Results for:
chemical Classification: carboxylic acids

2-hydroxy-5-sulfobenzoic Acid

Compound Details

Synonymous names
2-Hydroxy-5-sulfobenzoic acid
5-Sulfosalicylic acid
SULFOSALICYLIC ACID
97-05-2
5-Sulphosalicylic acid
Salicylsulfonic acid
Benzoic acid, 2-hydroxy-5-sulfo-
Salicylic acid, sulfo-
2-Hydroxybenzoic-5-sulfonic acid
Benzoic acid, 2-hydroxysulfo-
Sulphosalicylic acid
Salicylic acid, 5-sulfo-
3-Carboxy-4-hydroxybenzenesulfonic acid
NSC 190565
5-Sulfosalicylate
5-sulfo-Salicylic acid
L8XED79U3U
CHEMBL229241
CHEBI:68555
NSC-190565
2-hydroxy-5-sulfo-benzoic acid
WLN: WSQR DQ CVQ
Kalcolor anodizing acid
Sulfosalicylic acid (VAN)
Salicylsulfonic acid (VAN)
Sulphosalicylic acid (VAN)
EINECS 202-555-6
UNII-L8XED79U3U
BRN 0650741
CP 18121
AI3-18246
AI3-32582
sulfo salicylic acid
SULFOSALICYLIC
5-sulfosalicyclic acid
2-hydroxysulfo-Benzoate
2-hydroxysulfo-Benzoic acid
SCHEMBL34766
2-Hydroxy-5-sulfobenzoicacid
4-11-00-00702 (Beilstein Handbook Reference)
DTXSID7059145
SULFOSALICYLIC ACID [MI]
NSC4741
HY-B1785
NSC-4741
BBL008587
BDBM50219498
NSC190565
STK301570
SULFOSALICYLIC ACID [WHO-DD]
AKOS000120294
MCULE-1452035534
AC-11271
CS-0013816
NS00014762
S0830
EN300-20563
G76479
A845677
Q238569
W-100120
Z104478882
InChI=1/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13
Microorganism:

No

IUPAC name2-hydroxy-5-sulfobenzoic acid
SMILESC1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
InchiInChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
FormulaC7H6O6S
PubChem ID7322
Molweight218.19
LogP1.3
Atoms14
Bonds2
H-bond Acceptor6
H-bond Donor3
Chemical Classificationacids carboxylic acids benzenoids organic acids aromatic compounds phenols sulfur compounds
CHEBI-ID68555
Supernatural-IDSN0446705

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes


2-hydroxy-2-(prop-2-enoylamino)acetic Acid

Compound Details

Synonymous names
6737-24-2
2-Acrylamidoglycolic acid
Acrylamidoglycolic acid
Acetic acid, hydroxy[(1-oxo-2-propenyl)amino]-
2-acrylamido-2-hydroxyacetic acid
2-hydroxy-2-(prop-2-enoylamino)acetic acid
2-HYDROXY-2-[(1-OXO-2-PROPENYL)AMINO]ACETIC ACID
Acetic acid, hydroxy((1-oxo-2-propenyl)amino)-
Hydroxy((1-oxoallyl)amino)acetic acid
Hydroxy[(1-oxoallyl)amino]acetic acid
2-Hydroxy-2-[(1-oxo-2-propen-1-yl)amino]acetic acid
Acetic acid, 2-hydroxy-2-((1-oxo-2-propen-1-yl)amino)-
Acetic acid, 2-hydroxy-2-[(1-oxo-2-propen-1-yl)amino]-
EINECS 229-790-7
HF 7630
Hydroxy((1-oxo-2-propenyl)amino)acetic acid
Acrylamido-glycolic Acid
Glycolic acid, acrylamido-
2-?Acrylamidoglycolic Acid
SCHEMBL36707
2-acrylamido-2-hydroxyaceticacid
DTXSID00863935
(Acryloylamino)(hydroxy)acetic acid #
AKOS006220996
2-hydroxy-2-(prop-2-enamido)acetic acid
DB-021158
NS00046513
EN300-1448641
A835726
W-110175
Z1203731084
Microorganism:

Yes

IUPAC name2-hydroxy-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(C(=O)O)O
InchiInChI=1S/C5H7NO4/c1-2-3(7)6-4(8)5(9)10/h2,4,8H,1H2,(H,6,7)(H,9,10)
FormulaC5H7NO4
PubChem ID92230
Molweight145.11
LogP-0.8
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor3
Chemical Classificationalcohols carboxylic acids amides nitrogen compounds organic acids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-methylhexanoic Acid

Mass-Spectra

Compound Details

Synonymous names
2-METHYLHEXANOIC ACID
4536-23-6
2-Methylcaproic acid
Hexanoic acid, 2-methyl-
2-Methylhexanoicacid
2-Hexanecarboxylic acid
Methylhexanoic acid
alpha-Methylcaproic acid
2-methyl-hexanoic acid
FEMA No. 3191
.alpha.-Methylcaproic acid
2-?Methylhexanoic acid
LUK37N0QM8
DTXSID9044241
2-methyl hexanoic acid
104490-70-2
Hexanoic acid, methyl-
EINECS 224-883-9
UNII-LUK37N0QM8
BRN 1721227
alpha-methylhexanoic acid
hexane-2-carboxylic acid
alpha -Methylcaproic acid
(-)-2-methylhexanoic acid
SCHEMBL22555
2-Methylhexanoic acid, 99%
CHEMBL1789229
DTXCID7024241
CVKMFSAVYPAZTQ-UHFFFAOYSA-
FEMA 3191
CHEBI:138489
Tox21_302640
LMFA01020080
MFCD00002674
s6079
2-METHYLHEXANOIC ACID [FHFI]
2-Methylhexanoic acid, >=99%, FG
AKOS009158603
EK-0701
MCULE-7933263354
SB74015
NCGC00256711-01
PD124072
CAS-4536-23-6
DB-070642
HY-128371
CS-0099247
M0947
D91409
EN300-196066
A826786
Q27283189
Z756390480
InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
Microorganism:

Yes

IUPAC name2-methylhexanoic acid
SMILESCCCCC(C)C(=O)O
InchiInChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
FormulaC7H14O2
PubChem ID20653
Molweight130.18
LogP2.3
Atoms9
Bonds4
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID138489
Supernatural-IDSN0056652

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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
Saccharomyces CerevisiaeJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno


4-methylhexanoic Acid

Compound Details

Synonymous names
4-METHYLHEXANOIC ACID
1561-11-1
Hexanoic acid, 4-methyl-
4-METHYLHEXANOICACID
4-methyl-hexanoic acid
E1R4C4A1NO
NSC-249817
4-methylcaproic acid
4-ethylpentanoic acid
UNII-E1R4C4A1NO
EINECS 216-336-8
NSC 249817
4-methyl hexanoic acid
d-4-Methylhexanoic acid
SCHEMBL50857
4-Methylhexanoic acid, 97%
CHEMBL1789159
DTXSID70862692
CHEBI:180001
STR02741
LMFA01020082
NSC249817
AKOS010054807
CAPROIC ACID, .GAMMA.-METHYL-
4-METHYLHEXANOIC ACID, (+/-)-
Hexanoic acid, 4-methyl-, (.+/-.)-
DB-064119
CS-0199329
NS00048384
E84082
EN300-134849
J-009274
Q27276761
Z955111774
Microorganism:

Yes

IUPAC name4-methylhexanoic acid
SMILESCCC(C)CCC(=O)O
InchiInChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
FormulaC7H14O2
PubChem ID15271
Molweight130.18
LogP2
Atoms9
Bonds4
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID180001
Supernatural-IDSN0066895

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus Epidermidisclinical isolate,catheterLemfack et al. 2016
ProkaryotaStaphylococcus Aureusn/aNAPreti et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus Epidermidisbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS no


4-hydroxybutanoic Acid

Compound Details

Synonymous names
4-Hydroxybutanoic acid
4-Hydroxybutyric acid
gamma-Hydroxybutyric acid
591-81-1
gamma-Hydroxybutyrate
Xyrem
4-hydroxy-butyric acid
Oxybate
Butanoic acid, 4-hydroxy-
Gamma Hydroxybutyric Acid
4-hydroxy-butanoic acid
GHB
oxy-n-butyric acid
Butyric acid, 4-hydroxy-
Oxybate sodium
3-carboxypropoxy acid
4-Hydroxyalkanoic acid
4-Hydroxycarboxylic acid
Somsanit
gamma Hydroxybutyrate
4-Hydroxybutyrate sodium
.gamma.-hydroxybutyrate
Gamma OH
Gam-OH
CHEMBL1342
CHEBI:30830
4-Hydroxybutyric acid monosodium salt
Sodium .gamma.-oxybutyrate
30IW36W5B2
4-OHB
Sodium .gamma.-hydroxybutyrate
4 HB
4-Hydroxybuttersaeure
EB 27
.gamma.-OH
WY 3478
WY-3478
gamma-Hydroxybutanoic acid
4-Hydroxyacid
.gamma.-Hydroxybutyrate sodium
.gamma.-Hydroxy sodium butyrate
Hydroxybutyric acid monosodium salt
NSC84223
gamma-hydroxy butyrate
HYDROXYBUTYRICACID
.gamma.-Hydroxybutyric acid, sodium salt
NCGC00247714-01
SHB
.gamma.-Hydroxybutyric acid monosodium salt
BRN 1720582
Alcover
UNII-30IW36W5B2
52352-27-9
HSDB 6927
Hydroxybutyric acid-
Sodium gamma-oxybutyrate
.Gamma.-Hydroxy butyrate
4-Hydroxybutanoic acid #
SCHEMBL10786
4-03-00-00774 (Beilstein Handbook Reference)
GTPL4711
DEA No. 2010
AA3E2AF0-AB7A-4A1E-A391-199C049D7162
DTXSID2074740
.GAMMA.-HYDROXYBUTYRIC ACID
BDBM50023575
LMFA01050006
PDSP1_000342
PDSP2_000340
.GAMMA.-HYDROXYBUTYRATE [MI]
GAMMA-HYDROXYBUTYRATE [WHO-DD]
DB01440
GAMMA-HYDROXYBUTYRIC ACID [HSDB]
35054-79-6
SBI-0206686.P002
NS00002886
C00989
C01991
4-Hydroxybutanoic acid (sold as SODIUM OXYBATE)
Q207920
Microorganism:

Yes

IUPAC name4-hydroxybutanoic acid
SMILESC(CC(=O)O)CO
InchiInChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
FormulaC4H8O3
PubChem ID10413
Molweight104.1
LogP-0.6
Atoms7
Bonds3
H-bond Acceptor3
H-bond Donor2
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30830
Supernatural-IDSN0347614

mVOC Specific Details

Boiling Point
DegreeReference
180 °C peer reviewed
Volatilization
A pKa of 4.72(1) indicates 4-hydroxybutanoic 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). 4-Hydroxybutanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.13 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 4-hydroxybutanoic acid can be estimated to be less than 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 4-hydroxybutanoic acid is expected to have very high mobility in soil. The pKa of 4-hydroxybutanoic acid is 4.72(3), indicating that this compound will primarily exist in the anion form in the environment, and anions generally adsorb less strongly to soils containing organic carbon and clay than their neutral counterparts(4).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
EukaryotaPhytophthora PlurivoraN/APhytophthora plurivoraLoulier et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaPhytophthora PlurivoraPotato Dextrose AgarSPME/GC-MS/MSno


2-ethylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
2-ETHYLBUTYRIC ACID
2-Ethylbutanoic acid
88-09-5
Diethylacetic acid
Butanoic acid, 2-ethyl-
Acetic acid, diethyl-
3-Pentanecarboxylic acid
2-Ethyl butanoic acid
Butyric acid, 2-ethyl-
diethyl acetic acid
2-Ethyl-butyric acid
alpha-Ethylbutyric acid
alpha-Ethylbuytyric acid
Kyselina diethyloctova
2-ethyl-butanoic acid
FEMA No. 2429
ethylbutyric acid
.alpha.-Ethylbutyric acid
NSC 11765
2-Ethyl-n-butyric acid
(C2H5)2CHCOOH
IDY8B990KE
DTXSID2041418
NSC-11765
a-Ethylbutyric Acid
WLN: QVY2&2
3-Pentane-Carboxylic Acid
Kyselina diethyloctova [Czech]
EINECS 201-796-4
UNII-IDY8B990KE
BRN 1098634
AI3-04629
Diathylessigsaure
diethyl-acetic acid
2-Ethylbutanoicacid
pentane-3-carboxylic acid
2-Ethylbutyric acid, 8CI
SCHEMBL6114
2-Ethylbutyric acid, 99%
4-02-00-00950 (Beilstein Handbook Reference)
CHEMBL184290
DIETHYLACETIC ACID [MI]
DTXCID0021418
FEMA 2429
NSC8758
CHEBI:173424
2-ETHYLBUTYRIC ACID [FCC]
2-ETHYLBUTYRIC ACID [FHFI]
NSC-8758
NSC11765
STR03488
Tox21_301054
BBL018400
LMFA01020077
MFCD00002670
s6057
STL168031
AKOS000120398
CS-W004154
HY-W004154
MCULE-5236890306
CAS-88-09-5
NCGC00248269-01
NCGC00254956-01
2-Ethylbutyric acid, >=98%, FCC, FG
DB-057043
E0070
EN300-20446
E77046
Q-200275
Q10844268
F2191-0102
Z104478232
InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8
Microorganism:

Yes

IUPAC name2-ethylbutanoic acid
SMILESCCC(CC)C(=O)O
InchiInChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
FormulaC6H12O2
PubChem ID6915
Molweight116.16
LogP1.7
Atoms8
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID173424
Supernatural-IDSN0277935

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno


3-hydroxy-3-methylbutanoic Acid

Compound Details

Synonymous names
beta-Hydroxyisovaleric acid
625-08-1
3-Hydroxy-3-methylbutanoic acid
3-Hydroxyisovaleric acid
3-Hydroxy-3-methylbutyric acid
Butanoic acid, 3-hydroxy-3-methyl-
Hmb-d6
3-hydroxy-3-methyl-butanoic acid
3-OH-isovaleric acid
B-hydroxyisovaleric acid
beta-Hydroxy-beta-methylbutyrate
3-hydroxy-isovaleric acid
123743-99-7
beta-Hydroxyisovaleric Acid-d8
beta-Hydroxy-methylbutyrate
3-hydroxy-3-methyl butyric acid
3-hydroxy-3-methyl-Butyric acid
beta-hydroxy-beta-methylbutyric acid
Butyric acid, 3-hydroxy-3-methyl-
MFCD00059081
3-Hydroxyisovalerate
.beta.-Hydroxyisovaleric acid
3-Hydroxy-3-methylbutyrate
3F752311CD
Juven
UNII-3F752311CD
B-hydroxyisovalerate
Beta-Hydroxy beta-methylbutyric acid
JUVEN [VANDF]
B-hydroxy-b-methylbutyrate
beta -Hydroxyisovaleric acid
SCHEMBL95499
3-hydroxy-3-methyl-Butanoate
Beta-(Hydroxyisovaleric Acid)
B-hydroxy-b-methylbutyric acid
.beta.-Hydroxy-isovaleric acid
3-methyl-3-hydroxybutyric acid
CHEMBL4303793
CHEBI:37084
DTXSID20211535
3-Hydroxy-3-Methyl butanoic Acid
?BETA-HYDROXYISOVALERIC ACID
BBL100555
LMFA01050396
s6124
STL554349
AKOS005254540
DB15344
DS-9861
MCULE-3649642958
SY032937
HYDROXY-BETA-METHYLBUTYRATE [VANDF]
HY-113409
beta-Hydroxyisovaleric acid, >=95.0% (T)
CS-0059394
H0701
NS00014714
C20827
EN300-117931
A833816
BETA-HYDROXY-BETA-METHYLBUTYRATE [WHO-DD]
Q223081
Z982131798
Microorganism:

Yes

IUPAC name3-hydroxy-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)O
InchiInChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
FormulaC5H10O3
PubChem ID69362
Molweight118.13
LogP-0.3
Atoms8
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID37084
Supernatural-IDSN0017809

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAHeddergott et al. 2014
ProkaryotaMycobacterium TuberculosisNANAMellors et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrian alendronate supp.SPME/GC-MSno
ProkaryotaMycobacterium Tuberculosis7H9TD/GCxGC-MSno


2-methylsulfanylacetic Acid

Compound Details

Synonymous names
(Methylthio)acetic acid
2444-37-3
2-(methylthio)acetic acid
2-methylsulfanylacetic acid
Acetic acid, (methylthio)-
2-Methylthioacetic acid
2-(methylsulfanyl)acetic acid
methylsulfenylacetic acid
methylmercaptoacetic acid
UMV7E1UCUX
(Methylmercapto)acetic acid
(Methylsulfanyl)acetic acid
MFCD00075444
NSC-263480
S-Methylthioglycolate
Methylsulfanylacetic acid; NSC 263480; S-Methylthioglycolic acid
UNII-UMV7E1UCUX
Acetic acid,2-(methylthio)-
MitomycinC
MTG
EINECS 219-483-6
NSC 263480
(methylthio) acetic acid
2-(methylthio)aceticacid
methylsulfanyl acetic acid
methylsulfanyl-acetic acid
S-methyl-thioglycolic acid
SCHEMBL44558
(Methylsulfanyl)acetic acid #
(Methylthio)acetic acid, 99%
LCZC1675
METHYLSULFANYLACETIC ACID
S-METHYLTHIOGLYCOLIC ACID
CHEBI:47870
METHYLSULFENYL)ACETIC ACID
DTXSID10179195
2-(METHYLTHIO)ETHANOIC ACID
STR05301
BBL104386
NSC263480
STL558658
AKOS000264309
ACETIC ACID, 2-(METHYLTHIO)-
MCULE-7003418159
.ALPHA.-(METHYLTHIO)ACETIC ACID
CS-0015159
NS00002815
EN300-07879
C03173
F15988
J-015532
Q27104596
Z56960331
F8881-5056
Microorganism:

No

IUPAC name2-methylsulfanylacetic acid
SMILESCSCC(=O)O
InchiInChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
FormulaC3H6O2S
PubChem ID75551
Molweight106.15
LogP0.5
Atoms6
Bonds2
H-bond Acceptor3
H-bond Donor1
Chemical Classificationacids thioethers carboxylic acids sulfur compounds organic acids sulfides
CHEBI-ID47870
Supernatural-IDSN0125149

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Magnatumn/aItalian geographical areas (Umbria, Piedmont)Gioacchini et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no


Undecanoic Acid

Compound Details

Synonymous names
UNDECANOIC ACID
112-37-8
Hendecanoic acid
Undecylic acid
undecanoate
n-Undecanoic acid
n-Undecoic acid
n-Undecylic acid
Undecoic acid
1-Decanecarboxylic acid
FEMA No. 3245
undecanoicacid
Undecanoate [USAN]
Undekansaeure
NSC-7885
CHEBI:32368
MFCD00002730
Undecanoate;Hendecanoic acid
138ON3IIQG
DTXSID8021690
NSC7885
64118-43-0
1-decanecarboxylate
C11:0
NSC 7885
EINECS 203-964-2
UNII-138ON3IIQG
BRN 1759287
AI3-02280
undecansäure
Undecanoic acid, 98%
63400-07-7
bmse000563
SCHEMBL9266
NCIOpen2_009435
4-02-00-01068 (Beilstein Handbook Reference)
WLN: QV10
CH3-[CH2]9-COOH
UNDECANOIC ACID [FHFI]
UNDECANOIC ACID [INCI]
CHEMBL108030
DTXCID001690
GTPL5533
QSPL 035
QSPL 155
QSPL 192
Undecanoic acid, >=97%, FG
HMS3740G13
Tox21_201031
Undecanoic acid, analytical standard
BDBM50511006
LMFA01010011
AKOS000276906
AM85321
CS-W004282
DS-6048
FA 11:0
HY-W004282
MCULE-5110587542
PB44018
NCGC00248901-01
NCGC00258584-01
BP-27912
CAS-112-37-8
SY007756
DB-222294
NS00014192
S9454
U0004
EN300-19485
C17715
P19940
A802562
Q425988
J-002761
75EF58E9-1C6B-4875-8B82-D0B7A10FAEA2
F2191-0248
Z104473988
Microorganism:

Yes

IUPAC nameundecanoic acid
SMILESCCCCCCCCCCC(=O)O
InchiInChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
FormulaC11H22O2
PubChem ID8180
Molweight186.29
LogP3.7
Atoms13
Bonds9
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids organic acids
CHEBI-ID32368
Supernatural-IDSN0467552

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPaenibacillus Ehimensisantifungal activity against phytopathogenic fungi Colletotrichum gloeosporioides 26Bcoral reefs of Providencia and Santa CatalinaGuio et al. 2020
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPaenibacillus EhimensisLB mediaHS-SPME/GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


2-amino-5-methylbenzoic Acid

Compound Details

Synonymous names
2-Amino-5-methylbenzoic acid
2941-78-8
5-Methylanthranilic acid
6-Amino-m-toluic acid
Benzoic acid, 2-amino-5-methyl-
m-Toluic acid, 6-amino-
2-amino-5-methyl-benzoic acid
MFCD00007909
5-methyl-2-aminobenzoic acid
2-Azanyl-5-Methyl-Benzoic Acid
418XAJ22V2
NSC-39154
NSC-50786
5-methylanthranilate
2-Carboxy-4-methylaniline
UNII-418XAJ22V2
2-amino-5-methyl benzoic acid
EINECS 220-932-3
5-methyl-anthranilic acid
2-amino 5-methylbenzoic acid
5-methyl 2-aminobenzoic acid
SCHEMBL221528
2 Amino-5-methyl benzoic acid
DTXSID40183629
BCP24480
NSC39154
NSC50786
NSC 39154
NSC 50786
STK500243
2-Amino-5-methylbenzoic acid, 99%
AKOS000275369
AC-2790
CS-W002036
HY-W002036
MCULE-6817114383
PS-4160
SB75721
BP-12775
SY002917
DB-031100
AM20050530
NS00028689
EN300-30694
Q-103156
Q27258423
F1943-0103
Z111833788
InChI=1/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11
5M0
Microorganism:

Yes

IUPAC name2-amino-5-methylbenzoic acid
SMILESCC1=CC(=C(C=C1)N)C(=O)O
InchiInChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
FormulaC8H9NO2
PubChem ID76255
Molweight151.16
LogP1.8
Atoms11
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationaromatic compounds carboxylic acids amines benzenoids organic acids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Fluorescens0Medicago spp. plant rhizospheresHernández-León et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensNutrient AgarSPME-GC-MSno


2-phenyltetrazole-5-carboxylic Acid

Compound Details

Synonymous names
54798-92-4
2-PHENYL-2H-TETRAZOLE-5-CARBOXYLIC ACID
2H-Tetrazole-5-carboxylic acid, 2-phenyl-
2-Phenyltetrazole-5-carboxylic acid
2-phenyl-2H-1,2,3,4-tetrazole-5-carboxylic acid
SCHEMBL2211336
DTXSID70203268
YFIIOEOZTVRRDK-UHFFFAOYSA-N
MFCD03413881
STL227189
AKOS002250471
MCULE-6317045626
DB-338669
CS-0224191
EN300-118160
Microorganism:

Yes

IUPAC name2-phenyltetrazole-5-carboxylic acid
SMILESC1=CC=C(C=C1)N2N=C(N=N2)C(=O)O
InchiInChI=1S/C8H6N4O2/c13-8(14)7-9-11-12(10-7)6-4-2-1-3-5-6/h1-5H,(H,13,14)
FormulaC8H6N4O2
PubChem ID143198
Molweight190.16
LogP1.6
Atoms14
Bonds2
H-bond Acceptor5
H-bond Donor1
Chemical Classificationaromatic compounds carboxylic acids benzenoids organic acids azoles nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


3-methylsulfanylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
3-(Methylthio)propionic acid
646-01-5
3-methylthiopropionate
3-methylthiopropionic acid
3-(Methylthio)propanoic acid
4-Thiapentanoic acid
Propanoic acid, 3-(methylthio)-
3-methylsulfanylpropanoic acid
3-(Methylsulfanyl)propanoic acid
Propanoic acid 3-(methylthio)-
Propionic acid, 3-(methylthio)-
3-Methythiopropionic acid
3-methylthiopropanoic acid
3-methyl-thiopropionic acid
3-(Methythio)propionic acid
C4H8O2S
CHEBI:1438
F523ALI47D
3-Methylsulfanyl-Propionic Acid
3-(Methylmercapto)propionic Acid
3-(methyl-sulfanyl)-propanoic acid
3-(methylsulfanyl)propanoate
MFCD00059635
3-(methylthio)propanoate
UNII-F523ALI47D
3-methylsulfanylpropionic acid
4-Thiapentanoate
EINECS 211-460-9
3-METHYLTHIOPROPIONA
3(methylthio)propanoic acid
3-(Methylthio)propionicacid
SCHEMBL342851
CHEMBL116212
DTXSID70862354
3-(Methylsulfanyl)propanoic acid #
LMFA01130006
s6341
AKOS000202219
CS-6296
3-(METHYLMERCAPTO)PROPANOIC ACID
AS-10364
DA-69853
PD063944
HY-101401
M0811
NS00007379
EN300-16207
C08276
D87669
Q27105456
Z54719251
A8C
Microorganism:

Yes

IUPAC name3-methylsulfanylpropanoic acid
SMILESCSCCC(=O)O
InchiInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaC4H8O2S
PubChem ID563
Molweight120.17
LogP0.4
Atoms7
Bonds3
H-bond Acceptor3
H-bond Donor1
Chemical Classificationacids carboxylic acids sulfides thioethers sulfur compounds
CHEBI-ID1438
Supernatural-IDSN0040531

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLactobacillus Brevisn/an/ano
ProkaryotaLactobacillus Hilgardiin/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano


2-(1H-indol-3-yl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
indole-3-acetic acid
87-51-4
indoleacetic acid
3-Indoleacetic acid
Heteroauxin
1H-Indole-3-acetic acid
1H-indol-3-ylacetic acid
2-(1H-Indol-3-yl)acetic acid
Rhizopin
auxin
Rhizopon A
Indol-3-ylacetic acid
3-Iaa
3-(Carboxymethyl)indole
3-Indolylacetic acid
Hexteroauxin
beta-Indoleacetic acid
IAA
indoleacetate
Acetic acid, indolyl-
Heteroauxinhexteroauxiniaa
Indolylacetic acid
beta-Indolylacetic acid
Indolyl-3-acetic acid
omega-Skatole carboxylic acid
Kyselina 3-indolyloctova
(1H-Indol-3-yl)-acetic acid
Indoleacetic acid (VAN)
(indol-3-yl)acetate
CCRIS 1014
EPA Pesticide Chemical Code 128915
Kyselina 3-indolyloctova [Czech]
(indol-3-yl)acetic acid
AI3-24131
2-(3-Indolyl)acetic acid
NSC 3787
2-(indol-3-yl)ethanoic acid
3-Indolylessigsaeure
.alpha.-IAA
.beta.-IAA
3-indole acetic acid
3-Indole-Acetic acid
.beta.-Indoleacetic acid
MFCD00005636
.beta.-Indolylacetic acid
.beta.-Indole-3-acetic acid
CHEMBL82411
(1H-Indol-3-yl)acetic acid
.omega.-Skatole carboxylic acid
DTXSID5020738
CHEBI:16411
.alpha.-Indol-3-yl-acetic acid
Indole--d5-3-acetic--d2 Acid
NSC3787
6U1S09C61L
NSC-3787
3-indoleacetate
DTXCID70738
(1H-indol-3-yl)acetate
CAS-87-51-4
IES
SMR000471855
Indole 3-acetic acid
3-indolyl acetic acid
EINECS 201-748-2
Indolylacetate
b-Indoleacetate
UNII-6U1S09C61L
b-Indolylacetate
3-Indolylacetate
alpha-IAA
beta-Indoleacetate
beta-IAA
1H-Indole-3-acetic acid (9CI)
beta-Indolylacetate
Indol-3-ylacetate
Indolyl-3-acetate
Skatole carboxylate
b-Indoleacetic acid
IAC
b-Indolylacetic acid
Indole-3acetic acid
3-indolyl-acetic acid
1H-Indole-3-acetate
Skatole carboxylic acid
Acid, 6
2-(3-Indolyl)acetate
Indole-3-acetic-t acid
1H-indol-3-acetic acid
Maybridge1_006755
1H-Indole 3-acetic acid
beta-Indole-3-acetic acid
bmse000177
(1H-Indol-3-yl)-acetate
3-Indoleacetic acid, 98%
3-Indoleacetic acid, 99%
Oprea1_602123
SCHEMBL26344
MLS001066408
MLS001331664
MLS001332399
MLS001332400
3-Indolylmethylcarboxylic acid
alpha-Indol-3-yl-acetic acid
Indole-3-acetic acid (8CI)
INDOLEACETIC ACID [MI]
WLN: T56 BMJ D1VQ
[3H]-IAA
3-Indolyl acetic acid 100 microg/mL in Acetonitrile
HMS560L01
AMY2736
INDOLE ACETIC ACID [INCI]
2-(1H-indol-3-yl)-acetic acid
HMS2269G24
HMS3604M04
BCP26623
Tox21_202284
Tox21_302731
BBL009348
BDBM50201883
CCG-51070
s4799
STK397461
AKOS000119890
1H-Indole-3-acetic-a-t acid (9CI)
AC-2974
CG-0522
CS-6287
DB07950
MCULE-9266736782
SDCCGMLS-0066204.P001
3-Indoleacetic acid, >=98.0% (T)
NCGC00247039-01
NCGC00247039-02
NCGC00256391-01
NCGC00259833-01
HY-18569
SY003464
DB-011566
EU-0099905
I0022
NS00014849
3-Indoleacetic acid, technical, >=95% (T)
EN300-17303
C00954
I-1000
I-1040
Q411208
SR-01000596909
2-(1H-indol-3-yl)acetic acid;Indole-3-acetic acid
3-Indoleacetic acid, SAJ special grade, >=98.5%
IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
SR-01000596909-1
SR-01000596909-2
Z56913182
2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole
3-Indoleacetic acid, PESTANAL(R), analytical standard
F0722-8837
0A0524AE-D755-4E91-A73A-2AD867FE676A
3-Indoleacetic acid, plant cell culture tested, crystalline
InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13
Microorganism:

Yes

IUPAC name2-(1H-indol-3-yl)acetic acid
SMILESC1=CC=C2C(=C1)C(=CN2)CC(=O)O
InchiInChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
FormulaC10H9NO2
PubChem ID802
Molweight175.18
LogP1.4
Atoms13
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationcarboxylic acids heterocyclic compounds nitrogen compounds aromatic compounds
CHEBI-ID16411
Supernatural-IDSN0343365

mVOC Specific Details

MS-Links
MS-MS Spectrum 3569 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 321 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3579 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 12899
MS-MS Spectrum 20546
MS-MS Spectrum 3588 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Positive
MS-MS Spectrum 19573
MS-MS Spectrum 3572 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 3587 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 3575 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 319 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3573 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 12901
MS-MS Spectrum 3578 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 19572
MS-MS Spectrum 320 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3571 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 3589 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3586 - LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) Positive
MS-MS Spectrum 3576 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 19571
MS-MS Spectrum 3577 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 3574 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3570 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 12900
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU279601
Massbank Spectrum MSBNK-Athens_Univ-AU279603
Massbank Spectrum MSBNK-Athens_Univ-AU279604
Massbank Spectrum MSBNK-Athens_Univ-AU279605
Massbank Spectrum MSBNK-Athens_Univ-AU279606
Massbank Spectrum MSBNK-BGC_Munich-RP016601
Massbank Spectrum MSBNK-BGC_Munich-RP016602
Massbank Spectrum MSBNK-BGC_Munich-RP016603
Massbank Spectrum MSBNK-BGC_Munich-RP016611
Massbank Spectrum MSBNK-BGC_Munich-RP016612
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001408
Massbank Spectrum MSBNK-IPB_Halle-PB000510
Massbank Spectrum MSBNK-IPB_Halle-PB000511
Massbank Spectrum MSBNK-IPB_Halle-PB000512
Massbank Spectrum MSBNK-IPB_Halle-PB000513
Massbank Spectrum MSBNK-IPB_Halle-PB000514
Massbank Spectrum MSBNK-Kazusa-KZ000036
Massbank Spectrum MSBNK-Kazusa-KZ000142
Massbank Spectrum MSBNK-Kazusa-KZ000143
Massbank Spectrum MSBNK-Kazusa-KZ000144
Massbank Spectrum MSBNK-Keio_Univ-KO001226
Massbank Spectrum MSBNK-Keio_Univ-KO001227
Massbank Spectrum MSBNK-Keio_Univ-KO001228
Massbank Spectrum MSBNK-Keio_Univ-KO001229
Massbank Spectrum MSBNK-Keio_Univ-KO001230
Massbank Spectrum MSBNK-Keio_Univ-KO003212
Massbank Spectrum MSBNK-Keio_Univ-KO003213
Massbank Spectrum MSBNK-Keio_Univ-KO003214
Massbank Spectrum MSBNK-Keio_Univ-KO003215
Massbank Spectrum MSBNK-Keio_Univ-KO003216
Massbank Spectrum MSBNK-LCSB-LU019051
Massbank Spectrum MSBNK-LCSB-LU019052
Massbank Spectrum MSBNK-LCSB-LU019053
Massbank Spectrum MSBNK-LCSB-LU019054
Massbank Spectrum MSBNK-LCSB-LU019055
Massbank Spectrum MSBNK-LCSB-LU019056
Massbank Spectrum MSBNK-Metabolon-MT000032
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025501
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025502
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025503
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025504
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS025505
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT102550
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT102553
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT202550
Massbank Spectrum MSBNK-RIKEN-PR010197
Massbank Spectrum MSBNK-RIKEN-PR010198
Massbank Spectrum MSBNK-RIKEN-PR020128
Massbank Spectrum MSBNK-RIKEN-PR100148
Massbank Spectrum MSBNK-RIKEN-PR100149
Massbank Spectrum MSBNK-RIKEN-PR100570

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPantoea AgglomeransAssociated with plant growth promotion (especially root initiation and elongation)NASergeeva et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPantoea AgglomeransDworkin and Foster minimal salts mediumEthyl-acetate extraction and HPLCno


2-phenylbutanedioic Acid

Compound Details

Synonymous names
Phenylsuccinic acid
635-51-8
dl-Phenylsuccinic acid
2-phenylbutanedioic acid
2-Phenylsuccinic acid
Phenyl succinic acid
Butanedioic acid, phenyl-
10424-29-0
2-Phenylsuccinate
Succinic acid, phenyl-
Phenylsuccinate
Phenylsuccinicacid
MFCD00004256
.alpha.-Phenylsuccinic acid
Butanedioic acid, 2-phenyl-
(S)-2-Phenylsuccinicacid
2-Phenyl-succinic acid
alpha-Phenylsuccinic acid
(+/-)-Phenylsuccinic acid
MFCD00065929
EINECS 211-238-1
Phenyl-succinic acid
NSC 11342
NSC 16635
AI3-23845
2-phenyl-butanedioic acid
Racemic phenylsuccinic acid
Phenylsuccinic acid, 98%
CHEMBL76085
SCHEMBL146867
DTXSID60883518
NSC11342
NSC16635
EINECS 223-719-3
MFCD02179706
NSC-11342
NSC-16635
AKOS000120433
AKOS016842483
CS-W015746
NCGC00334258-01
AC-10389
AS-14727
SY012920
SY060989
SY101159
DB-049576
DB-051366
DB-073343
DB-371686
NS00041995
P0155
EN300-20525
A13276
C22494
AB01141076-03
A800937
A834412
AD-232/25000151
W-104903
F2191-0207
Z104478578
Microorganism:

No

IUPAC name2-phenylbutanedioic acid
SMILESC1=CC=C(C=C1)C(CC(=O)O)C(=O)O
InchiInChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
FormulaC10H10O4
PubChem ID95459
Molweight194.18
LogP0.9
Atoms14
Bonds4
H-bond Acceptor4
H-bond Donor2
Chemical Classificationbenzenoids carboxylic acids
CHEBI-ID151044

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaHypoxylon AnthochroumNAMacías-Rubalcava et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaHypoxylon Anthochroumrice medium (RM, 300g of rice and 300ml of water)SPME, GC-MSyes


Pyridine-3-carboxylic Acid

Compound Details

Synonymous names
nicotinic acid
niacin
59-67-6
Pyridine-3-carboxylic acid
3-pyridinecarboxylic acid
vitamin B3
3-Carboxypyridine
wampocap
Niaspan
Acidum nicotinicum
nicolar
Apelagrin
Pellagrin
Akotin
Daskil
Efacin
Pelonin
Linic
nicamin
nicobid
nicocap
Enduracin
Nicodelmine
Niconacid
Nicotinipca
Pellagramin
Direktan
Nicacid
Nicangin
Peviton
Bionic
Diacin
Nicyl
Nyclin
Niac
Vitaplex N
Davitamon PP
Nico-Span
Tega-Span
Nicocidin
Nicocrisina
Niconazid
Nicoside
Nicotamin
Nicotene
Nicovasan
Nicovasen
Nipellen
SK-Niacin
Naotin
Niacor
Nicodon
Niconat
Nicosan 3
Nicosyl
Nicotil
Tinic
3-Carboxylpyridine
Nicotine acid
nicotinate
Slo-niacin
NICO
3-Picolinic acid
Nicotinsaure
Nico-400
Acide nicotinique
Pyridine-beta-carboxylic acid
Nicagin
anti-Pellagra vitamin
Caswell No. 598
PP Factor
Kyselina nikotinova
P.P. factor
Pellagra preventive factor
S115
Nicotinsaure [German]
Acido nicotinico
3-Pyridylcarboxylic acid
m-Pyridinecarboxylic acid
Kyselina nikotinova [Czech]
MFCD00006391
niacine
CCRIS 1902
Pyridine-carboxylique-3
EPA Pesticide Chemical Code 056701
Acide nicotinique [INN-French]
Acido nicotinico [INN-Spanish]
Acidum nicotinicum [INN-Latin]
HSDB 3134
Pyridine-carboxylique-3 [French]
AI3-18994
Pyridinecarboxylic acid, 3-
Niacin [USP]
SR 4390
BRN 0109591
Niacin extended release
Nicotinic acid [INN]
NAH
CHEMBL573
beta-pyridinecarboxylic acid
NSC-169454
MLS000069603
Pyridine-.beta.-carboxylic acid
DTXSID1020932
CHEBI:15940
Niacin (USP)
2679MF687A
P.P. factor-pellagra preventive factor
CAS-59-67-6
NCGC00016268-02
SMR000059024
[5, 6-3H]-niacin
DTXCID10932
Niacin [USAN]
Nicotinicacid
NIO
Niacin (nicotinic acid)
SR-01000722017
EINECS 200-441-0
NIASPAN TITRATION STARTER PACK
NSC 169454
pellagra
Nikotinsaeure
Ncotnc acd
UNII-2679MF687A
preventative factor
antipellagra vitamin
Niaspan (TN)
3-Pyridylcarboxylate
3PyrCOOH
[3H]nicotinic acid
Niacor (TN)
Nicotinic Acid,(S)
[3H]-Nicotinic acid
Spectrum_001063
Nicotinic acid, Ph Eur
NIACIN [VANDF]
NIACIN [HSDB]
NIACIN [INCI]
Nicotinic acid (Niacin)
5-pyridinecarboxylic acid
NIACIN [FCC]
NIACIN [USP-RS]
Opera_ID_1346
Prestwick0_000881
Prestwick1_000881
Prestwick2_000881
Prestwick3_000881
Pyridine-3-carbonic acid
Spectrum2_000006
Spectrum3_000515
Spectrum4_000965
Spectrum5_001287
VITAMIN B-3
3-Pyridyl carboxylic acid
Nicotinic acid-d3(major)
WLN: T6NJ CVQ
3-pyridine carboxylic acid
bmse000104
Nicotinic acid, >=98%
Nicotinic acid, USP grade
EC 200-441-0
SCHEMBL1433
NICOTINIC ACID [MI]
Oprea1_514398
VITAMIN B3 [VANDF]
BSPBio_000662
BSPBio_002069
KBioGR_001309
KBioSS_001543
NIACIN [ORANGE BOOK]
NICOTINIC ACID [JAN]
5-22-02-00057 (Beilstein Handbook Reference)
Nicotinic acid (Vitamin B3)
BIDD:GT0644
DivK1c_000695
Nicotinic acid (JP17/INN)
SIMCOR COMPONENT NIACIN
SPECTRUM1500430
.beta.-Pyridinecarboxylic acid
SPBio_000011
SPBio_002881
ADVICOR COMPONENT NIACIN
NIACIN [USP MONOGRAPH]
NICOTINIC ACID [VANDF]
BPBio1_000730
GTPL1588
GTPL1594
NICOTINIC ACID [MART.]
NICOTINIC ACID [WHO-DD]
NICOTINIC ACID [WHO-IP]
BDBM23515
HMS502C17
KBio1_000695
KBio2_001543
KBio2_004111
KBio2_006679
KBio3_001569
ABT-919
NIACIN COMPONENT OF SIMCOR
NICOTINIC ACID [EMA EPAR]
NINDS_000695
HMS1570B04
HMS1920P17
HMS2091H22
HMS2097B04
HMS2236A05
HMS3259K21
HMS3371E07
HMS3655K08
HMS3714B04
NIACIN COMPONENT OF ADVICOR
Pharmakon1600-01500430
Nicotinic acid, analytical standard
BCP16301
HY-B0143
STR00112
Tox21_110337
Tox21_201420
Tox21_302904
AC8691
BBL037343
CCG-38340
NICOTINIC ACID [EP IMPURITY]
Nicotinic acid, for synthesis, 99%
NSC169454
NSC757241
s1744
STK301803
NICOTINIC ACID [EP MONOGRAPH]
AKOS000118980
Nicotinic acid, >=99.5% (HPLC)
Tox21_110337_1
AM81316
CS-1946
DB00627
MCULE-3788394698
NC00524
Nicotinic Acid 1.0 mg/ml in Methanol
NSC-757241
PS-4255
SDCCGMLS-0066610.P001
IDI1_000695
NCGC00016268-01
NCGC00016268-03
NCGC00016268-04
NCGC00016268-05
NCGC00016268-08
NCGC00016268-09
NCGC00016268-13
NCGC00094734-01
NCGC00094734-02
NCGC00256537-01
NCGC00258971-01
AC-22484
ACIDUM NICOTINICUM [WHO-IP LATIN]
BP-21419
NCI60_001041
Nicotinic acid, NIST(R) SRM(R) 148
Nicotinic acid, plant cell culture tested
SY011111
SBI-0051456.P003
DB-007765
Nicotinic Acid [Matrix for MALDI-TOF/MS]
AB00052050
N0082
N1103
Nicotinic acid 10 microg/mL in Acetonitrile
Nicotinic acid, purum, >=99.0% (HPLC)
NS00003500
SW197229-3
EN300-16693
C00253
D00049
Nicotinic acid, SAJ special grade, >=99.5%
AB00052050-13
AB00052050_14
AB00052050_15
Nicotinic acid, meets USP testing specifications
AC-907/25014105
L001199
METHYL NICOTINATE IMPURITY A [EP IMPURITY]
Nicotinic acid, Vetec(TM) reagent grade, >=98%
Q134658
J-523605
SR-01000722017-2
SR-01000722017-3
SR-01000722017-4
Z56755709
3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E
F2191-0082
Niacin, United States Pharmacopeia (USP) Reference Standard
Nicotinic acid, certified reference material, TraceCERT(R)
Nicotinic acid, European Pharmacopoeia (EP) Reference Standard
Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC)
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9
Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis)
Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
101113-41-1
Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%
Microorganism:

Yes

IUPAC namepyridine-3-carboxylic acid
SMILESC1=CC(=CN=C1)C(=O)O
InchiInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
FormulaC6H5NO2
PubChem ID938
Molweight123.11
LogP0.4
Atoms9
Bonds1
H-bond Acceptor3
H-bond Donor1
Chemical Classificationpyridines aromatic compounds organic acids carboxylic acids acids heterocyclic compounds nitrogen compounds
CHEBI-ID15940
Supernatural-IDSN0296292

mVOC Specific Details

Boiling Point
DegreeReference
NA NA peer reviewed
Volatilization
A pKa of 4.75(1) indicates nicotinic 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). Nicotinic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a an estimated vapor pressure of 9.4X10-5 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 nicotinic acid can be estimated to be 8(SRC). According to a classification scheme(2), this estimated Koc value suggests that nicotinic acid is expected to have very high mobility in soil. The pKa of nicotinic acid is 4.75(3), indicating that 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
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005708
Massbank Spectrum MSBNK-Fiocruz-FIO00515
Massbank Spectrum MSBNK-Fiocruz-FIO00516
Massbank Spectrum MSBNK-Fiocruz-FIO00517
Massbank Spectrum MSBNK-Fiocruz-FIO00518
Massbank Spectrum MSBNK-Fiocruz-FIO00519
Massbank Spectrum MSBNK-Kazusa-KZ000065
Massbank Spectrum MSBNK-Kazusa-KZ000167
Massbank Spectrum MSBNK-Keio_Univ-KO001502
Massbank Spectrum MSBNK-Keio_Univ-KO001503
Massbank Spectrum MSBNK-Keio_Univ-KO001504
Massbank Spectrum MSBNK-Keio_Univ-KO001505
Massbank Spectrum MSBNK-Keio_Univ-KO001506
Massbank Spectrum MSBNK-Keio_Univ-KO003587
Massbank Spectrum MSBNK-Keio_Univ-KO003588
Massbank Spectrum MSBNK-Keio_Univ-KO003589
Massbank Spectrum MSBNK-Keio_Univ-KO003590
Massbank Spectrum MSBNK-Keio_Univ-KO003591
Massbank Spectrum MSBNK-LCSB-LU048801
Massbank Spectrum MSBNK-LCSB-LU048802
Massbank Spectrum MSBNK-LCSB-LU048803
Massbank Spectrum MSBNK-LCSB-LU048804
Massbank Spectrum MSBNK-LCSB-LU048805
Massbank Spectrum MSBNK-LCSB-LU048806
Massbank Spectrum MSBNK-Osaka_Univ-OUF00390
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007601
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007602
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007603
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT100760
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT200760
Massbank Spectrum MSBNK-RIKEN-PR010189
Massbank Spectrum MSBNK-RIKEN-PR100045
Massbank Spectrum MSBNK-RIKEN-PR100046
Massbank Spectrum MSBNK-RIKEN-PR100505

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaBHISESI-MSno


2,3-dihydroxy-3-methylpentanoic Acid

Compound Details

Synonymous names
2,3-Dihydroxy-3-methylpentanoic acid
562-43-6
2,3-dihydroxy-3-methylvalerate
2,3-dihydroxy-3-methylpentanoate
4,5-dideoxy-3-c-methylpentonic acid
pentonic acid, 4,5-dideoxy-3-C-methyl-
valeric acid, 2,3-dihydroxy-3-methyl-
2,3-dihydroxy-3-methyl-pentanoic acid
2,3-Dihydroxy-3-Methyl-Valeric acid
alpha,beta-dihydroxy-beta-methylvaleric acid
SCHEMBL42928
CHEBI:882
DTXSID00971589
2,3-dihydroxy-3-methylvaleric acid
2,3-Dihydroxy-3-methylpentanoicacid
LMFA01050469
AKOS006376279
PD042062
C04104
EN300-725116
Q2823199
Z1205494592
Microorganism:

Yes

IUPAC name2,3-dihydroxy-3-methylpentanoic acid
SMILESCCC(C)(C(C(=O)O)O)O
InchiInChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
FormulaC6H12O4
PubChem ID8
Molweight148.16
LogP-0.4
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor3
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID882
Supernatural-IDSN0282310

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


2-ethylhexanoic Acid

Compound Details

Synonymous names
2-ETHYLHEXANOIC ACID
149-57-5
2-Ethylcaproic acid
Hexanoic acid, 2-ethyl-
Ethylhexanoic acid
Ethylhexoic acid
2-Ethylhexoic acid
Butylethylacetic acid
2-Butylbutanoic acid
3-Heptanecarboxylic acid
Ethyl hexanoic acid
2-ethyl-hexoic acid
2-ethyl hexanoic acid
alpha-Ethylcaproic acid
2-ethyl-hexanoic acid
Ethyl hexanoic acid, 2-
alpha-ethyl caproic acid
.alpha.-Ethylcaproic acid
2-Ethyl-1-hexanoic acid
61788-37-2
01MU2J7VVZ
2-EHA
2-ETHYL HEXOIC ACID,AR
2-ethylhexanoicacid
DTXSID9025293
CHEBI:89058
NSC-8881
MFCD00002675
2-Ethylhexansaeure
DTXCID805293
2-Ethylhexanoic acid, >=99%
2-Ethylhexanoic acid, analytical standard
CAS-149-57-5
2 ETHYL HEXANOIC ACID
CCRIS 3348
HSDB 5649
Kyselina 2-ethylkapronova [Czech]
NSC 8881
Kyselina 2-ethylkapronova
EINECS 205-743-6
(+/-)-2-ETHYLHEXANOIC ACID
UNII-01MU2J7VVZ
Kyselina heptan-3-karboxylova [Czech]
BRN 1750468
Kyselina heptan-3-karboxylova
AI3-01371
Hexanoic acid, 2-ethyl-, (-)-
EINECS 262-971-9
2-Ethylcapronic acid
2-Ethyl-Hexonic acid
alpha-Ethylhexanoic acid
.alpha.-Ethylhexanoic acid
EC 205-743-6
SCHEMBL25800
2-Ethylhexanoic acid, 99%
MLS002415695
CHEMBL1162485
WLN: QVY4 & 2
NSC8881
HMS2267F21
STR05759
2-ETHYLHEXANOIC ACID [HSDB]
Tox21_201406
Tox21_300108
LMFA01020087
AKOS009031416
AT29893
CS-W016381
MCULE-5686478683
SB44987
SB44994
NCGC00091324-01
NCGC00091324-02
NCGC00091324-03
NCGC00253985-01
NCGC00258957-01
SMR001252268
E0120
NS00010660
EN300-20410
Q209384
W-109079
F0001-0703
Z104478072
18FEB650-7573-4EA0-B0CD-9D8BED766547
2-Ethylhexanoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O
InchiInChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
FormulaC8H16O2
PubChem ID8697
Molweight144.21
LogP2.6
Atoms10
Bonds5
H-bond Acceptor2
H-bond Donor1
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID89058
Supernatural-IDSN0260699

mVOC Specific Details

Boiling Point
DegreeReference
228 °C peer reviewed
Volatilization
The Henry's Law constant for 2-ethylhexanoic acid is estimated as 2.8X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.03 mm Hg(1), and water solubility, 2,000 mg/L(2). This Henry's Law constant indicates that 2-ethylhexanoic acid is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 15 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 120 days(SRC). 2-Ethylhexanoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Ethylhexanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of 2-ethylhexanoic acid is estimated as 650(SRC), using a log Kow of 2.64(1)((1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-ethylhexanoic acid is expected to have low mobility in soil. The estimated pKa of 2-ethylhexanoic acid is 4.70(4), indicating 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(5).
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


2-(4-hydroxyphenyl)acetic Acid

Compound Details

Synonymous names
4-hydroxyphenylacetic acid
156-38-7
2-(4-hydroxyphenyl)acetic acid
p-hydroxyphenylacetic acid
(4-Hydroxyphenyl)acetic acid
benzeneacetic acid, 4-hydroxy-
4-Hydroxybenzeneacetic acid
4-hydroxyphenylacetate
(p-Hydroxyphenyl)acetic acid
Parahydroxy phenylacetic acid
4-Carboxymethylphenol
Acetic acid, (p-hydroxyphenyl)-
p-hydroxyphenylacetate
MFCD00004347
Parahydroxy phenylacetate
3J9SHG0RCN
p-Hydroxyphenyl acetic acid
4-hydroxyphenyl-acetic acid
4-Hydroxyphenylaceticacid
CHEMBL1772
(4-hydroxy-phenyl)-acetic acid
CHEBI:18101
NSC-25066
NSC-27460
4-hydroxybenzeneacetate
4HP
(p-hydroxyphenyl)acetate
2-[4-(hydroxy)phenyl)acetic acid
4-HPA
4-Hydroxyphenyl acetic acid
2-(4-(HYDROXY)PHENYL)ACETIC ACID
4-(Carboxymethyl)phenol
EINECS 205-851-3
UNII-3J9SHG0RCN
NSC 25066
BRN 1448766
4-hydroxy phenyl acetic acid
AI3-17755
3pcg
HPAA
Parahydroxyphenylacetate
1ai6
4-Hydroxy-Benzeneacetate
4-hydroxyphenyacetic acid
4-hydroxyphenylactic acid
4-hyroxyphenylacetic acid
(p-hydroxyphenyl)-Acetate
ChemDiv3_005483
bmse000455
4- hydroxyphenylacetic acid
4-hydroxy-phenylacetic acid
4-hydroxyphenylethanoic acid
(4-hydroxy-phenyl)-acetate
p-hydroxy phenyl acetic acid
4-Hydroxy-Benzeneacetic acid
4-Hydroxybenzene acetic acid
SCHEMBL75700
4-hydroxy-phenyl acetic acid
4-10-00-00543 (Beilstein Handbook Reference)
MLS001066398
(p-hydroxyphenyl)-Acetic acid
(4-hydroxyphenyl) acetic acid
(4-hydroxyphenyl)-acetic acid
(4-hydroxyphenyl)ethanoic acid
Acetic acid, 4-hydroxyphenyl-
(4-Hydroxy-phenyl)-essigsaeure
4-Hydroxyphenylacetic Acid,(S)
DTXSID5059745
4-Hydroxyphenylacetic acid, 98%
HMS1488J05
HMS2760I07
CS-D1503
HY-N1902
NSC25066
NSC27460
AC7824
BBL027456
BDBM50339586
s4863
STL377918
AKOS000277614
AM84511
CCG-266227
MCULE-7254180433
PS-5568
IDI1_023393
AC-10104
SMR000020068
SY004128
DB-043314
EU-0016214
H0290
NS00006155
EN300-18714
C00642
H-7100
A809742
AM-814/41090691
Q4637160
Z89269462
2-(4-Hydroxyphenyl)acetic acidP-hydroxybenzeneacetic acid
4-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%
B977C251-72C6-4D13-AD85-937DCA3E6AF2
InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11
Microorganism:

Yes

IUPAC name2-(4-hydroxyphenyl)acetic acid
SMILESC1=CC(=CC=C1CC(=O)O)O
InchiInChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
FormulaC8H8O3
PubChem ID127
Molweight152.15
LogP0.8
Atoms11
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationaromatic compounds phenols carboxylic acids alcohols benzenoids
CHEBI-ID18101
Supernatural-IDSN0437633

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Carbamic Acid

Compound Details

Synonymous names
CARBAMIC ACID
463-77-4
Aminoformic acid
imidocarbonic acid
aminocarboxylic acid
O0UC6XOS4H
CHEBI:28616
Aminoameisensaeure
Aminomethanoic Acid
UNII-O0UC6XOS4H
Aminoformate
Carbamidsaeure
ammoniocarboxylate
Carbonimidic acid
ISOCARBAMIC ACID
azanium carbamate hydrate
IMINOCARBONIC ACID
FORMIC ACID, AMINO-
CHEMBL125278
DTXSID5048009
BDBM50369454
AKOS006223007
DB04261
NCGC00166327-01
NS00003466
C01563
EN300-379173
Q412078
VQO
Microorganism:

Yes

IUPAC namecarbamic acid
SMILESC(=O)(N)O
InchiInChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
FormulaCH3NO2
PubChem ID277
Molweight61.04
LogP-0.8
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor2
Chemical Classificationnitrogen compounds amides carboxylic acids amines amino acids
CHEBI-ID28616
Supernatural-IDSN0197800

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


(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