Results for:
Species: Inonotus obliquus

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
Ferulic acid dehydrogenation homopolymer
ferulate
KSEBMYQBYZTDHS-HWKANZROSA-N
KSEBMYQBYZTDHS-UHFFFAOYSA-N
Coniferic acid
trans-Ferulate
FER
ferulic acid
Fumalic acid
trans-Ferulic Acid
AC1L9IOI
Ferulic Acid, Synthetic
Fumalic acid-Supplied by Selleck Chemicals
AVM951ZWST
AC1Q5T8U
4-Hydroxy-3-methoxycinnamate
Fumalic acid, Ferulic acid
PubChem8183
UNII-AVM951ZWST
AC1Q469S
trans-4-Hydroxy-3-methoxycinnamate
3-methoxy-4-hydroxycinnamic acid
4-Hydroxy-3-methoxycinnamic acid
CF0041
CHEMBL32749
NSC2821
SCHEMBL15673
(E)-Ferulate
Ferulic acid, trans-
HMDB00954
N1878
S2300_Selleck
ZINC58258
C10H10O4
DB07767
NSC51986
OR11310
RP17475
RP25300
STR00961
trans-3-methoxy-4-hydroxycinnamic acid
trans-4-Hydroxy-3-methoxycinnamic acid
(E)-Ferulic acid
3-Methoxy-4-hydroxy-trans-cinnamate
bmse000459
bmse000587
bmse010211
C01494
CCRIS 3256
CCRIS 7127
CCRIS 7575
Ferulic acid, E-
HMS1921D05
HMS2269P04
HSDB 7663
J10038
J10187
SPECTRUM1501017
4-Hydroxy-3-methoxy cinnamic acid
AC-7965
AN-8448
BBL010345
BT000260
DNC010453
Ferulic acid, European Pharmacopoeia (EP) Reference Standard
NSC 2821
NSC-2821
OR003660
OR138113
OR280765
PS-3435
SBB000326
ST097625
STK801551
trans-Ferulic acid, >=99%
A829775
CHEBI:17620
Ferulic acid (M5)
trans-Ferulic acid, 99%
W-2799
3-methoxy-4-hydroxy-trans-cinnamic acid
4-Hydroxy-3-methoxycinnamic acid, trans
AB1002979
AB2000725
AC-10321
AJ-09852
AK-32258
AK-49078
AN-45706
AX8011844
AX8021297
BCP9000163
BR-32258
BR-49078
BSPBio_003168
CCG-38860
Ferulic acid, United States Pharmacopeia (USP) Reference Standard
KB-51871
KB-81701
LS-54115
NSC 51986
NSC-51986
SC-17540
ST2410362
TL8000398
ALBB-013505
BB_NC-1070
BDBM50214744
Ferulic Acid, pharmaceutical secondary standard; traceable to USP, PhEur
MFCD00004400
Spectrum5_000554
trans-Ferulic acid, certified reference material, TraceCERT(R)
(E)4-hydroxy-3-methoxycinnamic acid
3-(4-Hydroxy-3-methoxyphenyl)propenoate
ACN-035275
AM20060784
CINNAMIC ACID, 3-METHOXY-4-HYDROXY
ferulic acid, (E)-isomer
KB-192658
NSC 674320
RTR-002615
RTR-037023
TR-002615
TR-037023
trans-4-Hydroxy-3-methoxycinnamic acid; Ferulic acid
(E)-4-Hydroxy-3-methoxycinnamate
AKOS000263735
I01-2280
J-002980
FT-0627414
FT-0646300
MLS001066385
MLS001332483
MLS001332484
MLS002207079
MLS006011435
SMR000112202
SMR004703246
(E)-4'-Hydroxy-3'-methoxycinnamic acid
3-(4-Hydroxy-3-methoxyphenyl)propenoic acid
4-Hydroxy-3-methoxycinnamic acid, mixture of isomers, analytical reference material
(E)-4-Hydroxy-3-methoxycinnamic acid
3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
4-Hydroxy-3-Methoxycinnamic Acid, 99%
Cinnamic acid, 4-hydroxy-3-methoxy-
(E)-4-hydroxy-3-methoxy-Cinnamate
537-98-4
1135-24-6
CINNAMIC ACID,4-HYDROXY,3-METHOXY FERULIC ACID
NCGC00094889-01
NCGC00094889-02
NCGC00094889-03
NCGC00094889-04
(E)-4-hydroxy-3-methoxy-Cinnamic acid
EINECS 208-679-7
EINECS 214-490-0
97274-61-8
SDCCGMLS-0066667.P001
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid homopolymer
MolPort-000-490-395
MolPort-011-018-530
3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Cinnamic acid, 4-hydroxy-3-methoxy-, trans-
(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid
(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
24276-84-4 (mono-hydrochloride salt)
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-
(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate
trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate
(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
3-(4-Hydroxy-3-methoxyphenyl)acrylic acid, 99% 10g
(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid
055E203F-B305-4B7F-8CE7-F9C0C03AB609
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
3986A1BE-A670-4B06-833B-E17253079FD8
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)- (9CI)
InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13
IUPAC name(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOC1=C(C=CC(=C1)C=CC(=O)O)O
InchiInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
FormulaC10H10O4
PubChem ID445858
Molweight194.186
LogP1.67
Atoms24
Bonds24
H-bond Acceptor4
H-bond Donor2
Chemical Classificationcarboxylic acids ethers alkenes alcohols benzenoids

mVOC Specific Details

Volatilization
Ferulic acid, with a pKa of 4.58(1), will almost entirely exist in the anion form in the environment at pH values of 5 to 9, and therefore ferulic acid is expected to be essentially nonvolatile from water surfaces and moist soil(2). Ferulic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7X10-6 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chem Data Ser No.23. NY,NY: Pergamon pp. 989 (1979) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p.31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Solubility
In water, 5.97X10+3 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Oct 27, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
The Koc of ferulic acid is estimated as 57(SRC), using a log Kow of 1.51(1)(SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ferulic acid is expected to have high mobility in soil. The pKa of ferulic acid is 4.58(4), indicating that this compound will almost entirely exist in the anion form in the environment. Anions generally do not adsorb more strongly to soils containing organic carbon and clay, in comparison with their neutral counterparts(5).
Literature: (1) Hansch et al; Exploring QSAR: Hydrophobic, Electronic and Steric Constants. Washington, DC: Amer Chem Soc pp.99 (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; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chem Data Ser No.23. NY,NY: Pergamon pp. 989 (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
2.69X10-6 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Oct 27, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 177975
MS-MS Spectrum 180288
MS-MS Spectrum 4957 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 1349 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4955 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4949 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4947 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4950 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 1350 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4945 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 201731
MS-MS Spectrum 4946 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 177976
MS-MS Spectrum 225489
MS-MS Spectrum 180289
MS-MS Spectrum 201730
MS-MS Spectrum 177977
MS-MS Spectrum 225488
MS-MS Spectrum 225490
MS-MS Spectrum 4948 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 4956 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Positive
MS-MS Spectrum 1348 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 180290
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiInonotus ObliquusnaHPLCYes


2-(2,5-dihydroxyphenyl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
HOMOGENTISICACID
Homogentisinate
homogentisate
Homogentisinic acid
Alcapton
IGMNYECMUMZDDF-UHFFFAOYSA-N
Homogentisic acid
Homogentisate acid
OMD
Homogentisic acid, crystalline
Melanic acid
1ajp
HQ9
2,5-Dihydroxyphenylacetate
Homogentisinic acid;Melanic acid.
4aq6
2,5-Dihydroxybenzeneacetic acid
AC1L1A0B
2,5-Dihydroxyphenylacetic acid
2,5-Dihydroxyphenylacetic acid polymer
Benzeneacetic acid,5-dihydroxy-
2,5-Dihydroxy-benzeneacetate
NP8UE6VF08
2,5-dihydroxy-benzeneacetic acid
UNII-NP8UE6VF08
2,5-DIHYDROXYPHENYLACETIC ACID(LACTONE)
X6953
HMDB00130
CTK3J2031
NSC88940
SCHEMBL155333
VZ22772
DB08327
ZINC388428
bmse000200
C00544
Acetic acid,5-dihydroxyphenyl)-
2,5-Dihydroxy-alpha-toluate
2,5-DHPOP
Benzeneacetic acid,2,5-dihydroxy-
ACM451138
AK324218
DTXSID1060005
OR017615
OR183676
CHEBI:44747
2,5-Dihydroxy-a-toluate
2,5-Dihydroxy-alpha-toluic acid
(2,5-Dihydroxyphenyl)acetic acid
NSC 88940
LS-11780
NSC-88940
(2,5-dihydroxyphenyl)-Acetate
CC-07789
ANW-43718
FCH1117442
2,5-Dihydroxy-a-toluic acid
C-04987
MFCD00004324
ST50406743
RT-000174
DB-020087
Benzeneacetic acid, 2,5-dihydroxy-
AKOS004910342
W-109536
(2,5-dihydroxyphenyl)-Acetic acid
BRN 2692860
FT-0610384
2-(2,5-dihydroxyphenyl)acetic acid
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
Benzeneacetic acid, 3,4-dihydroxy-, homopolymer
2,5-Dihydroxy-.alpha.-toluic acid
(2,5-Dihydroxy-phenyl)-acetic acid
I14-106345
451-13-8
EINECS 207-192-7
71694-00-3
Acetic acid, (2,5-dihydroxyphenyl)-
MolPort-003-936-134
4-10-00-01506 (Beilstein Handbook Reference)
2-(6-Oxidanyl-3-Oxidanylidene-Cyclohexa-1,4-Dien-1-Yl)ethanoic Acid
5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
IUPAC name2-(2,5-dihydroxyphenyl)acetic acid
SMILESC1=CC(=C(C=C1O)CC(=O)O)O
InchiInChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
FormulaC8H8O4
PubChem ID780
Molweight168.148
LogP1
Atoms20
Bonds20
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Compound Details

Synonymous names
Pelargidenolon
Pelargidenon
Rhamnolutein
kaempferol
Kaempherol
Nimbecetin
Populnetin
Rhamnolutin
Trifolitin
Campherol
IYRMWMYZSQPJKC-UHFFFAOYSA-N
Kaemferol
Kaempferol, primary pharmaceutical reference standard
Kampcetin
Kampferol
Kampherol
Kempferol
Robigenin
Swartziol
Indigo Yellow
Kaempferol-Supplied by Selleck Chemicals
Kaempferol, analytical standard
4det
AC1NQXP1
5,4'-Trihydroxyflavonol
CHEMBL150
Pelargidenolon 1497
BDBM7462
CCRIS 41
CK0011
GP7425
SCHEMBL18817
HMDB05801
K0018
N1719
S2314_Selleck
W1682
3,5,7-Tetrahydroxyflavone
5,7,4'-Trihydroxyflavonol
AC-544
BIDD:ER0134
BIDD:PXR0073
DB01852
Kaempferol, United States Pharmacopeia (USP) Reference Standard
LS-176
TNP00039
731P2LE49E
C05903
DSSTox_CID_768
HMS1571K18
HMS2098K18
HMS2267I09
HMS3656M03
HSDB 7703
J10449
BC215517
BT000416
CS-1273
DNC006613
DTXSID7020768
GS-3570
HE004319
HE279342
HE347988
NSC407289
NSC656277
SBB066091
ST030560
A828886
CHEBI:28499
UNII-731P2LE49E
W-2776
ZINC3869768
AB0010534
AN-15750
BSPBio_001176
CC-29746
DSSTox_GSID_20768
HY-14590
KB-79581
SC-17291
3,4',5,7-Tetrahydroxyflavone
C-18018
DSSTox_RID_75781
LMPK12110003
MFCD00016938
Prestwick0_001098
Prestwick1_001098
Prestwick2_001098
Prestwick3_001098
SPBio_003058
ZINC03869768
3,4,5,7-Tetrahydroxyflavone
AB00514046
AI3-36096
CCG-202823
NSC 407289
NSC 656277
NSC-407289
NSC-656277
TR-018501
3,4′,5,7-Tetrahydroxyflavone
ACon1_001867
AKOS015895240
BPBio1_001294
Flavone,4',5,7-tetrahydroxy-
HSCI1_000027
I06-0240
MEGxp0_001283
Oprea1_650954
Q-100584
BRN 0304401
cid_5280863
FT-0614420
MLS000697730
MLS001055391
MLS001074884
MLS006010737
SMR000112585
Tox21_201165
Tox21_303363
520-18-3
C.I. 75640
Kaempferol, >=90% (HPLC), powder
Kaempferol, >=97.0% (HPLC)
MCULE-8965218413
NCGC00016480-01
NCGC00016480-02
NCGC00016480-03
NCGC00016480-04
NCGC00016480-05
NCGC00016480-06
NCGC00016480-07
NCGC00016480-09
NCGC00091036-01
NCGC00091036-02
NCGC00164322-01
NCGC00179275-01
NCGC00179275-02
NCGC00257464-01
NCGC00258717-01
CAS-520-18-3
EINECS 208-287-6
KAEMPFEROL ROBIGENIN; 3,4',5,7-TETRAHYDRO-XY-FLAVONE
Flavone, 3,4',5,7-tetrahydroxy-
MolPort-001-741-568
3,4',5,7-tetrahydroxy-Flavone (7CI,8CI)
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
5-18-05-00251 (Beilstein Handbook Reference)
Kaempferol|Kempferol|3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one
BRD-K12807006-001-05-2
2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one
3,?5,?7-?TRIHYDROXY-?2-?(4-?HYDROXYPHENYL)-?4H-?1-?BENZOPYRAN-?4-?ONE
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI)
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(4-hydroxyphenyl)-
A91A6666-86C8-4B33-B3EF-F74CD3CD7F47
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one #
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1- benzopyran-4-one
3,5,7-Trihydroxy-2-[4-hydroxy-phenyl]-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
3,5,7-Trihydroxy-2-[4-hydroxy- phenyl]-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI)
IUPAC name3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InchiInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
FormulaC15H10O6
PubChem ID5280863
Molweight286.239
LogP2.46
Atoms31
Bonds33
H-bond Acceptor6
H-bond Donor4
Chemical ClassificationFlavonoides alcohols benzenoids ethers

mVOC Specific Details

Solubility
Soluble in hot alcohol, ether or alkalies
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 913
Literature: #Insoluble in benzene; slightly soluble in chloroform; soluble in acetic acid, alkalies; very soluble in ethanol, ethyl ether, acetone
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V2: 1583
Literature: #In water, 440 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.20. February, 2007. Available from, as of January 22, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Vapor Pressure
PressureReference
1.1X10-13mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.20. February, 2007. Available from, as of Jan 19, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 6076 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 2449 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 6077 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6073 - EI-B (JEOL JMS-06-H) Positive
MS-MS Spectrum 201967
MS-MS Spectrum 179923
MS-MS Spectrum 201962
MS-MS Spectrum 2448 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182258
MS-MS Spectrum 201966
MS-MS Spectrum 6082 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 201964
MS-MS Spectrum 6079 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201961
MS-MS Spectrum 6081 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 179922
MS-MS Spectrum 179924
MS-MS Spectrum 2450 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201965
MS-MS Spectrum 201963
MS-MS Spectrum 182256
MS-MS Spectrum 6075 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 6080 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6078 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 182257
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiSparassis CrispanaHPLCYes


(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Compound Details

Synonymous names
Naringenine-7-rhamnosidoglucoside
Naringoside
naringin
aurantiin
Naringin hydrate
Naringenin 7-Rhamnoglucoside
Naringenin-7-beta-neohesperidoside
Naringin-Supplied by Selleck Chemicals
Naringenin 7-O-neohesperidoside
AC1L9CSZ
Naringin, Naringoside, Naringenine-7-rhamnosidoglucoside
yphenyl)chroman-4-one
GTPL4738
SCHEMBL23432
N2371
N7TD9J649B
S2329_Selleck
HMS500M09
HMDB02927
BIDD:ER0262
CHEMBL451532
HMS2231M18
J10148
C09789
UNII-N7TD9J649B
(2S)-Naringin
CA006180
DTXSID6022478
DR003314
HY-N0153
CS-5632
C27H32O14
BT000958
ST072162
ZINC8143604
CHEBI:28819
cid_25075
CC-32461
BSPBio_000574
STOCK1N-40898
4'5-diOH-Flavone-7-rhgluc
NINDS_000247
SPBio_002513
C-23277
Prestwick3_000467
BDBM50241582
Prestwick2_000467
Prestwick1_000467
Prestwick0_000467
CCG-208591
cid_442428
AI3-19008
KBio1_000247
MEGxp0_001877
DivK1c_000247
BPBio1_000632
AKOS016034302
ACon1_000139
IDI1_000247
MLS000069459
SMR000059108
NCGC00142617-01
NCGC00142617-03
MCULE-5348711723
NCGC00142617-02
EINECS 233-566-4
11032-31-8
17784-35-9
30174-44-8
30552-25-1
10236-47-2
10236-69-8
38664-96-9
109010-50-6
MolPort-001-742-592
Naringoside, Naringenine-7-rhamnosidoglucoside, 10236-47-2
Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside
Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]
naringenin 7-O-(alpha-L-rhamnosyl-(1,2)-beta-D-glucoside)
BRD-K02953697-002-03-3
5-Hydroxy-2-(4-hydroxyphenyl)-7-(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-4-chromanon
7-(2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4',5,7-trihydroxyflavone
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-betaD-glucopyranoside
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannapyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl), (S)-
4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-
(S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
7-[[2-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2(S)-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydrox
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
IUPAC name(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InchiInChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
FormulaC27H32O14
PubChem ID442428
Molweight580.539
LogP-0.16
Atoms73
Bonds77
H-bond Acceptor14
H-bond Donor8
Chemical ClassificationFlavonoides alcohols benzenoids ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiPleurotus EryngiinaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiPleurotus EryngiinaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


(E)-3-(2-hydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
ortho-Hydroxycinnamate
o-Hydroxycinnamate
ortho-Hydroxycinnamic acid
PMOWTIHVNWZYFI-AATRIKPKSA-N
2-HYDROXYCINNAMICACID
trans-o-Hydroxycinnamate
2-Hydroxycinnamate
AC1LCUFT
o-coumarate
ortho-coumaric acid
trans-2-Hydroxycinnamate
trans-o-Hydroxycinnamic acid
2-Hydroxycinamic acid
2-Hydroxycinnamic acid
2HC
o-Hydroxy-trans-cinnamate
trans-o-Coumarate
2-Coumarate
o-Coumaric acid
trans-2-Hydroxycinnamic acid
trans-o-Coumaric acid
2-Coumaric acid
AC1Q71FE
o-Hydroxy-trans-cinnamic acid
2-Hydroxy Cinnamic Acid
23AU5FZB9C
PubChem8214
trans-2-coumaric acid
UNII-2S0H1PX3LM component PMOWTIHVNWZYFI-AATRIKPKSA-N
CHEMBL52564
SCHEMBL64885
UNII-23AU5FZB9C
HMDB02641
QSPL 150
R1101
(E)-Coumarinic Acid
DB01650
NSC32952
OR40640
(E)-o-Hydroxycinnamic acid
bmse000347
C01772
CCRIS 5834
Cinnamic acid, o-hydroxy-
ZINC895911
(E)-ortho-coumaric acid
AK112252
AK310579
BBL013048
DNC011169
LP059962
OR001908
SBB065726
ST097457
STK301745
(E)-2-hydroxycinnamic acid
3-(2-hydroxyphenyl)acrylic acid
CHEBI:18125
CHEBI:18176
WLN: QV1U1R BQ
AJ-24216
AN-46543
KB-86220
LS-54110
NSC 32952
NSC-32952
trans-3-(2-hydroxyphenyl)propenoic acid
ALBB-025832
BB_NC-2272
BDBM50146462
C-04438
CINNAMIC ACID,2-HYDROXY (TRANS)
MFCD00004379
ZX-AT016055
2-Hydroxycinnamic acid, predominantly trans, 97%
RTR-037283
TR-037283
AKOS003790794
I04-0024
BRN 1100900
FT-0612591
FT-0612592
3-(2-hydroxyphenyl)prop-2-enoate
2-Hydroxycinnamic acid, (E)-
583-17-5
614-60-8
F2191-0203
3-(2-Hydroxyphenyl)-2-propenoic acid
3-(2-hydroxyphenyl)prop-2-enoic acid
MCULE-5451854573
EINECS 210-386-4
(E)-3-(2-hydroxyphenyl)acrylic acid
(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
MolPort-001-641-053
(E)-3-(2-hydroxyphenyl)-acrylic acid
2-Propenoic acid, 3-(2-hydroxyphenyl)-
CINNAMIC ACID, o-HYDROXY-, (E)-
(E)-3-(2-HYDROXY-PHENYL)-ACRYLIC ACID
(E)-3-(2-Hydroxyphenyl)-2-propenoic acid
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid
(2E)-3-(2-Hydroxyphenyl)-2-propenoic acid
(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-
2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-
90E8F55A-AB69-4720-95AF-747C2DCA5471
2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)- (9CI)
IUPAC name(E)-3-(2-hydroxyphenyl)prop-2-enoic acid
SMILESC1=CC=C(C(=C1)C=CC(=O)O)O
InchiInChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
FormulaC9H8O3
PubChem ID637540
Molweight164.16
LogP1.83
Atoms20
Bonds20
H-bond Acceptor3
H-bond Donor2
Chemical Classificationphenylpropanoids carboxylic acids benzenoids alcohols alkenes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiInonotus ObliquusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiInonotus ObliquusnaHPLCYes


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Hydroxybenzenecarboxylic acid
parahydroxybenzoic acid
acidop-idrossibenzoico
Hydroxybenzoic acid
4-Hydroxybenzenecarboxylic acid
FJKROLUGYXJWQN-UHFFFAOYSA-N
4-Hydroxybenzoesaeure
4-Hydroxybenzoicacid
p-carboxyphenol
p-Oxybenzoesaure
p-Salicylicacid
para-Hydroxybenzoic acid
Acetysalicyclic acid impurity A
Acido p-idrossibenzoico
PHBA
Kyselina 4-hydroxybenzoova
p-Hydroxybenzoic acid
p-Salicylate
Paraben-acid
PHB
4-Carboxyphenol
p-hydroxy-Benzoate
para-salicylic acid
3pcc
3pch
4-Hydroxy-benzoesaeure
4-HYDROXYBENZOIC ACID
4-hydroxylbenzoic acid
benzoicacid,4-hydroxy
HYDROXYBENZOIC ACID, PARA
p-Salicyclic Acid
p-Salicylic acid
Para Hydroxy Benzoic Acid
4-hydroxy-benzoicaci
4-hyroxybenzoic acid
p-HBA
4-hydroxy-benzoate
p-hydroxy benzoic acid
p-hydroxy-Benzoic acid
AC1Q73EU
4-HBA
4-hydroxy benzoic acid
4-hydroxy-benzoic acid
4-Hydroxybenzoate, III
4-hydroxybenzoi c acid
4-hydroxyl benzoic acid
benzoicacid,4-hydroxy-
SCHEMBL4110
AC1L18K3
AC1Q1H26
Acido p-idrossibenzoico [Italian]
KSC173K8H
p-Oxybenzoesaure [German]
phenol derivative, 8
ACMC-209sel
Benzoic acid, p-hydroxy
LR-68
NSC4961
PubChem16819
BDBM26194
HMDB00500
JG8Z55Y12H
Kyselina 4-hydroxybenzoova [Czech]
WLN: QVR DQ
AC-008
AM87513
Benzoic acid, 4-hydroxy
BIDD:ER0706
CHEMBL441343
DB04242
NE10208
RP20404
bmse000092
bmse000583
C00156
CCRIS 8812
HSDB 7233
UNII-JG8Z55Y12H
ZINC332752
4-Hydroxybenzoic acid, pharmaceutical secondary standard; traceable to USP
AK106263
BBL011981
BC228180
Benzoic acid, p-hydroxy-
CS-D1180
DNC008509
DTXSID3026647
NSC 4961
NSC-4961
OR034017
OR182934
OR383012
SBB040549
STL138745
UNII-I3P9R8317T component FJKROLUGYXJWQN-UHFFFAOYSA-N
CHEBI:30763
DSSTox_CID_6647
4CN-0919
AB1002080
AJ-19561
AN-16204
ANW-41083
Benzoic acid, 4-hydroxy-
DSSTox_GSID_26647
KB-39154
LS-37525
SC-16333
ST2411467
TRA0058557
BB_NC-2308
DSSTox_RID_78173
MFCD00002547
4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)
AI3-01003
RTR-007731
ST50210584
AKOS000119033
I04-1478
I14-7358
J-660066
Salicylic acid Related Compound A, United States Pharmacopeia (USP) Reference Standard
W-100004
FT-0618695
99-96-7
4-Hydroxybenzoic acid, >=99%, FG
Tox21_202342
Tox21_303301
F2191-0237
Z1259273385
CAS-99-96-7
4-Hydroxybenzoic acid, ReagentPlus(R), >=99%
MCULE-1367764897
NCGC00166040-01
NCGC00166040-02
NCGC00257058-01
NCGC00259891-01
4-Hydroxybenzoic acid, ReagentPlus(R), 99%
EINECS 202-804-9
4-Hydroxybenzoic acid, 98% 250g
4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%
MolPort-000-871-606
44643-EP2281819A1
44643-EP2292619A1
44643-EP2298735A1
44643-EP2305659A1
44643-EP2311809A1
44643-EP2311818A1
AE-848/32195059
114-63-6 (mono-hydrochloride salt)
194587-EP2371808A1
BENZOIC-CARBOXY-13C ACID, 4-HYDROXY- (9CI)
16782-08-4 (mono-potassium salt)
4-Hydroxybenzoic acid, puriss., >=99.0% (T)
46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
IUPAC name4-hydroxybenzoic acid
SMILESC1=CC(=CC=C1C(=O)O)O
InchiInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FormulaC7H6O3
PubChem ID135
Molweight138.122
LogP1.33
Atoms16
Bonds16
H-bond Acceptor3
H-bond Donor2
Chemical Classificationcarboxylic acids benzenoids alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)
Soil Adsorption
Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (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
1.9X10-7 mm Hg at 25 deg C /Extrapolated/Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 4118 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4115 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4111 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 181719
MS-MS Spectrum 4114 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201353
MS-MS Spectrum 4117 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201351
MS-MS Spectrum 181720
MS-MS Spectrum 718 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4122 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201352
MS-MS Spectrum 4112 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 717 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4116 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179393
MS-MS Spectrum 716 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4124 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4113 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 179392
MS-MS Spectrum 181721
MS-MS Spectrum 4123 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179391
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiInonotus ObliquusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


3,4-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
protocatechuate
Protacatechuic Acid
protocatechuic acid
Protocatechuic acid polymer
Protocatechuic acid, primary pharmaceutical reference standard
Protocatehuic acid
YQUVCSBJEUQKSH-UHFFFAOYSA-N
beta-Resorcylate
b-Resorcylate
Oxidative polymer of protocatechuic acid
1ykp
4fht
AC1Q5TRL
Pyrocatechol-4-carboxylic Acid
3,4-Dihydroxybenzoicacid
Catechol-4-carboxylic Acid
3,4-dihydroxybenzoes
3,4-DIACETOXY-BENZOICACID
3,4-DIHYDROXYBENZOIC ACID
4,5-Dihydroxybenzoic acid
AC1L18F1
AC1Q732Z
KSC486M3D
ACMC-209scu
CHEMBL37537
cid_72
CP0105
SCHEMBL39435
36R5QJ8L4B
CTK3I6631
HMDB01856
N2466
ZINC13246
3,4-Dihydroxybenzoic acid, analytical standard
ACT07872
DB03946
NSC16631
Protocatechuic acid (M1)
Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard
RP21802
3, 4-Dihydroxybenzoic acid
3,4-Dihydroxy Benzoic Acid
3,4-dihydroxy-benzoic acid
3,4-Dihydroxybenzoate, VIII
bmse000328
C00230
CCRIS 6291
HMS2270A17
KUC104409N
UNII-36R5QJ8L4B
4-Carboxy-1,2-dihydroxybenzene
AC-9617
BBL012232
BT000176
CS-6092
DTXSID4021212
HY-N0294
LS-7685
OR021858
OR382759
SBB061371
STL163570
CHEBI:36062
D-3487
DSSTox_CID_1212
M-3133
3,4-dihydroxybenzoic acid (protocatechuic acid)
AB0008267
AB1002236
AJ-08357
AK-47644
ANW-41020
BR-47644
DSSTox_GSID_21212
KB-28323
NSC 16631
NSC-16631
SC-46684
ST2417248
TRA0078616
ACN-S002778
BB_NC-2256
BDBM50100861
DSSTox_RID_76012
MFCD00002509
AM20060767
CCG-207950
DB-021903
KB-234038
RTR-032902
ST50824448
TR-032902
AKOS000119632
I01-2896
BRN 1448841
FT-0600028
KSC-10-128
MLS000737807
SMR000528167
99-50-3
Benzoic acid, 3,4-dihydroxy-
Tox21_200167
CAS-99-50-3
MCULE-8964889860
NCGC00246757-01
NCGC00246757-02
NCGC00257721-01
EINECS 202-760-0
MolPort-000-881-444
3,4-Dihydroxybenzoic acid, 97% 25g
AE-562/40524392
Benzoic acid, 3,4-dihydroxy- (9CI)
3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
3,4-Dihydroxybenzoic acid, >=97.0% (T)
976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
IUPAC name3,4-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1C(=O)O)O)O
InchiInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID72
Molweight154.121
LogP1.02
Atoms17
Bonds17
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

Mass-Spectra

Compound Details

Synonymous names
Quercetin_sathishkumar
Quercetine
Sophoretin
Xanthaurine
Enicostemma Littorale Blume
Kvercetin
quercetin
Quercetin content
Quercetin hydrate
Quercetol
Quercitin
Quertine
REFJWTPEDVJJIY-UHFFFAOYSA-N
Ritacetin
Meletin
Quertin
Flavin meletin
Quer
QUE
Quercetin-Supplied by Selleck Chemicals
QUERCETIN:
4dfu
4mra
AC1NQWX8
CHEMBL50
3cf8
Quercetin - Sophoretin
9IKM0I5T1E
Kvercetin [Czech]
AC1Q795S
AC1Q795T
BDBM7460
Cyanidelonon 1522
Cyanidenolon 1522
GTPL5346
KSC497C4F
Natural Yellow 10
Quercetin, Sophoretin, Meletin, Quercetine
S295
UPCMLD-DP081
BRD9794
BS0155
CQ0011
GP9232
NSC9219
SCHEMBL19723
UNII-9IKM0I5T1E
CTK3J7142
HMDB05794
HMS501I07
N1841
nchembio.65-comp4
P0042
Q0025
S2391_Selleck
SGCUT00001
BIDD:ER0315
BIDD:PXR0007
CI Natural Yellow 10
DB04216
LP00999
LS-589
NSC57655
NSC58588
SCHEMBL219729
TNP00070
TNP00089
Tocris-1125
C00389
CCRIS 1639
HMS1362F09
HMS1792F09
HMS1923O19
HMS1990F09
HMS3263G19
HMS3267M12
HMS3649D04
HMS3656C15
HSDB 3529
K00029
KUC104418N
KUC107684N
nchembio.117-comp3
S00057
SPECTRUM1500672
AK106169
BBL005513
BRD-9794
BT000458
CS-3981
DAP001419
DR001218
DTXSID4021218
HE279180
HE279181
HE280298
HE320663
HE383988
LIM-5662
LNS-5662
NSC 9219
NSC-9219
NSC324608
SBB012521
ST024706
ST057237
STK365650
A-8821
BiomolKI_000062
CHEBI:16243
D011794
DSSTox_CID_1218
NCI-C60106
Q 0125
Spectrum_000124
ZINC3869685
4CN-0923
AC-19596
AJ-46321
AN-22768
ANW-73134
AX8030401
BSPBio_000433
BSPBio_001068
BSPBio_002243
CCG-40054
CI 75670
CID5280343
CJ-10980
DSSTox_GSID_21218
EBD2197934
HY-18085
KB-66753
KBioGR_000408
KBioGR_001293
KBioSS_000408
KBioSS_000584
Lopac-Q-0125
LS-69030
NUT0000107
SC-25667
STOCK1N-04222
3,4',5,7-Pentahydroxyflavone
3,7,3',4'-Pentahydroxyflavone
BiomolKI2_000068
DSSTox_RID_76017
LMPK12110004
Maybridge1_008992
MFCD00006828
MFCD03847906
NINDS_000485
Prestwick0_000507
Prestwick1_000507
Prestwick2_000507
Prestwick3_000507
SPBio_000217
SPBio_002354
Spectrum2_000059
Spectrum3_000642
Spectrum4_000807
Spectrum5_001389
ZINC03869685
AI3-26018
KB-221421
KSC-23-76
MixCom3_000183
NCIOpen2_007628
NCIOpen2_007882
RTX-012622
ST24039236
to_000078
ACon1_000560
AKOS000511724
BPBio1_000477
C.I. Natural red 1
DivK1c_000485
KBio1_000485
KBio2_000408
KBio2_000584
KBio2_002976
KBio2_003152
KBio2_005544
KBio2_005720
KBio3_000775
KBio3_000776
KBio3_001463
Lopac0_000999
MEGxp0_000381
Q-200333
T-Gelb bzw. grun 1
UPCMLD-DP081:001
Bio1_000369
Bio1_000858
Bio1_001347
Bio2_000374
Bio2_000854
BRN 0317313
C.I. Natural Yellow 10
C.I. natural yellow 13
EU-0100999
FT-0603318
FT-0655108
IDI1_000485
IDI1_002129
KSC-10-126
MLS006011766
SMP1_000252
SMR000112559
3',5,7-Tetrahydroxyflavan-3-ol
BAS 00649429
NCI60_042036
Tox21_202308
Tox21_300285
Tox21_500999
117-39-5
3,3',4,5,7-Pentahydroxyflavone
3,3',4',5,6-pentahydroxyflavone
3,3',4',5,7-Pentahydroxyflavone
3,5,7,3',4'-Pentahydroxyflavon
3,5,7,3',4'-Pentahydroxyflavone
C.I . natural yellow 10
C.I. 75670
7255-55-2
Flavone,3',4',5,7-pentahydroxy-
MCULE-2433372790
NCGC00015870-01
NCGC00015870-02
NCGC00015870-03
NCGC00015870-05
NCGC00015870-06
NCGC00015870-07
NCGC00015870-08
NCGC00015870-09
NCGC00015870-10
NCGC00015870-11
NCGC00015870-12
NCGC00015870-13
NCGC00015870-14
NCGC00015870-15
NCGC00015870-16
NCGC00015870-17
NCGC00015870-18
NCGC00015870-19
NCGC00015870-21
NCGC00015870-22
NCGC00015870-23
NCGC00015870-24
NCGC00025016-01
NCGC00025016-02
NCGC00025016-03
NCGC00025016-04
NCGC00025016-05
NCGC00025016-06
NCGC00025016-07
NCGC00025016-08
NCGC00168962-01
NCGC00168962-02
NCGC00168962-03
NCGC00168962-04
NCGC00254218-01
NCGC00259857-01
NCGC00261684-01
NChemBio.2007.10-comp11
Quercetin, >=95% (HPLC), solid
3',4',5,7-Tetrahydroxyflavan-3-ol
3',4',5,7-tetrahydroxyflavon-3-ol
CAS-117-39-5
EINECS 204-187-1
Quercetin; 3,3',4',5,7-Pentahydroxyflavone
3,4',5,5',7-pentahydroxy-Flavone
73123-10-1
74893-81-5
SR-01000076098
A1784/0075599
MolPort-001-740-557
C.I. Natural yellow 10 & 13
CU-01000012502-3
SR-01000076098-1
Flavone, 3,3',4',5,7-pentahydroxy-
Flavone, 3,4',5,5',7-pentahydroxy-
2- -3,5,7-trihydroxy-chromen-4-one
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate
WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ
5-18-05-00494 (Beilstein Handbook Reference)
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
BRD-K97399794-001-02-1
BRD-K97399794-001-07-0
BRD-K97399794-001-11-2
BRD-K97399794-335-03-1
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin, 6151-25-3
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
2-?(3,?4-?DIHYDROXYPHENYL)-?3,?5,?7-?TRIHYDROXY-?4H-?1-?BENZOPYRAN-?4-?ONE
2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
Quercetin|2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
49643640-FD4C-4B93-BD28-0D7C2021CC52
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
PHENOXY, 2-HYDROXY-5-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)
IUPAC name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InchiInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
FormulaC15H10O7
PubChem ID5280343
Molweight302.238
LogP2.16
Atoms32
Bonds34
H-bond Acceptor7
H-bond Donor5
Chemical Classificationflavonoids alcohols ethers heterocylic compounds benzenoids

mVOC Specific Details

Volatilization
The estimated pKas of 7.17, 8.26, 10.13, 12,30, and 13.11(1) indicate quercetin will partially exist 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). Volatilization of quercetin from moist soil surfaces is not expected to be an important fate process because it is an anion and anions do not volatilize(SRC). Quercetin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-14 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 2008. (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) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of quercetin is estimated as 460(SRC), using a water solubility of 60 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that quercetin is expected to have moderate mobility in soil. The estimated pKas of quercetin are 7.17, 8.26, 10.13, 12,30, and 13.11(4), indicating that this compound will partially exist in the anion form in the environment at neutral pH and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Seidell A; Solubilities of Organic Compounds. NY,NY: d. Van Norstrand Co., Inc. (1941) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 2008. (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
2.81X10-14 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Feb 13, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 2447 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 6071 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 201917
MS-MS Spectrum 180059
MS-MS Spectrum 6067 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6066 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6061 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 2445 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 180058
MS-MS Spectrum 182391
MS-MS Spectrum 2446 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182392
MS-MS Spectrum 6069 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6063 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6062 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 180057
MS-MS Spectrum 201920
MS-MS Spectrum 6064 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 201918
MS-MS Spectrum 6068 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6065 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 201919
MS-MS Spectrum 6070 - LC-ESI-ITTOF (LCMS-IT-TOF) Positive
MS-MS Spectrum 182393
MS-MS Spectrum 6072 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BlazeinaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiSparassis CrispanaHPLCYes


5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

Compound Details

Synonymous names
Resveratol
resveratrol
LUKBXSAWLPMMSZ-OWOJBTEDSA-
LUKBXSAWLPMMSZ-OWOJBTEDSA-N
trans-resveratrol
Resvida
Resveratrol-Supplied by Selleck Chemicals
Resveratrol, analytical standard
Resveratrol, synthetic
Resveratrol, natural
STL
3fts
4jaz
4qer
AC1L9HIC
resveratrol-3-sulfate
CHEMBL165
Resveratrol, trans-
SRT501
(E)-resveratrol
2l98
GTPL8741
Prestwick_619
Resveratrol, E-
Stilbene, 2f
ZINC6787
ARONIS24568
BIK9013
BS0159
CPD-83
GP2549
GP5884
Resveratrol, European Pharmacopoeia (EP) Reference Standard
SCHEMBL19425
BDBM23926
HMDB03747
N1848
PREVENTION 8 (RESVERATROL)
R0071
S1396_Selleck
SGCUT00007
3,4',5-Trihydroxystilbene
3,5,4'-Trihydroxystilbene
AC-727
ACT09778
AN-865
BBC/741
C14H12O3
CR-003
DB02709
LP01111
NC00349
OR46018
R5010_SIGMA
Resveratrol, certified reference material, TraceCERT(R)
RP17549
SRT 501
SRT-501
BCPP000091
C03582
CCRIS 8952
HMS1362H15
HMS1569F17
HMS1792H15
HMS1921N04
HMS1990H15
HMS2052I09
HMS2096F17
HMS2232A18
HMS3263O04
HMS3403H15
HMS3649A20
HSDB 7571
J10118
KUC104385N
N88795
nchembio.140-comp2
SPECTRUM1502223
trans-3,4',5-trihydroxystilbene
3,4',5-Stilbenetriol
34092_RIEDEL
ABP000376
BBL028252
BC202036
BT000308
CID445154
CS-1050
DCL000234
DNC001205
DR000471
DTXSID4031980
KS-5047
LS-2146
NSC327430
Opera_ID_586
OR187497
OR274296
RM-1812
SBB055452
ST057251
STL146386
SY014849
ZB000650
34092_FLUKA
A827984
C059514
CHEBI:27881
CHEBI:45713
nchembio.281-comp10
R 5010
trans-3,4′,5-Trihydroxystilbene
3,4',5-trihydroxy-stilbene
4CN-0696
AB0006623
AJ-08292
AK-39118
API0000480
AX8004672
BR-39118
BSPBio_000435
BSPBio_001114
BSPBio_003461
CC-34242
CCG-38874
CJ-00111
DSSTox_GSID_31980
HY-16561
KB-02515
Q369O8926L
SC-11924
ST2408097
TL8003323
3,4',5-Trihydroxy-trans-stilbene
3,5,4'-Trihydroxy-trans-stilbene
BB_NC-2570
DSSTox_CID_11980
DSSTox_RID_78898
LMPK13090005
MFCD00133799
Prestwick2_000508
Prestwick3_000508
Spectrum5_000552
ZINC00006787
ZX-AS004941
ZX-AT013797
cid_445154
NSC 327430
NSC-327430
REGID_for_CID_6240
Resveratrol, >=99% (HPLC)
to_000079
UNII-Q369O8926L
AKOS005720936
BPBio1_000479
I06-0437
Lopac0_001111
CPD000058206
EU-0101111
FT-0082623
FT-0603427
FT-0654236
IDI1_002152
KSC-10-164
MLS000069735
MLS001055357
MLS001076538
MLS001424228
MLS002207121
MLS002222231
SAM001246888
SMR000058206
trans-Stilbene-3,4',5-triol
(E)-5-(p-Hydroxystyryl)resorcinol
trans-3,4',5 - trihydroxystilbene
REGID_for_CID_445154
Tox21_110257
Tox21_201374
Tox21_303376
Tox21_501111
501-36-0
Resveratrol, Vetec(TM) reagent grade, 98%
MCULE-5678456463
NCGC00015894-02
NCGC00017352-05
NCGC00017352-06
NCGC00017352-07
NCGC00017352-08
NCGC00017352-09
NCGC00017352-10
NCGC00017352-11
NCGC00017352-12
NCGC00017352-13
NCGC00017352-14
NCGC00017352-15
NCGC00017352-16
NCGC00017352-17
NCGC00017352-18
NCGC00017352-19
NCGC00017352-24
NCGC00024003-00
NCGC00024003-04
NCGC00024003-05
NCGC00024003-06
NCGC00024003-07
NCGC00024003-08
NCGC00024003-09
NCGC00024003-10
NCGC00024003-11
NCGC00024003-12
NCGC00024003-13
NCGC00024003-14
NCGC00257465-01
NCGC00258925-01
NCGC00261796-01
AB00052942_31
AB00052942-29
CAS-501-36-0
31100-06-8
SDCCGMLS-0002998.P003
Tox21_110257_1
trans-1,2-(3,4',5-Trihydroxydiphenyl)ethylene
MolPort-002-499-801
CU-01000001503-3
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
(E)-5-(4-Hydroxystyryl)benzene-1,3-diol
5-[2-(4-hydroxyphenyl)vinyl]-1,3-benzenediol
(E)1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene
BRD-K25591257-001-01-2
BRD-K80738081-001-06-2
BRD-K80738081-001-09-6
BRD-K80738081-001-10-4
BRD-K80738081-001-23-7
Resveratrol|5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3,benzenediol
(E)-1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethene
(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol
(E)-5-[2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol
5-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3-benzenediol
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
(E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzendiol
5-[(E)-2-(4-Hydroxyphenyl)ethenyl]benzol-1,3-diol
5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzenediol
5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol
5[(E)-2-(4-Hydroxyphenyl)-vinyl]benzene 1,3-diol
5-((1E)-2-(4-Hydroxyphenyl)ethenyl)-1,3-benzenediol
5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol
5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
5-[(E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzoldiol
5-[(1E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol
1,3-Benzenediol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-
1,3-Benzenediol, 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-
1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethenyl)-, (E)-
533C1DA0-4104-42B5-9D32-9265F40857E4
3,4',5-Trihydroxy-trans-stilbene 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-1,3-benzenediol
trans-3,5,4'-Trihydroxystilbene3,4',5-Stilbenetrioltrans-Resveratrol(E)-5-(p-Hydroxystyryl)resorcinol(E)-5-(4-hydroxystyryl)benzene-1,3-diol
InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1
InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
IUPAC name5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESC1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
InchiInChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
FormulaC14H12O3
PubChem ID445154
Molweight228.247
LogP3.4
Atoms29
Bonds30
H-bond Acceptor3
H-bond Donor3
Chemical Classificationbenzenoids alcohols alkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for resveratrol is estimated as 1.4X10-16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that resveratrol is expected to be essentially nonvolatile from water surfaces(2). Resveratrol's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Resveratrol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.2X10-9 mm Hg(SRC), determined from a fragment constant method(1).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 11, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Solubility
In water, 3 mg/100 mL
Literature: Amri A et al; J Controlled Release 158: 182-193 (2012
Literature: #Soluble in organic solvents such as ethanol, DMSO and dimethyl formamide at approximately 65 mg/mL; solubility in PBS (phosphate buffered saline) at pH 7.2 is approximately 100 ug/mL
Literature: Cayman Chemical; Product Information trans-Resveratrol (CAS 510-36-0). Available from, as of Feb 11, 2014: https://www.caymanchem.com/pdfs/70675.pdf
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of resveratrol can be estimated to be 3.5X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that resveratrol is expected to be immobile in soil. Resveratrol has estimated pKa values of 8.99, 9.63 and 10.64(3) indicating that this compound will exist primarily in the neutral form in the environment with the anion form partially existing in alkaline soils and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).[(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 11, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Royal Soc Chem; ChemSpider. 5-
Literature: (E)-2-(4-Hydroxyphenyl)vinyl]-1,3-benzenediol. (501-36-0). Available from, Feb 11, 2014: http://www.chemspider.com/Search.aspx (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
1.24X10-9 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 11, 2014 http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiInonotus ObliquusnaHPLCYes
FungiSparassis CrispanaHPLCYes


4-hydroxy-3-methoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
Methylprotocatechuic aldehyde
methyl-Protocatechualdehyde
Methylprotcatechuic aldehyde
Vanillaldehyde
Vanillinum
MWOOGOJBHIARFG-UHFFFAOYSA-N
Oleoresin vanilla
vaniline
Vanilla oleoresin
Vanillic aldehyde
vanillin
Vanilline
Lioxin
Vanilin
Vanilla
m-Methoxy-p-hydroxybenzaldehyde
p-Hydroxy-m-methoxybenzaldehyde
Zimco
Nat.Vanillin
Protocatechualdehyde 3-methyl ether
Protocatechualdehyde, methyl-
Vanillin sodium salt
oleo-Resins vanilla
p-Vanillin
AC1L1AWT
ACMC-1BURM
oleo-Resins vanilla-bean
3-Methoxy-4-hydroxybenzaldehyde
4-hydroxy 3-methoxybenzaldehyde
4-Hydroxy-3-methoxybenzaldehyde
4-Hydroxy-5-methoxybenzaldehyde
4-Hydroxy-m-anisaldehyde
AC1Q46AX
AC1Q46AY
V55
SCHEMBL1213
Vanillin (natural)
GTPL6412
KSC174M1D
Vanillin [USAN]
2-Methoxy-4-formylphenol
3-methoxy-4-hydroxy benzaldehyde
3-methoxy-4-hydroxy benzoaldehyde
3-methoxy-4-hydroxy-benzaldehyde
4-Formyl-2-methoxyphenol
4-hydroxy-3-methoxy benzaldehyde
4-Hydroxy-3-methoxy-benzaldehyde
4-Hydroxy-3-methoxybenzaldehyde(Vanilline)
4-HYDROXY,3-METHOXY-BENZALDEHYDE
CHEMBL13883
Vanilla oleoresin (vanilla SPP)
Vanillin (NF)
Vanillin [NF]
CTK0H4611
HMDB12308
SGCUT00016
Vanillin, European Pharmacopoeia (EP) Reference Standard
BIDD:ER0330
LS-645
NSC15351
NSC48383
RP21590
4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin
A19444
bmse000343
bmse000597
bmse010006
C00755
CCRIS 2687
CHI530446X
D00091
HMS3651D20
HSDB 1027
Vanillin, pharmaceutical secondary standard; traceable to USP and PhEur
Vanillin, TraceCERT(R), certified reference material
Vanillin, United States Pharmacopeia (USP) Reference Standard
3-Methoxy-4-hydroxybenzaldehyde (vanillin)
4-hydroxy-3-methoxybenzaldehyde (vanillin)
BBL011956
BT000171
DNC006146
DTXSID0021969
LS-2459
MP-2189
NSC403658
OR025126
OR156068
OR208949
OR239517
SBB000108
ST052001
STK199262
CHEBI:18346
DSSTox_CID_1969
m-Anisaldehyde, 4-hydroxy-
Resins, oleo-, vanilla
UNII-CHI530446X
Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard
Vanillin-(methoxy-13C)
ZINC2567933
AB1002192
AC-10370
AJ-41510
AK-32997
AN-22843
ANW-17588
AT-15565
BP-10602
BR-32997
CJ-09814
DSSTox_GSID_21969
NSC 15351
NSC-15351
NSC-48383
SC-19021
ST2411457
Vanillin, tested according to Ph.Eur.
WLN: VHR DQ CO1
BB_NC-2264
BDBM50177405
DSSTox_RID_76433
MFCD00006942
Resins, oleo-, vanilla-bean
ZINC02567933
AI3-00093
AM20060497
Benzaldehyde, 4-hydroxy-3-methoxy-
DB-003805
KB-192660
NSC-403658
RTR-003490
to_000089
TR-003490
VANILLA, OLEORESIN (VANILLA SPP.)
AKOS000118929
I01-5977
Q-100102
BRN 0472792
FEMA No. 3107
FT-0618639
MLS002303069
SMR000156285
Vanillin melting point standard, pharmaceutical secondary standard; traceable to USP, Melting range approximately 82??C
Vanillin, ReagentPlus(R), 99%
NCI60_001085
Tox21_113534
Tox21_201925
Tox21_300352
vanillin (3-methoxy-4-hydroxy- benzaldehyde)
121-33-5
F2190-0587
Vanillin, >=97%, FCC, FG
Vanillin, 99% 100g
Vanillin, JIS special grade, >=98.0%
8014-42-4
MCULE-1294709490
NCGC00091645-01
NCGC00091645-02
NCGC00091645-03
NCGC00091645-04
NCGC00091645-05
NCGC00091645-07
NCGC00254468-01
NCGC00259474-01
Vanillin, Vetec(TM) reagent grade, 98%
CAS-121-33-5
EINECS 204-465-2
Vanillin, puriss., 99.5%
52447-63-9
Tox21_113534_1
Vanillin, natural, >=97%, FCC, FG
3450-EP2287158A1
3450-EP2295424A1
3450-EP2295426A1
3450-EP2295427A1
3450-EP2301934A1
3450-EP2311821A1
3450-EP2311824A1
3450-EP2316831A1
3450-EP2374783A1
3450-EP2377841A1
MolPort-000-165-443
4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)
AC-907/21098004
132287-EP2284157A1
132287-EP2295418A1
Unavailable - See ASDI_CatNo 500011369
4-08-00-01763 (Beilstein Handbook Reference)
Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)
InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H
IUPAC name4-hydroxy-3-methoxybenzaldehyde
SMILESCOC1=C(C=CC(=C1)C=O)O
InchiInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
FormulaC8H8O3
PubChem ID1183
Molweight152.149
LogP1.22
Atoms19
Bonds19
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationAldehydes carboxylic acids alcohols benzenoids ethers

mVOC Specific Details

Volatilization
The Henry's Law constant for vanillin for the neutral species is estimated as 2.1X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 1.18X10-4 mm Hg(1), and water solubility, 1.102X10+4 mg/L(2). This Henry's Law constant indicates that vanillin is expected to be essentially nonvolatile from water surfaces(3). Vanillin is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press p. 480 (2010) (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 vanillin can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that vanillin is expected to have very high mobility in soil. The pKa of vanillin is 7.4(3), indicating that this compound will partially 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(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 16, 2015: 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 Chem Data Ser No.23. New York, NY: Pergamon pp. 989 (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
1.18X10-4 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiInonotus ObliquusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiInonotus ObliquusnaHPLCYes