
140 °C peer reviewed
Volatilization
Respective pKa1 and pKa2 values of 2.8 and 5.7(1) indicate malonic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water surfaces is not expected to be an important fate process(SRC). Ionization indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Malonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.7X10-6 mm Hg(2).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of malonic acid can be estimated to be 4(SRC). According to a classification scheme(2), this estimated Koc value suggests that malonic acid is expected to have very high mobility in soil. Respective pKa1 and pKa2 values of 2.8 and 5.7(3), indicate this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(2S)-2-amino-4-hydroxybutanoic Acid

Compound Details

Synonymous names
L-homoserine
672-15-1
homoserine
(2S)-2-amino-4-hydroxybutanoic acid
(s)-2-amino-4-hydroxybutanoic acid
h-hoser-oh
(S)-2-Amino-4-hydroxybutyric acid
(s)-homoserine
Homoserine (VAN)
119736-88-8
h-hse-oh
MFCD00063090
2-Amino-4-hydroxybutyric acid
(2S)-2-ammonio-4-hydroxybutanoate
6KA95X0IVO
Butyric acid, 2-amino-4-hydroxy-, L-
Butanoic acid, 2-amino-4-hydroxy-, (S)-
CHEBI:15699
HSE
2-amino-4-hydroxybutanoate
UNII-6KA95X0IVO
2-amino-4-hydroxy-Butyric acid
Isothreonine
2-amino-4-hydroxybutyrate
NSC-206251
EINECS 211-590-6
NSC 206251
HOMOSERINE [MI]
HOMOSERINE, L-
bmse000040
2-amino-4-hydroxy-Butyrate
SCHEMBL29649
CHEMBL11722
2-amino-4-hydroxy-L-Butyrate
DTXSID5075159
(S)-2-Amino-4-hydroxybutanoate
L-2-Amino-4-hydroxybutyric acid
(S)-2-amino-4-hydroxy-Butanoate
2-amino-4-hydroxy-L-Butyric acid
STR06869
s3118
(S)-2-amino-4-hydroxy-Butanoic acid
AKOS005146323
AKOS016015443
AC-5665
CS-W002292
DB04193
HY-W002292
S-2-AMINO-4-HYDROXYBUTYRIC ACID
(S)-2-Amino-4-hydroxybutyric acid, Hse
BP-13218
L-Homoserine,labeledwith carbon-14(9ci)
DB-031336
AM20100617
H1030
NS00079749
EN300-75344
C00263
(S)-(-)-2-AMINO-4-HYDROXYBUTYRIC ACID
Butyric acid, 2-amino-4-hydroxy-, L- (8CI)
A835661
Q418214
Z1172369006
09EC5004-E0F7-4325-B392-59A264DAF51F
Microorganism:

Yes

IUPAC name(2S)-2-amino-4-hydroxybutanoic acid
SMILESC(CO)C(C(=O)O)N
InchiInChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
FormulaC4H9NO3
PubChem ID12647
Molweight119.12
LogP-4.4
Atoms8
Bonds3
H-bond Acceptor4
H-bond Donor3
Chemical Classificationacids amines carboxylic acids nitrogen compounds alcohols organic acids
CHEBI-ID15699
Supernatural-IDSN0372531-02

mVOC Specific Details

Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P100902_EF88
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P100902_F638
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P100902_FB57
Massbank Spectrum MSBNK-Kazusa-KZ000228
Massbank Spectrum MSBNK-Keio_Univ-KO003059
Massbank Spectrum MSBNK-Keio_Univ-KO003060
Massbank Spectrum MSBNK-Keio_Univ-KO003061
Massbank Spectrum MSBNK-Keio_Univ-KO003062
Massbank Spectrum MSBNK-NAIST-KNA00141
Massbank Spectrum MSBNK-NAIST-KNA00142
Massbank Spectrum MSBNK-NAIST-KNA00143
Massbank Spectrum MSBNK-NAIST-KNA00340
Massbank Spectrum MSBNK-NAIST-KNA00341
Massbank Spectrum MSBNK-NAIST-KNA00342
Massbank Spectrum MSBNK-NAIST-KNA00554
Massbank Spectrum MSBNK-NAIST-KNA00555
Massbank Spectrum MSBNK-NAIST-KNA00728
Massbank Spectrum MSBNK-NAIST-KNA00729
Massbank Spectrum MSBNK-NAIST-KNA00730
Massbank Spectrum MSBNK-RIKEN-PR100294
Massbank Spectrum MSBNK-RIKEN-PR100726

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(2S)-2-azaniumyl-4-methylsulfinylbutanoate

Compound Details

Synonymous names
L-methionine S-oxide
L-methionine-S-sulfoxide
Microorganism:

Yes

IUPAC name(2S)-2-azaniumyl-4-methylsulfinylbutanoate
SMILESCS(=O)CCC(C(=O)[O-])[NH3+]
InchiInChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
FormulaC5H11NO3S
PubChem ID1548907
Molweight165.21
LogP-3.3
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor1
Chemical Classificationorganic acids sulfur compounds carboxylic acids amines nitrogen compounds
CHEBI-ID17016
Supernatural-IDSN0303000-04

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


Propanoic Acid

Mass-Spectra

Compound Details

Synonymous names
propionic acid
Propanoic acid
79-09-4
ethylformic acid
methylacetic acid
Carboxyethane
Metacetonic acid
Ethanecarboxylic acid
Pseudoacetic acid
Luprosil
Monoprop
Prozoin
Antischim B
Propionoic acid
Acide propionique
Methyl acetic acid
Sentry grain preserver
C3 acid
Tenox P grain preservative
Caswell No. 707
Propionsaeure
Propcorn
Propkorn
propoic acid
Propioic acid
Propionic acid grain preserver
FEMA No. 2924
acide propanoique
Kyselina propionova
Propionic acid (natural)
FEMA Number 2924
CCRIS 6096
EPA Pesticide Chemical Code 077702
HSDB 1192
CH3-CH2-COOH
Acide propionique [French]
Kyselina propionova [Czech]
AI3-04167
proprionic acid
Propanyl acid
CHEBI:30768
BRN 0506071
UNII-JHU490RVYR
n-propionic acid
Toxi-Check
JHU490RVYR
EINECS 201-176-3
UN1848
INS NO.280
DTXSID8025961
Propionic acid [NF]
INS-280
MFCD00002756
CHEMBL14021
DTXCID505961
E-280
EC 201-176-3
metacetonate
propanate
pseudoacetate
4-02-00-00695 (Beilstein Handbook Reference)
PROPIONIC-2,2-D2 ACID
ethanecarboxylate
68937-68-8
68990-37-4
Propionic acid (NF)
Propionic acid [UN1848] [Corrosive]
Propionic acid, >=99.5%
PROPIONIC ACID (MART.)
PROPIONIC ACID [MART.]
Sentry Grain Preservative
Luprisol
proponic acid
1-propanoic acid
2-methylacetic acid
EINECS 273-079-4
Acid C3
EtCO2H
EHTYLFORMIC ACID
Propionic acid solution
Propionic acid, 99%
Propanoic acid (9CI)
C2H5COOH
bmse000179
Epitope ID:139981
Propionic acid, >=99%
Propionic acid, 99.5%
PROPIONIC ACID [MI]
Propionic acid (6CI,8CI)
PROPIONIC ACID [FCC]
Propionic acid, 99%, FCC
PROPIONIC ACID [FHFI]
PROPIONIC ACID [HSDB]
PROPIONIC ACID [INCI]
PROPIONIC ACID [VANDF]
GTPL1062
PROPIONIC ACID [USP-RS]
PROPIONIC ACID [WHO-DD]
AMY4114
DTXSID001015846
Propionic acid, ACS reagent grade
Carboxymethoxylaminehemihydrochloride
Propionic acid, analytical standard
Propionic acid, natural, 99%, FG
Tox21_304030
BDBM50082199
FA 3:0
LMFA01010003
STL168039
Propionic acid, feed grade, 98.7%
AKOS000118853
DB03766
MCULE-2199051150
UN 1848
CAS-79-09-4
Propionic acid, for synthesis, 99.5%
NCGC00357239-01
Propionic acid, >=99.5%, FCC, FG
BP-20411
E280
Propionic acid, ACS reagent, >=99.5%
NS00008857
P0500
EN300-19540
Propionic acid, SAJ first grade, >=98.0%
C00163
D02310
Propionic acid 1000 microg/mL in Acetonitrile
Propionic acid, puriss. p.a., >=99.5% (GC)
Q422956
F2191-0098
Z104474154
InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5
Propionic acid, BioReagent, suitable for insect cell culture, ~99%
Propionic acid, United States Pharmacopeia (USP) Reference Standard
90990-11-7
Microorganism:

Yes

IUPAC namepropanoic acid
SMILESCCC(=O)O
InchiInChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
FormulaC3H6O2
PubChem ID1032
Molweight74.08
LogP0.3
Atoms5
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID30768
Supernatural-IDSN0425410

mVOC Specific Details

Boiling Point
DegreeReference
141.1 °C peer reviewed
Volatilization
A pKa of 4.87(1) indicates propionic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Propionic acid is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 3.35 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionization Constants of Organic Acids in Aqueous Solution. Inter Union Pure Appl Chem (IUPAC). IUPAC Chem Data Ser No. 23. NY, NY: Pergamon Press, Inc. (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds, Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data. NY, NY: Am Inst for Phys Prop Data (1985)
Soil Adsorption
The Koc of propionic acid is estimated as 36(SRC), using a log Kow of 0.33(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propionic acid is expected to have very high mobility in soil. The pKa of propionic acid is 4.87(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 6 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionization Constants of Organic Acids in Aqueous Solution. Inter Union Pure Appl Chem (IUPAC). IUPAC Chem Data Ser No. 23. NY, NY: Pergamon Press, Inc. (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.53 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 3718 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 20646
MS-MS Spectrum 398 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 22282
MS-MS Spectrum 22280
MS-MS Spectrum 3715 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 22196
MS-MS Spectrum 20731
MS-MS Spectrum 3716 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 397 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 399 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20730
MS-MS Spectrum 20729
MS-MS Spectrum 22198
MS-MS Spectrum 3719 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 22197
MS-MS Spectrum 3714 - EI-B (HITACHI RMU-6M) Positive
MS-MS Spectrum 3717 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 20647
MS-MS Spectrum 20645
MS-MS Spectrum 22281
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaStaphylococcus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaEscherichia Colin/aNAJulak et al. 2003
ProkaryotaKlebsiella Pneumoniaen/aNAJulak et al. 2003
ProkaryotaPseudomonas FluorescensNACheng et al. 2016
EukaryotaPenicillium CamembertiNALarsen 1998
EukaryotaPenicillium CaseifulvumNALarsen 1998
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaBacillus Simplexn/aNAGu et al. 2007
ProkaryotaBacillus Subtilisn/aNAGu et al. 2007
ProkaryotaBacillus Weihenstephanensisn/aNAGu et al. 2007
ProkaryotaMicrobacterium Oxydansn/aNAGu et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAGu et al. 2007
ProkaryotaStreptomyces Lateritiusn/aNAGu et al. 2007
ProkaryotaSerratia Marcescensn/aNAGu et al. 2007
ProkaryotaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaBacteroides Distasonisn/aNAWiggins et al. 1985
ProkaryotaBacteroides Ovatusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Thetaiotaomicronn/aNAWiggins et al. 1985
ProkaryotaBacteroides Vulgatusn/aNAWiggins et al. 1985
ProkaryotaClostridium Cadaverumn/aNAWiggins et al. 1985
ProkaryotaClostridium Bifermentansn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Nucleatumn/aNAKurita-Ochiai et al. 1995
ProkaryotaCapnocytophaga Ochracean/aNAKurita-Ochiai et al. 1995
ProkaryotaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al. 2014
ProkaryotaKlebsiella PneumoniaeNational collection of type cultures (NCTC) UKTait et al. 2014
ProkaryotaAcinetobacter Baumanniiclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Capillosusclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Fragilisclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Tertiumclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
ProkaryotaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
ProkaryotaNocardia Sp.clinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Acnesclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaStaphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaEscherichia ColiVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaPseudomonas FluorescensKings B + rif,+kann; PDA GC-Q-TOF-MSno
EukaryotaPenicillium Camembertino
EukaryotaPenicillium Caseifulvumno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaBacteroides Distasonisn/an/ano
ProkaryotaBacteroides Ovatusn/an/ano
ProkaryotaBacteroides Thetaiotaomicronn/an/ano
ProkaryotaBacteroides Vulgatusn/an/ano
ProkaryotaClostridium Cadaverumn/an/ano
ProkaryotaClostridium Bifermentansn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaCapnocytophaga Ochracean/an/ano
ProkaryotaEscherichia Colipeptone, casein, yeast extract, glucoseGC-FID FSOT NUKOLno
ProkaryotaKlebsiella Pneumoniaepeptone, casein, yeast extract, glucoseGC-FID FSOT NUKOLno
ProkaryotaAcinetobacter Baumanniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Tertiumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaNocardia Sp.peptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaStaphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno


(2S,3S,4R)-2-aminooctadecane-1,3,4-triol

Compound Details

Synonymous names
phytosphingosine
554-62-1
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
4-D-Hydroxysphinganine
D-Ribo-phytosphingosine
C18-Phytosphingosine
388566-94-7
DS-phytosphingosine
(+)-D-ribo-Phytosphingosine
UNII-GIN46U9Q2Q
1,3,4-Octadecanetriol, 2-amino-, (2S,3S,4R)-
GIN46U9Q2Q
4-R-hydroxyoctadecasphinganine
4R-hydroxysphinganine
CHEBI:46961
CYTOMIDE PGS
BIOMIDE PS
D-ribo Phytosphingosine
N-Dodecanoyl-NBD-phytosphingosine
D-Ribo-1,3,4-trihydroxy-2-aminooctadecane
SPHINGANINE, 4-D-HYDROXY
DTXSID80203951
EC 439-210-6
4-hydroxysphinganine
1,3,4-Octadecanetriol, 2-amino-, (2S-(2R*,3R*,4S*))-
(2S,3S,4R)-2-Amino-1,3,4-octadecanetriol
4R-hydroxasphinganine
1,3,4-OCTADECANETRIOL, 2-AMINO-, D-RIBO-
phytosphingosine (C18)
4R-hydroxysphinganine (C18)
D-ribo-4-hydroxysphinganine (C18)
t18:0
C18H39NO3
Phytosphingosin
4D-Hydroxysphinganine
4-D-hydroxy-Sphinganine
SCHEMBL20110
C18-PHS
PHYTOSPHINGOSINE [INCI]
CHEMBL236036
DTXCID10126442
PHYTOSPHINGOSINE [WHO-DD]
LMSP01030001
MFCD02259274
AKOS015949172
AKOS016015084
CCG-208251
CS-W012019
DB14119
FS-5977
HY-W011303
D-ribo-2-amino-1,3,4-Octadecanetriol
SMP2_000142
NCGC00163609-01
NS00009822
P1765
A870186
SR-05000002328
J-501034
Q3746193
SR-05000002328-2
(2S,3S,4R)-2-Amino-1,3,4-octadecanetriol, AldrichCPR
[2S-(2R*,3R*,4S*)]-2-amino-1,3,4-Octadecanetriol
D-ribo-Phytosphingosine, 4-hydroxysphinganine (Saccharomyces Cerevisiae), powder
Microorganism:

Yes

IUPAC name(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCC(C(C(CO)N)O)O
InchiInChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
FormulaC18H39NO3
PubChem ID122121
Molweight317.5
LogP4.6
Atoms22
Bonds16
H-bond Acceptor4
H-bond Donor4
Chemical Classificationalcohols nitrogen compounds amines
CHEBI-ID46961
Supernatural-IDSN0003610-03

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Compound Details

Synonymous names
maltotetraose
Amylotetraose
Fujioligo 450
34612-38-9
(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxa
d-maltotetraose
a-1,4-Tetraglucose
CHEBI:143180
DTXSID101021048
AKOS040758810
Glc(a1-4)Glc(a1-4)Glc(a1-4)Glc
1263-76-9
NS00099521
C02052
A858328
alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxa
alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose
alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
O-alpha-D-glucopyranosyl-(1->4)-O(4xi)-alpha-D-xylo-hexopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose
O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose
O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-D-Glucose
O-alpha-D-Glucopyranosyl-(1a4)-O-alpha-D-glucopyranosyl-(1a4)-O-alpha-D-glucopyranosyl-(1a4)-D-glucopyranose
O-alpha-delta-glucopyranosyl-(1->4)-O(4xi)-alpha-delta-xylo-hexopyranosyl-(1->4)-O-alpha-delta-glucopyranosyl-(1->4)-delta-glucose
O-alpha-delta-glucopyranosyl-(1-4)-O-alpha-delta-glucopyranosyl-(1-4)-O-alpha-delta-glucopyranosyl-(1-4)-delta-Glucose
O-alpha-delta-Glucopyranosyl-(1.4)-O-alpha-delta-glucopyranosyl-(1.4)-O-alpha-delta-glucopyranosyl-(1.4)-delta-glucose
Microorganism:

Yes

IUPAC name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O
InchiInChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-
FormulaC24H42O21
PubChem ID439639
Molweight666.6
LogP-9
Atoms45
Bonds10
H-bond Acceptor21
H-bond Donor14
Chemical ClassificationSaccharides ethers heterocyclic compounds alcohols
CHEBI-ID28460
Supernatural-IDSN0215532-01

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoate

Compound Details

Synonymous names
D-Ribonate
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoate
Ribonate
CHEBI:17773
QXKAIJAYHKCRRA-BXXZVTAOSA-M
Q27102601
Microorganism:

Yes

IUPAC name(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoate
SMILESC(C(C(C(C(=O)[O-])O)O)O)O
InchiInChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1
FormulaC5H9O6-
PubChem ID5460050
Molweight165.12
LogP-1.6
Atoms11
Bonds3
H-bond Acceptor6
H-bond Donor4
Chemical Classificationesters alcohols
CHEBI-ID17773

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

Compound Details

Synonymous names
L-Iditol
488-45-9
Iditol
(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Hexahydroxyhexane
1Q2H9GC12E
(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexaol
MFCD00064289
Karion
Hexahydric alcohol
L-Idit
IDITOL, L-
L-Iditol, >=98%
UNII-1Q2H9GC12E
SCHEMBL435775
CHEBI:18202
DTXSID901337629
AKOS024258141
AS-56025
HY-121654
CS-0082969
I0725
C01507
D91196
W-202860
Q27102896
Microorganism:

Yes

IUPAC name(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILESC(C(C(C(C(CO)O)O)O)O)O
InchiInChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
FormulaC6H14O6
PubChem ID5460044
Molweight182.17
LogP-3.1
Atoms12
Bonds5
H-bond Acceptor6
H-bond Donor6
Chemical Classificationalcohols
CHEBI-ID18202
Supernatural-IDSN0081284-10

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


2-amino-3-methyl-4H-imidazol-5-one

Compound Details

Synonymous names
60-27-5
AYI8EX34EU
creatinine
2-Imino-1-methylimidazolidin-4-one
1-Methylglycocyamidine
1-Methylhydantoin-2-imide
Kreatinin
Creatinine,heated
Kreatininum
creatinina
2-amino-3-methyl-4H-imidazol-5-one
2-amino-1-methyl-1,5-dihydro-4H-imidazol-4-one
2-Imino-N-methylhydantoin
NSC-13123
CHEBI:16737
AI3-15321
2-Amino-1-methyl-2-imidazolin-4-one
2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one
CREATININE (II)
CREATININE [II]
IMIDAZOLIDIN-4-ONE, 2-IMINO-1-METHYL
CREATININE (MART.)
CREATININE [MART.]
CREATININE (USP-RS)
Creatinine (VAN) (8CI)
CREATININE [USP-RS]
4H-Imidazol-4-one, 2-imino-1,5-dihydro-1-methyl-
62708-52-5
Creatinine, anhydrous
Spectrum_000429
CREATININE [MI]
Spectrum2_000764
Spectrum3_001717
Spectrum4_001806
Spectrum5_000511
bmse000155
bmse000789
bmse001001
CREATININE [WHO-DD]
2-amino-3-methyl-4H-imidazol-5-one,dichlorozinc
SCHEMBL16295
BSPBio_003334
KBioGR_002415
KBioSS_000909
MLS001306430
CHEMBL65567
DivK1c_000351
SPECTRUM1600300
SPBio_000808
Creatinine, anhydrous, >=98%
HMS501B13
KBio1_000351
KBio2_000909
KBio2_003477
KBio2_006045
KBio3_002554
NINDS_000351
Creatinine, 98.5-102.0%
HMS2233P20
HMS3372L11
Pharmakon1600-01600300
CCG-40153
NSC760435
s3102
STK530885
STL268897
2-Imino-1-methyl-imidazolidin-4-one
AKOS000121140
AKOS005458367
2-Imino-1-methyl-4-imidazolidinone #
Creatinine, NIST(R) SRM(R) 914a
MCULE-8832153777
NSC-760435
SDCCGMLS-0066864.P001
IDI1_000351
NCGC00095762-02
NCGC00247664-01
1-METHYLHYDANTOIN-2-IMIDE [INCI]
4H-Imidazol-4-one,5-dihydro-1-methyl-
AS-12671
SMR000718791
2-amino-1-methyl-1,5-dihydro-imidazol-4-one
C-8560
C00791
D03600
AB00052404_03
AB00052404_04
2-amino-4,5-dihydro-1-methyl-1H-imidazol-4-one
2-Imino-1,5-dihydro-1-methyl-4H-imidazol-4-one
SR-01000837526
SR-01000837526-3
W-203248
F0001-1578
C5CF605C-9352-48F2-A5A4-561B97D42C30
Creatinine, United States Pharmacopeia (USP) Reference Standard
Creatinine, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8
2-Amino-1-methyl-2-imidazolin-4-one, 2-Imino-1-methylimidazolidin-4-one, 2-Imino-N-methylhydantoin
Microorganism:

Yes

IUPAC name2-amino-3-methyl-4H-imidazol-5-one
SMILESCN1CC(=O)N=C1N
InchiInChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
FormulaC4H7N3O
PubChem ID588
Molweight113.12
LogP-1.8
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationnot yet classified
CHEBI-ID16737
Supernatural-IDSN0063031

mVOC Specific Details

Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU277306
Massbank Spectrum MSBNK-CASMI_2016-SM868004
Massbank Spectrum MSBNK-Keio_Univ-KO000421
Massbank Spectrum MSBNK-Keio_Univ-KO000422
Massbank Spectrum MSBNK-Keio_Univ-KO000423
Massbank Spectrum MSBNK-Keio_Univ-KO000424
Massbank Spectrum MSBNK-Keio_Univ-KO000425
Massbank Spectrum MSBNK-Keio_Univ-KO002547
Massbank Spectrum MSBNK-Keio_Univ-KO002548
Massbank Spectrum MSBNK-Keio_Univ-KO002549
Massbank Spectrum MSBNK-Keio_Univ-KO002550
Massbank Spectrum MSBNK-Keio_Univ-KO002551
Massbank Spectrum MSBNK-Metabolon-MT000127
Massbank Spectrum MSBNK-MSSJ-MSJ00460
Massbank Spectrum MSBNK-MSSJ-MSJ00461
Massbank Spectrum MSBNK-MSSJ-MSJ00462
Massbank Spectrum MSBNK-MSSJ-MSJ00463
Massbank Spectrum MSBNK-MSSJ-MSJ00464
Massbank Spectrum MSBNK-MSSJ-MSJ00465
Massbank Spectrum MSBNK-MSSJ-MSJ00466
Massbank Spectrum MSBNK-MSSJ-MSJ00467
Massbank Spectrum MSBNK-MSSJ-MSJ00468
Massbank Spectrum MSBNK-MSSJ-MSJ00469
Massbank Spectrum MSBNK-MSSJ-MSJ00470
Massbank Spectrum MSBNK-MSSJ-MSJ00471
Massbank Spectrum MSBNK-MSSJ-MSJ00472
Massbank Spectrum MSBNK-MSSJ-MSJ00473
Massbank Spectrum MSBNK-MSSJ-MSJ00474
Massbank Spectrum MSBNK-Osaka_Univ-OUF00145
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS018501
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS018502
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS018503
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS018504
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS018505
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS018506
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT101850
Massbank Spectrum MSBNK-RIKEN-PR100112

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no