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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-04-09 21:16:35 UTC

Update Date

2023-02-21 17:29:39 UTC

HMDB ID

HMDB0059964

Secondary Accession Numbers

HMDB59964

Metabolite Identification

Common Name

2,3,4-Trihydroxybenzoic acid

Description

2,3,4-Trihydroxybenzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2,3,4-Trihydroxybenzoic acid, along with other phenol compounds isolated from Pachysandra terminalis, showed significant antioxidant activity (PMID: 20939276 ). 2,3,4-Trihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 09-APR-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2,3,4-Trihydroxybenzoic acid                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8    1                                                       
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,4-Trihydroxybenzoate	Generator
234-Trihydroxybenzoic acid	HMDB
234-Trihydroxybenzoate	HMDB

Chemical Formula

C₇H₆O₅

Average Molecular Weight

170.1195

Monoisotopic Molecular Weight

170.021523302

IUPAC Name

2,3,4-trihydroxybenzoic acid

Traditional Name

2,3,4-trihydroxybenzoic acid

CAS Registry Number

610-02-6

SMILES

OC(=O)C1=C(O)C(O)=C(O)C=C1

InChI Identifier

InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)

InChI Key

BRRSNXCXLSVPFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
5-unsubstituted pyrrogallol
Benzenetriol
Benzoic acid
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-2059 )

Ontology

Not Available

Urine (PMID: 19812218)

Source

Exogenous

Exogenous (HMDB: HMDB0059964)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.41 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.37	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.26 m³·mol⁻¹	ChemAxon
Polarizability	14.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.977	31661259
DarkChem	[M-H]-	130.782	31661259
DeepCCS	[M+H]+	134.841	30932474
DeepCCS	[M-H]-	132.446	30932474
DeepCCS	[M-2H]-	167.747	30932474
DeepCCS	[M+Na]+	142.206	30932474
AllCCS	[M+H]+	136.3	32859911
AllCCS	[M+H-H2O]+	131.9	32859911
AllCCS	[M+NH4]+	140.4	32859911
AllCCS	[M+Na]+	141.5	32859911
AllCCS	[M-H]-	129.3	32859911
AllCCS	[M+Na-2H]-	130.3	32859911
AllCCS	[M+HCOO]-	131.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.61 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0837 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	890.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	68.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	380.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	348.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	677.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	187.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	959.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	674.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	440.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4-Trihydroxybenzoic acid	OC(=O)C1=C(O)C(O)=C(O)C=C1	2948.4	Standard polar	33892256
2,3,4-Trihydroxybenzoic acid	OC(=O)C1=C(O)C(O)=C(O)C=C1	1666.3	Standard non polar	33892256
2,3,4-Trihydroxybenzoic acid	OC(=O)C1=C(O)C(O)=C(O)C=C1	1478.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3,4-Trihydroxybenzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O)C(O)=C1O	1954.8	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=C(C(=O)O)C=CC(O)=C1O	1853.4	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=CC(C(=O)O)=C1O	1865.3	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)O)C(O)=C1O	1914.8	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C1O	1867.9	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C1O	1833.5	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(O)C(O)=C1O[Si](C)(C)C	1856.3	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)O)C(O[Si](C)(C)C)=C1O	1885.6	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=CC(C(=O)O)=C1O[Si](C)(C)C	1858.6	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(=O)O)C(O)=C1O[Si](C)(C)C	1867.9	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	1915.0	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	1920.9	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1904.9	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1891.5	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	1959.3	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(O)=C1O	2231.2	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)C=CC(O)=C1O	2181.4	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC(C(=O)O)=C1O	2160.3	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C(O)=C1O	2234.5	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O	2387.2	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	2338.7	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	2358.0	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1O	2440.9	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2386.7	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C(O)=C1O[Si](C)(C)C(C)(C)C	2409.8	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	2591.6	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2596.0	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2585.0	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2654.6	Semi standard non polar	33892256
2,3,4-Trihydroxybenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2796.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmi-1900000000-b9b7e315698e097f5239	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzoic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00dl-3019300000-57bb9bd14298886481bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 10V, Positive-QTOF	splash10-0udi-0900000000-c2d0a9f1b869b3119d62	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 20V, Positive-QTOF	splash10-0ufr-4900000000-36a3bab8198b0169443e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 10V, Negative-QTOF	splash10-0udi-0900000000-192a815c13b8c9989790	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 40V, Positive-QTOF	splash10-0udi-9000000000-8319007060132bdc607e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 40V, Negative-QTOF	splash10-0uxu-9100000000-778e0f213c7da88e6ee3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 20V, Negative-QTOF	splash10-0zor-4900000000-90af5a82e82fdd1b9680	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 10V, Positive-QTOF	splash10-0fk9-0900000000-b12056f17b6aa0e4746f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 20V, Positive-QTOF	splash10-0ufr-0900000000-327e96bbbf6370563da2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 40V, Positive-QTOF	splash10-00kb-9400000000-f7d9e0d8e57f952f37a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 10V, Negative-QTOF	splash10-016r-0900000000-abdc4b141346cc0a0ff1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 20V, Negative-QTOF	splash10-004i-0900000000-0cf40fa83622d0534fb8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzoic acid 40V, Negative-QTOF	splash10-05r0-9600000000-532246bba16bb3a93337	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.001 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11874

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Loke WM, Jenner AM, Proudfoot JM, McKinley AJ, Hodgson JM, Halliwell B, Croft KD: A metabolite profiling approach to identify biomarkers of flavonoid intake in humans. J Nutr. 2009 Dec;139(12):2309-14. doi: 10.3945/jn.109.113613. Epub 2009 Oct 7. [PubMed:19812218 ]
Zhai H, Li C, Tang S, Duan H: [Phenol constituents of Pachysandra terminalis and their antioxidant activity]. Zhongguo Zhong Yao Za Zhi. 2010 Jul;35(14):1820-3. [PubMed:20939276 ]

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

2,3,4-Trihydroxybenzoic acid → 6-(6-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2,3,4-Trihydroxybenzoic acid → 6-(4-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2,3,4-Trihydroxybenzoic acid → 6-(3-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2,3,4-Trihydroxybenzoic acid → 3,4,5-trihydroxy-6-(2,3,4-trihydroxybenzoyloxy)oxane-2-carboxylic acid	details

Enzyme Details

2. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Reactions

2,3,4-Trihydroxybenzoic acid → 2-{[hydroxy(2,3,4-trihydroxyphenyl)methylidene]amino}acetic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

2,3,4-Trihydroxybenzoic acid → 2,4-dihydroxy-3-(sulfooxy)benzoic acid	details

Showing metabocard for 2,3,4-Trihydroxybenzoic acid (HMDB0059964)

MOL for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

3D MOL for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

3D SDF for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

3D-SDF for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

PDB for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

3D PDB for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

SMILES for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

INCHI for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

Structure for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

3D Structure for HMDB0059964 (2,3,4-Trihydroxybenzoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions

Reactions