Results for:
Species: Sparassis crispa

(E)-3-(4-hydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
hydroxycinnamate
p-Hydroxyphenylacrylate
4-Hydroxyphenylpropenoate
Hydroxycinnamic acid
Naringeninic acid
NGSWKAQJJWESNS-ZZXKWVIFSA-N
p-Hydroxycinnamate
p-Hydroxyphenylacrylic acid
4-Hydroxycinnamicacid
p-Caumaric acid dehydrogenation homopolymer
trans-p-Hydroxycinnamate
4-Hydroxycinnamate
4'-Hydroxycinnamate
Coumaric Acid
p-Hydroxy-cinnamicacid
p-Hydroxycinnamic acid
Para coumarate
Para-Coumarate
AC1LCUFZ
4'-hydroxycinnamic acid
p-Cumarate
Para coumaric acid
Para-Coumaric acid
trans-4-hydroxycinnamate
trans-p-Hydroxycinnamic acid
4-Hydroxycinamic acid
4-Hydroxycinnamic acid
4qem
trans-p-coumarate
4-coumarate
4-Hydroxy cinnamate
p-coumaric acid
p-Cumaric acid
p-Hydroxy-cinnamic acid
P-HYDROXYL CINNAMIC ACID
trans-4-Hydroxycinnamic acid
trans-p-Coumarinic acid
4f8j
IBS9D1EU3J
p-Coumaric acid, primary pharmaceutical reference standard
p-Coumaric acid,trans
trans-p-Coumaric acid
4-Coumaric acid
E-4-Hydroxycinnamic Acid
p-Hydroxycinnamic acid, trans
trans-p-Cumaric Acid
4-hydroxy cinnamic acid
C9H8O3
PubChem8247
UNII-IBS9D1EU3J
AC1Q5T95
AC1Q71H0
BDBM4374
beta-[4-Hydroxyphenyl]acrylate
GTPL5787
trans-4-coumaric acid
trans-p-Coumaric acid, analytical standard
b-[4-Hydroxyphenyl]acrylate
CHEMBL66879
p-Coumaric acid, trans
PubChem24323
SCHEMBL39106
beta-(4-Hydroxyphenyl)acrylic acid
beta-[4-Hydroxyphenyl]acrylic acid
HMDB02035
N1817
ZINC39811
AN-287
AS03322
DB04066
LS30305
NSC59260
RP09062
RP17402
(E)-p-Hydroxycinnamic acid
3-(4-hydroxyphenyl)acrylate
b-[4-Hydroxyphenyl]acrylic acid
bmse000150
bmse000591
bmse010208
C00811
Cinnamic acid, p-hydroxy-
HMS1409E10
AK134594
BBL012226
COUMARIC ACID, TRANS-P-
DNC010454
DTXSID6064660
MP-2217
NSC674321
OR001906
OR335545
OR335546
SBB007613
ST093691
STL163567
(E)-4-hydroxycinnamic acid
3-(4-hydroxyphenyl)acrylic acid
CHEBI:32374
CHEBI:36090
p-hydroxycinnamic acid (M4)
(E)-p-Coumaric acid
4CN-0926
AC-10318
AJ-08911
AK-26304
AKOS BAR-2479
AX8022446
BCP9001042
BP-13278
BR-26304
KB-72564
LS-54111
LS-54112
NSC 59260
NSC-59260
SC-25929
SC-65982
ST2402517
TL8005115
ATTERCOP-CHM AT113965
BB_NC-2249
MFCD00004399
RARECHEM BK HW 0163
ZX-AT011614
AM20050138
NSC 674321
NSC-674321
RTR-017943
RTR-023948
ST24022578
TC-164240
TIMTEC-BB SBB007613
TR-017943
TR-023948
.beta.-[4-Hydroxyphenyl]acrylic acid
AKOS 221-47
AKOS000120685
I01-9546
I01-9648
I04-0102
Q-100560
W-104438
BRN 2207381
BRN 2207383
FT-0618278
FT-0623944
FT-0649249
FT-0650655
MLS001066419
SMR000112201
LABOTEST-BB LT00452637
LABOTEST-BB LT03329617
3-(4-Hydroxyphenyl)-2-propenoate
501-98-4
F2191-0188
3-(4-Hydroxyphenyl)-2-propenoic acid
3-(4-hydroxyphenyl)prop-2-enoic acid
4-coumaric acid, (E)-isomer
4501-31-9
7400-08-0
Cinnamic acid, 4-hydroxy-, trans-
NCGC00246974-01
EINECS 231-000-0
(E)-3-(4-Hydroxyphenyl)acrylic acid
50940-26-6
OTAVA-BB 7020400347
(2E)-3-(4-hydroxyphenyl)acrylic acid
MolPort-000-860-894
MolPort-004-288-351
p-Coumaric acid, >=98.0% (HPLC)
2-Propenoic acid, 3-(4-hydroxyphenyl)-
AE-562/40414679
Cinnamic acid, p-hydroxy-, (E)-
(E)-3-(4-HYDROXY-PHENYL)-ACRYLIC ACID
2-Propenoic acid, 3-(4-hydroxyphenyl)-, homopolymer
(E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(E)-3-[4-hydroxyphenyl]-2-propenoic acid
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid #
0-10-00-00297 (Beilstein Handbook Reference)
4-10-00-01005 (Beilstein Handbook Reference)
0C1BFF2D-2CF7-4FC1-9F76-3268C2C7F783
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-
2-propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)- (9CI)
InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3
IUPAC name(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESC1=CC(=CC=C1C=CC(=O)O)O
InchiInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
FormulaC9H8O3
PubChem ID637542
Molweight164.16
LogP1.83
Atoms20
Bonds20
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationBenzenoids Alcohols Ketones Alkenes carboxylic acids phenylpropanoids

mVOC Specific Details

MS-Links
MS-MS Spectrum 6490 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6489 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179818
MS-MS Spectrum 6487 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6485 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226625
MS-MS Spectrum 179819
MS-MS Spectrum 6492 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6495 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Negative
MS-MS Spectrum 179817
MS-MS Spectrum 182152
MS-MS Spectrum 226626
MS-MS Spectrum 6488 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 6486 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 182151
MS-MS Spectrum 182153
MS-MS Spectrum 6493 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6494 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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 Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma ApplanatumnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Benzenecarboxylate
Carboxypolystyrene
Benzenemethanoate
Benzeneformate
Carboxybenzene
benzenecarboxylic acid
Benzenemethanoic acid
Benzoesaeure
phenylcarboxy
Phenylcarboxylic acid
Phenylformate
Benzenemethonic acid
Benzoicacid
Benzeneformic acid
Diacylate
Dracylate
Kyselina benzoova
phenylformic acid
Retardex
Tennplas
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Acide benzoique
Aromatic carboxylic acid
Benzoesaeure GK
Benzoesaeure GV
Acido benzoico
Aromatic acid
Benzoic acid,medicinal
Diacylic acid
Dracylic acid
Oracylic acid
Phenyl carboxylic acid
ScavengePore™ benzoic acid
benzoic acid
Benzoic acid Natural
BOX
Natural Benzoic Acid
Retarded BA
Retarder BA
Retarder BAX
Salvo liquid
Salvo powder
Solvo powder
Unisept BZA
Flowers of benjamin
Flowers of benzoin
phenyl formic acid
Sodium benzoic acid
Tenn-Plas
1gyx
1kqb
Benzoic Acid USP
Benzoic acid, analytical standard
MP Benzoic acid
8SKN0B0MIM
Benzoesaeure [German]
CHEMBL541
Salvo, liquid
Solvo, powder
AC1L18SV
AC1Q73KP
Benzoic acid, meets USP testing specifications
BENZOIC ACID, ACS
Benzoic acid, ammonium salt
Benzoic acid, tech
C7H6O2
HA 1
NSC149
SCHEMBL1378
UNII-8SKN0B0MIM
WLN: QVR
Acide benzoique [French]
Acido benzoico [Italian]
E210
K073
KSC352Q8R
Kyselina benzoova [Czech]
ZINC1011
ACMC-1BI02
ARONIS27062
Benzoate (VAN)
Benzoic acid (natural)
Benzoic acid / Benzoate
NSC7918
B0062
B2635
BENZOIC ACID- D5
Benzoic acid, pharmaceutical secondary standard; traceable to USP
CTK2F2888
HMDB01870
HSDB 704
AS04617
Benzoic acid, tech.
BIDD:ER0597
DB03793
LS-280
LS41489
NE10192
NSC 149
NSC-149
RL04514
SAMPL4, O1
BDBM197302
Benzoic acid (TN)
BENZOIC ACID,99%,EXTRA PURE
bmse000300
C00180
C00539
CCRIS 1893
D00038
DSSTox_CID_143
E 210
HMS2092F18
HMS2267D03
HMS3652B03
AK109354
Benzoic acid [USAN:JAN]
Benzoic acid, European Pharmacopoeia (EP) Reference Standard
BS-3752
BT000118
DTXSID6020143
NSC758203
OR033950
OR320218
OR321743
SBB040515
STK301730
A835250
Benzoic acid [USP:JAN]
CHEBI:30746
PHENYL, 4-CARBOXY-
4CN-0999
AB1002068
AI3-0310
AJ-07949
AN-22195
AN-23749
ANW-35104
ANW-44013
Benzoic acid, United States Pharmacopeia (USP) Reference Standard
BP-30148
DSSTox_GSID_20143
KB-75310
SC-46861
TRA0015745
TRA0068106
Caswell No. 081
DSSTox_RID_75396
MFCD00002398
MFCD03456189
AI3-03710
Benzoic acid, purified by sublimation, >=99%
CCG-213088
DB-029471
HA 1 (acid)
NSC-758203
RT-004576
RTR-032704
ST24030107
ST45061539
TR-035735
AKOS000119619
Benzoic acid (JP17/USP)
Benzoic acid, AR, >=99%
Benzoic acid, LR, >=99%
Benzoic acid, tested according to Ph.Eur.
EPA Pesticide Chemical Code 009101
Epitope ID:139965
I01-1943
Z57127480
Benzoic acid, Standard for quantitative NMR, TraceCERT(R)
FEMA No. 2131
FT-0622705
MLS002415717
SMR001252220
65-85-0
Tox21_202403
Tox21_300180
Benzoic acid, ReagentPlus(R), 99%
F2191-0092
CAS-65-85-0
Melting point standard 121-123C, analytical standard
8013-63-6
Benzoic acid (7CI,8CI,9CI)
Benzoic acid, ACS reagent, >=99.5%
MCULE-4467353796
NCGC00091886-01
NCGC00091886-02
NCGC00091886-03
NCGC00254112-01
NCGC00259952-01
AB00949635_05
AB00949635_06
EINECS 200-618-2
Benzoic acid, 99% 250g
Benzoic acid, SAJ special grade, >=99.5%
Pharmakon1600-01503001
606-EP2269610A2
606-EP2269988A2
606-EP2270002A1
606-EP2270006A1
606-EP2270008A1
606-EP2270009A1
606-EP2270010A1
606-EP2270011A1
606-EP2270114A1
606-EP2272822A1
606-EP2272827A1
606-EP2272848A1
606-EP2274983A1
606-EP2275105A1
606-EP2275401A1
606-EP2275413A1
606-EP2277507A1
606-EP2277848A1
606-EP2277867A2
606-EP2277870A1
606-EP2277879A1
606-EP2277881A1
606-EP2280003A2
606-EP2280010A2
606-EP2281559A1
606-EP2281563A1
606-EP2281812A1
606-EP2281819A1
606-EP2281823A2
606-EP2284146A2
606-EP2284147A2
606-EP2284149A1
606-EP2284160A1
606-EP2284165A1
606-EP2284169A1
606-EP2284178A2
606-EP2284179A2
606-EP2286795A1
606-EP2287153A1
606-EP2287156A1
606-EP2287161A1
606-EP2287162A1
606-EP2287165A2
606-EP2287166A2
606-EP2289510A1
606-EP2289876A1
606-EP2289883A1
606-EP2289890A1
606-EP2292592A1
606-EP2292597A1
606-EP2292617A1
606-EP2292619A1
606-EP2292620A2
606-EP2292621A1
606-EP2292624A1
606-EP2295401A2
606-EP2295402A2
606-EP2295416A2
606-EP2295418A1
606-EP2295424A1
606-EP2295426A1
606-EP2295427A1
606-EP2295429A1
606-EP2295433A2
606-EP2295438A1
606-EP2295550A2
606-EP2298734A2
606-EP2298735A1
606-EP2298742A1
606-EP2298744A2
606-EP2298748A2
606-EP2298755A1
606-EP2298758A1
606-EP2298759A1
606-EP2298772A1
606-EP2298776A1
606-EP2298783A1
606-EP2301536A1
606-EP2301538A1
606-EP2301911A1
606-EP2301924A1
606-EP2301925A1
606-EP2301929A1
606-EP2301931A1
606-EP2301935A1
606-EP2301937A1
606-EP2301939A1
606-EP2301940A1
606-EP2305250A1
606-EP2305257A1
606-EP2305646A1
606-EP2305651A1
606-EP2305659A1
606-EP2305662A1
606-EP2305664A1
606-EP2305668A1
606-EP2305669A1
606-EP2305672A1
606-EP2305674A1
606-EP2305675A1
606-EP2305679A1
606-EP2305687A1
606-EP2308833A2
606-EP2308839A1
606-EP2308848A1
606-EP2308851A1
606-EP2308854A1
606-EP2308857A1
606-EP2308858A1
606-EP2308861A1
606-EP2308865A1
606-EP2308873A1
606-EP2308875A1
606-EP2308877A1
606-EP2311455A1
606-EP2311801A1
606-EP2311802A1
606-EP2311803A1
606-EP2311807A1
606-EP2311809A1
606-EP2311810A1
606-EP2311811A1
606-EP2311815A1
606-EP2311816A1
606-EP2311817A1
606-EP2311818A1
606-EP2311831A1
606-EP2311842A2
606-EP2314295A1
606-EP2314579A1
606-EP2314584A1
606-EP2314588A1
606-EP2314593A1
606-EP2316457A1
606-EP2316458A1
606-EP2316459A1
606-EP2316825A1
606-EP2316826A1
606-EP2316827A1
606-EP2316828A1
606-EP2316836A1
606-EP2371814A1
606-EP2371831A1
606-EP2372017A1
606-EP2374788A1
606-EP2377845A1
Benzoic acid, SAJ first grade, >=99.5%
Benzoic acid, Vetec(TM) reagent grade, 98%
SR-05000001919
117500-35-3
331473-08-6
SBI-0206720.P001
MolPort-000-871-563
Benzoic acid, >=99.5%, FCC, FG
S4161,65-85-0
Benzoic acid, p.a., 99.5%
SR-05000001919-1
Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard
S4162,121-54-0
Benzoic acid, natural, >=99.5%, FCC, FG
Benzoic acid on polystyrene, 1.6-2.1 mmol/g
Benzoic acid, for calorimetrical determination (approx. 26460 J/g)
Benzoic acid, USP, 99.5-100.5%
0BE368DC-6DE6-4927-AECF-E4BB2968A4A0
Benzoic acid, puriss. p.a., ACS reagent, 99.9%
Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester
Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%
Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)
ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked
Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked
Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
IUPAC namebenzoic acid
SMILESC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
FormulaC7H6O2
PubChem ID243
Molweight122.123
LogP1.63
Atoms15
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids benzenoids

mVOC Specific Details

Volatilization
A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)
Soil Adsorption
Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)
Vapor Pressure
PressureReference
7.0X10-4 mm Hg at 25 deg CMcEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
MS-Links
MS-MS Spectrum 1757 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5517 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1756 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5514 - EI-B (HITACHI RMU-7) Positive
MS-MS Spectrum 180881
MS-MS Spectrum 178562
MS-MS Spectrum 5521 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 180880
MS-MS Spectrum 1758 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5516 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 5515 - EI-B (HITACHI RMU-6E) Positive
MS-MS Spectrum 180879
MS-MS Spectrum 5519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178561
MS-MS Spectrum 5518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178560
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2019
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2032
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


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


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


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


5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Mass-Spectra

Compound Details

Synonymous names
naringenin
Naringenine
naringetol
salipurpol
FTVWIRXFELQLPI-UHFFFAOYSA-N
NARIGENIN
Narngenn
Salipurol
rac Naringenin
AC1L1ACN
AC1Q6KJD
4',7-Trihydroxyflavanone
naringenin-7-sulfate
K702
Naringenin (NAR)
pelargidanon 1602
Prestwick_531
( inverted exclamation markA)-Naringenin
(S)-Naringenin
BN0800
CHEMBL32571
CN0031
Naringenin, 90%
SCHEMBL20571
4',5,7-Trihydroxyflavanone
5,7,4'-Trihydroxyflavanone
BDBM19461
CTK7J9188
N0072
NSC11855
NSC34875
RL05877
(R,S)-Naringenin
CCRIS 8135
HMS1569M14
HMS2096M14
HMS2231O18
HMS3352B08
HMS3373N07
HMS3656G15
S00279
(-)-Naringenin
AK122638
DR000876
Flavanone,5,7-trihydroxy-
HE279447
KS-5142
LS-5089
Opera_ID_106
SBB006461
SCHEMBL1934259
ST057236
CHEBI:50202
M-7677
4 ,5,7-Trihydroxyflavanone
4CN-0924
AB1003941
AB1009825
AC-20273
AN-45184
ANW-43843
AX8246816
BE 14348A
BE-14348A
BSPBio_000572
DTXSID50274239
LS-39547
NSC 11855
NSC 34875
NSC-11855
NSC-34875
SC-18078
ST2418556
Prestwick0_000466
Prestwick1_000466
Prestwick2_000466
Prestwick3_000466
SPBio_002511
ZX-AT026530
KB-187979
KB-196356
TR-017609
TR-037462
ACon1_000582
AKOS015895052
BPBio1_000630
I06-0445
I06-0536
J-523457
MEGxp0_000358
Oprea1_194140
Q-100521
4CH-012369
FT-0082287
FT-0630981
MLS000028739
MLS000738094
MLS001146907
SMP1_000060
SMR000059039
(+/-)-Naringenin
480-41-1
Flavanone, 4',5,7-trihydroxy-
(+/-)-Naringenin, analytical standard
MCULE-5489217450
Naringenin, natural (US), 98%
NCGC00017346-02
NCGC00017346-03
NCGC00017346-04
NCGC00095963-01
NCGC00095963-02
NCGC00095963-03
EINECS 207-550-2
EINECS 266-769-1
67604-48-2
93602-28-9
MolPort-000-861-091
AE-848/32605045
(+/-)-Naringenin, >=95%
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
(+/-)-5,7,4'-Trihydroxyflavanone
5,7-Dihydroxy-2-(4-hydroxy-phenyl)-chroman-4-one
(+/-)-Naringenin, ~95% (HPCE)
BRD-A94669766-001-02-6
BRD-A94669766-001-04-2
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
2S,?3-?DIHYDRO-?5,?7-?DIHYDROXY-?2-?(4-?HYDROXYPHENYL)-?4H-?1-?BENZOPYRAN-?4-?ONE
5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-
( )-Naringenin; 4?,5,7-Trihydroxyflavanone; H-1-benzopyran-4-one
2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
EC19096C-4404-4A16-9BF9-92F9F358E005
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-
4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-
5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, (S)- #
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (S)-
( inverted exclamation markA)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 4 inverted exclamation marka,5,7-Trihydroxyflavanone
IUPAC name5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
InchiInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
FormulaC15H12O5
PubChem ID932
Molweight272.256
LogP2.84
Atoms32
Bonds34
H-bond Acceptor5
H-bond Donor3
Chemical ClassificationFlavonoides alcohols benzenoids ethers

mVOC Specific Details


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


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


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


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-3,5-dimethoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Syringlicacid
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
DIMETHOXY BENZOIC ACID
SYRINGIC ACID
Cedar acid
AC1L1VUN
Syringic acid, analytical standard
AC1Q47JQ
ACMC-1AWI4
CHEMBL1414
PubChem2673
KSC269I1L
CS0044
NSC2129
SCHEMBL42751
CTK1G9415
G0014
HMDB02085
N2297
3 pound not5-DIMETHOXY-4-HYDROXYBENZOICACID
AS02533
RP25598
Syringic acid, >=95%
3,5-Dimethoxy-4-hydroxybenzoate
3,5-DIMETHOXY-BENZOIC ACID HYDRAZIDE
bmse000607
bmse010206
C10833
ZINC156386
3,5-Dimethyl-4-hydroxybenzoate
AC-7975
AK162483
AN-8458
BBL012974
BT000269
DNC010452
DTXSID0060191
NSC 2129
NSC-2129
OR003883
OR156056
OR313743
PS-8244
SBB041081
ST098737
STL163855
SY005479
CHEBI:68329
K-9639
SpecPlus_000485
3,5-Dimethoxy-4-hydroxybenzoic acid
3,5-Dimethoxy-4-hydroxybenzyl acid
4-Hydroxy-3,5-dimethoxybenzoic acid
AB1002377
ANW-31620
BSPBio_003312
E390O181H5
Gallic acid 3,5-dimethyl ether
KB-70221
LS-37555
SC-05090
TL8003486
TRA0015557
BB_NC-2236
BDBM50187132
MFCD00002552
RARECHEM AL BE 0102
Spectrum3_001866
Spectrum5_000963
AI3-24376
CCG-214218
DB-022071
RTR-018778
ST24043782
TIMTEC-BB SBB017745
TIMTEC-BB SBB041081
TR-018778
UNII-E390O181H5
AKOS000269664
DivK1c_006581
I01-1221
KBio1_001525
KBio3_002814
Q-100604
3,5-dimethoxy-4-hydroxy-benzoic acid
4-Hydroxy-3,5-dimethoxy-benzoic acid
BRN 2115262
FT-0632317
LABOTEST-BB LT00454715
LABOTEST-BB LT03329070
OTAVA-BB 1785353
530-57-4
Z1816507477
AKOS BBS-00004652
MCULE-6314465100
NCGC00178148-01
EINECS 208-486-8
PHENOXY, 4-CARBOXY-2,6-DIMETHOXY-
Syringic acid; 4-Hydroxy-3,5-dimethoxy-benzoic acid
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
MolPort-000-555-503
4-10-00-01995 (Beilstein Handbook Reference)
BRD-K51980294-001-01-9
64887-60-1 (copper(+2)[1:1] salt)
InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12
IUPAC name4-hydroxy-3,5-dimethoxybenzoic acid
SMILESCOC1=CC(=CC(=C1O)OC)C(=O)O
InchiInChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
FormulaC9H10O5
PubChem ID10742
Molweight198.174
LogP1.01
Atoms24
Bonds24
H-bond Acceptor5
H-bond Donor2
Chemical Classificationcarboxylic acids ethers alcohols benzenoids

mVOC Specific Details

MS-Links
MS-MS Spectrum 5706 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179962
MS-MS Spectrum 182295
MS-MS Spectrum 5707 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 239547
MS-MS Spectrum 201838
MS-MS Spectrum 179963
MS-MS Spectrum 5705 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182297
MS-MS Spectrum 201839
MS-MS Spectrum 5703 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179961
MS-MS Spectrum 1990 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182296
MS-MS Spectrum 1991 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1992 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5704 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BlazeinaHPLCYes
FungiSparassis CrispanaHPLCYes


4-hydroxy-3-methoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Vanillate
WKOLLVMJNQIZCI-UHFFFAOYSA-N
Acide vanillique
Vanillic acid
p-Vanillate
VA
Vanilic acid
VNL
p-Vanillic acid
Protocatechuic acid 3-methyl ester
3-Methoxy-4-hydroxybenzoate
4-Hydroxy-3-methoxybenzoate
ACMC-1BPT2
GM8Q3JM2Y8
AC1L1R24
AC1Q46A9
KSC178S8B
4-hydroxy-m-Anisate
4-hydroxyl-3-methoxybenzoic acid
NSC3987
PubChem19485
SCHEMBL26179
UNII-GM8Q3JM2Y8
3-Methoxy-4-hydroxybenzoic acid
4-HYDROXY-3-METHOXYBENZOIC ACID
4-hydroxy-3methoxy benzoic acid
CTK0H8980
HMDB00484
Protocatechuic acid, 3-methyl ester
4-hydroxy-3-methoxy-Benzoate
4-hydroxy-m-Anisic acid
CHEMBL120568
RP23070
RP23071
STR02334
bmse000486
bmse000614
bmse010205
C06672
HMS2197E16
VA (VAN)
Vanillic acid, 97%
ZINC338275
BBL011982
BT000206
DR000191
DTXSID6059522
MP-2220
NSC 3987
NSC-3987
NSC674322
SBB008280
ST086485
STL163472
TL806364
4-hydroxy-3-methoxy benzoic acid
4-hydroxy-3-methoxy-Benzoic acid
CHEBI:30816
Vanillic acid (M2)
Vanillic acid, certified reference material, TraceCERT(R)
4CN-1579
AB1002076
AC-11841
AJ-19901
AK-32998
AN-43385
ANW-17590
BP-13246
BR-32998
KB-62227
SC-15609
ST2411458
TRA0086378
WLN: QVR DQ CO1
BB_NC-2254
BDBM50337364
MFCD00002551
AI3-19542
AM20050239
DB-003804
KB-242290
LS-161394
NSC 674322
NSC-674322
RTR-003492
TR-003492
AKOS000113195
Q-201921
S01-0566
Vanillic acid, >=97%, FG
BRN 2208364
FT-0650155
m-Anisic acid, 4-hydroxy-
MLS000574833
SMR000156289
121-34-6
Benzoic acid, 4-hydroxy-3-methoxy-
Z1741973874
Vanillic acid, 98% 25g
MCULE-2667517874
NCGC00247610-01
EINECS 204-466-8
Vanillic acid, Vetec(TM) reagent grade, 97%
MolPort-000-871-610
Vanillic acid, purum, >=97.0% (HPLC)
198598-EP2277877A1
3E9555E5-85F5-4FCE-A429-5182E959C6A3
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11
IUPAC name4-hydroxy-3-methoxybenzoic acid
SMILESCOC1=C(C=CC(=C1)C(=O)O)O
InchiInChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
FormulaC8H8O4
PubChem ID8468
Molweight168.148
LogP1.17
Atoms20
Bonds20
H-bond Acceptor4
H-bond Donor2
Chemical Classificationcarboxylic acids alcohols benzenoids ethers

mVOC Specific Details

MS-Links
MS-MS Spectrum 181257
MS-MS Spectrum 201349
MS-MS Spectrum 178934
MS-MS Spectrum 703 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201344
MS-MS Spectrum 4104 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181258
MS-MS Spectrum 701 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201346
MS-MS Spectrum 201348
MS-MS Spectrum 201343
MS-MS Spectrum 4105 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201350
MS-MS Spectrum 702 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 178932
MS-MS Spectrum 4103 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178933
MS-MS Spectrum 181259
MS-MS Spectrum 201347
MS-MS Spectrum 4102 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4100 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4101 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201345
1D-NMR-Links

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


3,4-dimethoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Dimethylprotocatechuic acid
DAUAQNGYDSHRET-UHFFFAOYSA-N
Veratrumenoic acid
Protocatechuic Acid Dimethyl Ether
Veratrylic acid
VERATRIC ACID
TWO
AC1Q4FEP
3,4-Dimethoxybenzoicacid
3,4-Dimethylprotocatechuic acid
3,4-dimethoxybenzoes
AC1Q46MI
3,4 dimethoxybenzoic acid
3,4-Dimethoxybenzoic acid
3,4-dimethoxybenzoic-acid
3,4dimethoxy benzoic acid
AC1L1O21
KSC489M8H
VERATRIC ACID(P)
ACMC-1CA67
CD0096
NSC7721
PubChem13788
1YY04E7RR4
CTK3I9683
D0631
SPECTRUM212140
T8296
CHEMBL118903
RP24315
SCHEMBL114848
3,4-Dimethoxy benzoic acid
3,4-Dimethoxy-benzoic acid
bmse010207
UNII-1YY04E7RR4
ZINC392017
BBL025942
BS-3989
BT000242
DTXSID6059077
NSC 7721
NSC-7721
OR025715
OR377316
SBB040520
STK397279
3,4-Dimethoxybenzoic acid; Veratric acid
Spectrum_000512
3,4-bis(methyloxy)benzoic acid
AB1002355
AC-10246
AJ-21207
AK-45550
AN-24252
ANW-13645
BSPBio_003267
CCG-39276
KB-28352
KBioGR_002164
KBioSS_000992
LS-37122
ST2410268
TL8000030
TRA0004863
ACN-S002779
BDBM50336487
CHEBI:296881
MFCD00002500
SPBio_001124
Spectrum2_001082
Spectrum3_001774
Spectrum4_001582
Spectrum5_000264
RTR-038447
ST45103469
TR-038447
3,4-Dimethoxybenzoic acid (Veratric acid)
AKOS000119433
Epitope ID:119695
I01-0178
KBio2_000992
KBio2_003560
KBio2_006128
KBio3_002768
W-100257
3,4-Dimethoxybenzoic acid, >=99%
BRN 0518285
FT-0648222
MLS002207141
SMR000112092
93-07-2
Benzoic acid, 3,4-dimethoxy-
Z235345619
AZ0001-0140
F2191-0107
METHOXY, (3,4-DIMETHOXYPHENYL)OXO-
MCULE-2108800864
NCGC00095539-01
NCGC00095539-02
EINECS 202-215-7
90140-57-1
SDCCGMLS-0066972.P001
MolPort-000-871-567
3,4-Dimethoxy[7-13C]-benzoic Acid
BRD-K14520048-001-02-6
InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11
IUPAC name3,4-dimethoxybenzoic acid
SMILESCOC1=C(C=C(C=C1)C(=O)O)OC
InchiInChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
FormulaC9H10O4
PubChem ID7121
Molweight182.175
LogP1.32
Atoms23
Bonds23
H-bond Acceptor4
H-bond Donor1
Chemical Classificationcarboxylic acids alcohols benzenoids ethers

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