Results for:
Species: Flammulina velutipes

2-hydroxy-5-sulfobenzoic Acid;hydrate

Compound Details

Synonymous names
AC1LDCW9
5-Sulfosalicylic acid hydrate
7855AF
ACMC-20am1f
CTK4G5281
2-hydroxy-5-sulfobenzoic acid hydrate
SCHEMBL818713
C7H6O6S.H2O
HMS2289M10
AK260840
OR177683
CHEMBL1308853
5-Sulfosalicylic acid hydrate, 95%
DTXSID80349828
5-SULFOSALICYLIC ACID HYDRATE 95
TC-168234
J-017979
AKOS027288991
MLS000084589
ACM304851841
SMR000046135
304851-84-1
Benzoic acid,2-hydroxy-5-sulfo-, hydrate (1:1)
IUPAC name2-hydroxy-5-sulfobenzoic acid;hydrate
SMILESC1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O
InchiInChI=1S/C7H6O6S.H2O/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);1H2
FormulaC7H8O7S
PubChem ID665025
Molweight236.19
LogP1.16
Atoms23
Bonds22
H-bond Acceptor6
H-bond Donor3
Chemical Classification

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
Caffeic acid dehydrogenation homopolymer
QAIPRVGONGVQAS-DUXPYHPUSA-N
trans-Caffeate
caffeic acid
Caffeic acid polymer
trans-caffeic acid
AC1LENC9
Caffeic acid-Supplied by Selleck Chemicals
3,4-Dihydroxybenzeneacrylic acid
CHEMBL145
PubChem8262
U2S3A33KVM
3,4-Dihydroxycinnamic acid
AC1Q71G3
BDBM4375
GTPL5155
SCHEMBL23358
UNII-U2S3A33KVM
Caffeic acid, trans-
CCRIS 847
Cinnamic acid,4-dihydroxy-
HMDB03501
N1735
S2277_Selleck
ZINC58172
3,4-Dihydroxy-trans-cinnamate
3,4-Dihydroxycinnamate, XVII
3,4-Dihydroxycinnamic acid, predominantly trans
ARONIS023304
BIDD:ER0456
Caffeic acid, 1
DB01880
LP00208
NSC57197
RP17448
3,4-Dihydroxy-cinnamic acid
C01197
C01481
HMS2235G09
HMS3260J17
HMS3649O17
HSDB 7088
SPECTRUM1503987
3,4-Dihydroxy-trans-cinnamic acid
AC-8006
AK165587
AN-8427
BBL012113
BT000234
DNC000378
LP059999
LS-1204
NSC623438
OR021480
SBB006475
ST057529
STK397812
C 0625
CHEBI:16433
CHEBI:36281
M-2623
4CN-0995
AB0008394
AB1002167
AJ-09823
AK-88787
BP-30112
Caffeic acid, United States Pharmacopeia (USP) Reference Standard
CCG-38895
KB-48626
KB-69811
NSC 57197
NSC-57197
Opera_ID_1700
SC-03536
ST2404720
2-Propenoic acid,4-dihydroxyphenyl)-
ACN-S002765
BB_NC-2102
MFCD00004392
trans-Caffeic acid, certified reference material, TraceCERT(R)
AB00490047
ACN-035473
AI3-63211
cid_689043
NSC-623438
RTR-013891
TC-119661
TR-013891
3-(3,4-Dihydroxyphenyl)propenoic acid
AKOS000144463
I04-0025
(E)-3,4-dihydroxycinnamic acid
3-(3,4-dihydroxyphenyl)acrylic acid
EU-0100208
FT-0082321
FT-0614329
FT-0693125
MLS000069738
MLS001076493
MLS002207132
MLS002222302
MLS006011849
SMR000058214
SMR004703501
Cinnamic acid, 3,4-dihydroxy-
Tox21_500208
331-39-5
331-89-5
501-16-6
4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene
NCGC00017364-04
NCGC00017364-05
NCGC00017364-06
NCGC00017364-07
NCGC00017364-08
NCGC00017364-09
NCGC00017364-10
NCGC00017364-11
NCGC00017364-12
NCGC00017364-13
NCGC00022654-03
NCGC00022654-04
NCGC00022654-05
NCGC00022654-06
NCGC00022654-07
NCGC00022654-08
NCGC00022654-09
NCGC00260893-01
EINECS 206-361-2
71693-97-5
SDCCGMLS-0002982.P003
Caffeic acid, >=98.0% (HPLC)
3-(3,4-Dihydroxyphenyl)-2-propenoic acid
3-(3,4-dihydroxyphenyl)prop-2-enoic acid
3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer
MolPort-000-742-954
MolPort-006-717-538
(E)-3-(3,4-dihydroxyphenyl)acrylic acid
3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer
3-(3,4-Dihydroxy phenyl)-2-propenoic acid
(2E)-3-(3,4-dihydroxyphenyl)acrylic acid
Caffeic acid, purum, >=95.0% (HPLC)
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer
Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
BRD-K09900591-001-06-9
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)
Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige
2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-
8B3E4DA7-F3B0-4972-A315-2E387071737F
InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2
IUPAC name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESC1=CC(=C(C=C1C=CC(=O)O)O)O
InchiInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
FormulaC9H8O4
PubChem ID689043
Molweight180.159
LogP1.53
Atoms21
Bonds21
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids alkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for caffeic acid 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 caffeic acid is expected to be essentially nonvolatile from water surfaces(2). Caffeic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.5X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (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)
Soil Adsorption
The Koc of caffeic acid is estimated as 100(SRC), using a log Kow of 1.15(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that caffeic acid is expected to have high mobility in soil. The pKa of caffeic acid is 4.62(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res. Lab., Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) 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)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic Acid

Compound Details

Synonymous names
Chlorogenic?acid
Chlorogenicacid
Chlorogenate
caffeoylquinic acid
Hlorogenate
CWVRJTMFETXNAD-JUHZACGLSA-N
Heriguard
Caffetannic acid
CHLOROGENIC ACID
Hlorogenic acid
Chlorogenic acid, primary pharmaceutical reference standard
Hoodia Chinese Extract
trans-Chlorogenic acid
3-Caffeoylquinate
Caffeoyl quinic acid
Chlorogenic acid-Supplied by Selleck Chemicals
CP chlorogenic acid
3-Caffeoylquinic acid
5-Caffeoylquinic acid
Chlorogenic acid, Chiral
3-trans-Caffeoylquinic acid
AC1LX54Y
3-CQ
3-CQA
3-O-Caffeoylquinic acid
5-caffeoyl quinic acid
5-CQA
5-O-Caffeoylquinic acid
Prestwick_112
CC0158
PubChem13036
SCHEMBL19466
318ADP12RI
Chlorogenic acid [MI]
HMDB03164
S2280_Selleck
SPECTRUM210800
ACT03375
BIDD:ER0453
CC-919
CHEMBL284616
Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard
NSC70861
RL03176
bmse000387
C00852
CCRIS 1400
Chlorogenic acid (8CI)
Chlorogenic acid [WHO-DD]
HMS1569E16
HMS1923C11
HMS2096E16
HMS2235F03
HMS3649E06
J10338
UNII-318ADP12RI
AC-6032
BC202916
BT000578
Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard
CS-3766
HY-N0055
LS-1202
NSC407296
OR069689
OR177874
trans-5-O-caffeoyl-D-quinate
3-O-caffeoyl-D-quinic acid
CHEBI:16112
CHEBI:95271
K-7597
ZINC2138728
(+)-Chlorogenic acid
AJ-33519
AK-49688
BSPBio_000414
BSPBio_003353
CCG-38471
NSC 70861
NSC-70861
Quinic acid, 5-caffeoyl-
SC-13943
ST2419179
TL8001703
3-(3,4-Dihydroxycinnamoyl)quinate
ALBB-030169
BB_NC-1939
BDBM50327036
MFCD00003862
Prestwick2_000427
Prestwick3_000427
Spectrum5_000733
trans-Caffeic acid 5-o-D-quinate
Chlorogenic acid, >=95% (titration)
NSC 407296
NSC-407296
3-(3,4-Dihydroxycinnamoyl)quinic acid
ACon1_000581
AKOS015955866
BPBio1_000456
FT-0623666
MLS002153805
SMR000857273
I04-11738
327-97-9
MCULE-8135887819
NCGC00168941-01
NCGC00168941-02
NCGC00168941-03
EINECS 206-325-6
SDCCGMLS-0066467.P001
Quinic acid, 3-caffeoyl-, E-
202650-88-2
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Chlorogenic acid (constituent of st. john's wort) [DSC]
MolPort-001-740-212
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]
D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43
BRD-K47114202-001-06-2
3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
32CF6D13-8F08-485F-B79E-F8A6AC318E07
3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid
[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
IUPAC name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InchiInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
FormulaC16H18O9
PubChem ID1794427
Molweight354.311
LogP-0.27
Atoms43
Bonds44
H-bond Acceptor8
H-bond Donor6
Chemical Classificationcarboxylic acids alcohols benzenoids alkenes esters

mVOC Specific Details

MS-Links
MS-MS Spectrum 201858
MS-MS Spectrum 5860 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 5862 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 2210 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5853 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201860
MS-MS Spectrum 5850 - FD-B (Unknown) Positive
MS-MS Spectrum 201857
MS-MS Spectrum 5856 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 5859 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 5851 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 2211 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201863
MS-MS Spectrum 201865
MS-MS Spectrum 5852 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 5858 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 201859
MS-MS Spectrum 2209 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5861 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 5857 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 5854 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 5855 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201861
MS-MS Spectrum 201862
MS-MS Spectrum 201864

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


(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


3,4,5-trihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
GALLICACID
LNTHITQWFMADLM-UHFFFAOYSA-N
gallate
gallic acid for microelectronic industrial
Gallicum acidum
Kyselina gallova
GALOP
Gallic acid
GALLIC ACID ANHYDROUS
GDE
Gallic Acid Hydrate
Gallic acid polymer
Pyrogallol-5-carboxylic acid
Gallic acid tech.
Gallic acid, tech
3,5-Trihydroxybenzoic acid
AC1Q732X
AC1Q732Y
GTPL5549
KSC175M1R
Kyselina gallova [Czech]
ZINC1504
ACMC-20aku5
ARONIS23903
CG0029
Gallic Acid, F
SCHEMBL15012
CTK0H5618
G0011
HMDB05807
N1830
SPECTRUM210369
T7419
3,4,5-Trihydroxybenzoate
AC1L1934
BIDD:ER0374
CHEMBL288114
CPD-183
Gallic acid, tech.
Kyselina 3,4,5-trihydroxybenzoova
LS-870
NSC20103
NSC36997
RP23206
632XD903SP
bmse000389
C01424
CCRIS 5523
DSSTox_CID_650
Gallic acid [NF]
HMS1923K07
HMS2091A07
HSDB 2117
(?)-Gallic acid
AC-1206
BBL009937
BC200279
BT000209
CA007911
DNC007143
DTXSID0020650
EBD679760
Jsp002851
NSC674319
NSC755825
OR182652
PS-8710
SBB008781
ST083487
STK298718
3,4,5-Trihydroxybenzoic acid
CHEBI:30778
SpecPlus_000307
Spectrum_000342
UNII-632XD903SP
3,4,5-trihydroxy-Benzoate
4CN-0954
AB1002218
AJ-08037
AK-65266
AN-15162
BSPBio_001668
CCG-38670
DSSTox_GSID_20650
Gallic acid, certified reference material, TraceCERT(R)
KBioGR_002008
KBioSS_000822
NSC 20103
NSC-20103
NSC-36997
SC-46383
ST2404570
BB_SC-2795
BDBM50085536
Benzoic acid,4,5-trihydroxy-
DSSTox_RID_75711
MFCD00002510
SPBio_000617
Spectrum2_000399
Spectrum3_000254
Spectrum4_001544
Spectrum5_000108
WLN: QVR CQ DQ EQ
3,4,5-Trihydroxybenzoic acid, anhydrous
AI3-16412
NSC 674319
NSC-674319
NSC-755825
RTR-020762
TR-020762
3,4,5-trihydroxy-Benzoic acid
3,4,5-Trihydroxybenzoic acid;
AKOS000119625
DivK1c_006403
I14-9302
KBio1_001347
KBio2_000822
KBio2_003390
KBio2_005958
KBio3_001168
Oprea1_087792
Q-201146
3,4,5-Trihydroxybenzoate, X
BRN 2050274
FT-0655615
Z966690556
5-Carboxybenzene-1,2,3-triol
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Tox21_111089
Tox21_202515
138-57-8
149-91-7
F1908-0156
MCULE-1552954312
NCGC00091125-01
NCGC00091125-02
NCGC00091125-03
NCGC00091125-04
NCGC00091125-05
NCGC00091125-07
NCGC00260064-01
AB00052697_03
CAS-149-91-7
EINECS 205-749-9
Benzoic acid, 3,4,5-trihydroxy-
Pharmakon1600-00210369
SDCCGMLS-0066503.P001
SR-05000001537
Tox21_111089_1
Gallic acid, puriss., 98.0%
SBI-0052184.P002
MolPort-000-881-260
SR-05000001537-3
Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
3-10-00-02070 (Beilstein Handbook Reference)
Gallic acid, 97.5-102.5% (titration)
BRD-K77345217-001-01-9
78563C7D-0E2D-4766-A8EA-670A03C78FCF
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
IUPAC name3,4,5-trihydroxybenzoic acid
SMILESC1=C(C=C(C(=C1O)O)O)C(=O)O
InchiInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
FormulaC6H2(OH)3COOH
PubChem ID370
Molweight170.12
LogP0.72
Atoms18
Bonds18
H-bond Acceptor5
H-bond Donor4
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

Volatilization
The Henry's Law constant for gallic acid is estimated as 8.5X10-20 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that gallic acid will be essentially nonvolatile from water surfaces(2,SRC). Gallic acid's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected(SRC). Gallic acid is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 1.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (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)
Soil Adsorption
The Koc of gallic acid is estimated as approximately 57(SRC), using a measured log Kow of 0.70(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that gallic acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington, DC: American Chemical Society (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
MS-MS Spectrum 2455 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181976
MS-MS Spectrum 179640
MS-MS Spectrum 6089 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 2456 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201983
MS-MS Spectrum 6090 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201984
MS-MS Spectrum 179641
MS-MS Spectrum 6087 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 6088 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6091 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6086 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226367
MS-MS Spectrum 179642
MS-MS Spectrum 201985
MS-MS Spectrum 201981
MS-MS Spectrum 201982
MS-MS Spectrum 181974
MS-MS Spectrum 2454 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181975
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
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
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
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 OstreatusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusnaHPLCYes
FungiSparassis CrispanaHPLCYes


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


3,4-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


Benzene-1,2,3-triol

Mass-Spectra

Compound Details

Synonymous names
Benzenetriol
pyrogallol
Pyrogallol polymer
WQGWDDDVZFFDIG-UHFFFAOYSA-N
pyrogallic acid
Piral
Pyro
Pyrogallol, analytical standard
PYROP
fourrine PG
GMN
PYG
Pyrogallol;
Fouramine Brown AP
AC1L1AMQ
AC1Q7AKK
fouramine base ap
PYROGALLOL, ACS
Pyrogallol, ACS reagent
1,3-Trihydroxybenzen
1,3-Trihydroxybenzene
fourrine 85
2,3-Dihydroxyphenol
ACMC-1AG9D
SCHEMBL3532
1,3-Benzenetriol
K567
KSC226I6T
Pyrogallol [NF]
CP0116
NSC5035
Pyrogallol, 98%
01Y4A2QXY0
CTK1C6469
H0854
HSDB 794
P0570
CHEMBL307145
CI Oxidation Base 32
RP19671
STR08708
1,2,3-Trihydroxybenzen
1,2,3-trihydroxybenzene
A15863
C01108
CCRIS 1940
Pyrogallol [NF X]
Pyrogallol, Vetec(TM) reagent grade
UNII-01Y4A2QXY0
ZINC330141
BBL011607
BC202160
DNC011451
DTXSID6025983
LS-1870
NSC 5035
NSC-5035
OR034539
OR261576
SBB060422
STL163335
ZB010488
1,2,3-benzenetriol
Benzene,2,3-trihydroxy-
CHEBI:16164
DSSTox_CID_5983
WLN: QR BQ CQ
4CN-0755
AB1002307
AC-11384
AJ-19292
AK-72995
AN-24124
ANW-38873
BP-12538
BR-72995
CI 76515
DA-40956
DSSTox_GSID_25983
KB-09981
Pyrogallol, ACS reagent, >=99%
SC-26747
ST2412633
TL8005703
1,2,3-TRIHYDROXY-BENZENE
BB_SC-6919
BDBM50031472
DSSTox_RID_77980
MFCD00002192
ZINC00330141
AI3-00709
KB-204606
RTR-027566
ST51046603
TR-027566
1,2,3-Trihydroxybenzene, XIV
AKOS000120163
benzene-1,2,3-triol
I01-4451
Pyrogallol, >=98% (HPLC)
W-104009
BRN 0907431
C.I. Oxidation Base 32
FT-0606230
MLS001066376
Pyrogallol, p.a., ACS reagent
SMR000471842
87-66-1
Tox21_111143
Tox21_202373
1,2,3-Trihydroxybenzen [Czech]
F0001-2163
Pyrogallol, JIS special grade, >=99.0%
C.I. Oxidation Base 32
C.I. 76515
CAS-87-66-1
Pyrogallol, SAJ first grade, >=98.0%
Benzene, 1,2,3-trihydroxy-
MCULE-6282052463
NCGC00091507-01
NCGC00091507-02
NCGC00091507-03
NCGC00259922-01
EINECS 201-762-9
35296-77-6
6328-EP2292597A1
6328-EP2305685A1
6328-EP2305825A1
MolPort-001-786-773
Pyrogallol, purum, >=98.0% (HPLC)
AB-131/40221933
Pyrogallol, ACS, 99.0% min. 10g
4-06-00-07327 (Beilstein Handbook Reference)
2,2',2'-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
IUPAC namebenzene-1,2,3-triol
SMILESC1=CC(=C(C(=C1)O)O)O
InchiInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
FormulaC6H6O3
PubChem ID1057
Molweight126.111
LogP1.06
Atoms15
Bonds15
H-bond Acceptor3
H-bond Donor3
Chemical Classificationalcohols benzenoids

mVOC Specific Details

Volatilization
The Henry's Law constant for pyrogallic acid is estimated as 1.57X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 4.79X10-4 mm Hg(1), and water solubility, 5.07X10+5 mg/L(2). This Henry's Law constant indicates that the neutral species of pyrogallic acid is expected to be essentially nonvolatile from water surfaces(3). The pKa of pyrogallic acid is 9.01(4), indicating that this compound will partially exist in the anion form in the environment, and anions do not volatilize(SRC). Pyrogallic acid 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, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 260 (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) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of pyrogallic acid can be estimated to be 320(SRC). According to a classification scheme(2), this estimated Koc value suggests that pyrogallic acid is expected to have moderate mobility in soil. The pKa of pyrogallic acid is 9.01(3), indicating that this compound will partially exist in the anion form in the environment and anions 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. 4.0. Jan, 2009. Available from, as of April 12, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (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
4.79X10-4 mm Hg at 25 deg C /extrapolated/Yaws CL; Handbook of Vapor Pressure. Volume 2 - C5 to C7 Compounds. Gulf Publishing Co: Houston, TX (1994A)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus BlazeinaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
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