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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:31:47 UTC

Update Date

2023-02-21 17:18:56 UTC

HMDB ID

HMDB0029649

Secondary Accession Numbers

HMDB29649

Metabolite Identification

Common Name

2,4,6-Trihydroxybenzoic acid

Description

2,4,6-Trihydroxybenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 2,4,6-Trihydroxybenzoic acid is found, on average, in the highest concentration within garden onions (Allium cepa). 2,4,6-Trihydroxybenzoic acid has also been detected, but not quantified in, several different foods, such as garden onion (var.), green onion, onion-family vegetables, red onion, and welsh onions (Allium fistulosum). This could make 2,4,6-trihydroxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Trihydroxybenzoic acid.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.770  -2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.770  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.003   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.003   1.541   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.391   2.311   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.770   2.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.616   1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.616   0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.003  -2.311   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.849   2.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.391   0.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
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
2,4,6-Trihydroxybenzoate	Generator
Sodium 2,4,6-trihydroxybenzoate	MeSH
2,4, 6-Trihydroxy benzoic acid	HMDB
2,4,6-Trichydroxybenzoic acid	HMDB
2,4,6-Trihydroxy benzoic acid	HMDB
2,4,6-Trihydroxy-benzoic acid	HMDB
2,4,6-Trihydroxybenzene carboxylic acid	HMDB
Phloroglucincarboxylic acid	HMDB
Phloroglucinic acid	HMDB
Phloroglucinol carboxylic acid	HMDB
Phloroglucinolcarboxylic acid	HMDB

Chemical Formula

C₇H₆O₅

Average Molecular Weight

170.1195

Monoisotopic Molecular Weight

170.021523302

IUPAC Name

2,4,6-trihydroxybenzoic acid

Traditional Name

2,4,6-trihydroxybenzoic acid

CAS Registry Number

83-30-7

SMILES

OC(=O)C1=C(O)C=C(O)C=C1O

InChI Identifier

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

InChI Key

IBHWREHFNDMRPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27543620)

Cellular substructure

Extracellular (HMDB: HMDB0029649)
Cytoplasm (HMDB: HMDB0029649)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029649)

Source

Endogenous

Endogenous (HMDB: HMDB0029649)

Plant

Plant (HMDB: HMDB0029649)

Exogenous

Food

Food (HMDB: HMDB0029649)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0029649)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 210 °C	Not Available
Boiling Point	426.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	18680 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.800 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.97 g/L	ALOGPS
logP	1.12	ALOGPS
logP	2.02	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-5.5	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]+	136.646	31661259
DarkChem	[M-H]-	131.324	31661259
DeepCCS	[M+H]+	136.141	30932474
DeepCCS	[M-H]-	133.745	30932474
DeepCCS	[M-2H]-	169.292	30932474
DeepCCS	[M+Na]+	143.963	30932474
AllCCS	[M+H]+	136.2	32859911
AllCCS	[M+H-H2O]+	131.9	32859911
AllCCS	[M+NH4]+	140.3	32859911
AllCCS	[M+Na]+	141.5	32859911
AllCCS	[M-H]-	129.4	32859911
AllCCS	[M+Na-2H]-	130.4	32859911
AllCCS	[M+HCOO]-	131.6	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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.21 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1708 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	152.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	864.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	336.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	369.1 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	331.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	461.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	158.3 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	949.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	709.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	265.4 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	445.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trihydroxybenzoic acid	OC(=O)C1=C(O)C=C(O)C=C1O	3082.5	Standard polar	33892256
2,4,6-Trihydroxybenzoic acid	OC(=O)C1=C(O)C=C(O)C=C1O	1806.3	Standard non polar	33892256
2,4,6-Trihydroxybenzoic acid	OC(=O)C1=C(O)C=C(O)C=C1O	1705.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trihydroxybenzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1O	1923.4	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)O	1808.0	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(O)=C1	1822.4	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C	1872.3	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O	1840.6	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(O[Si](C)(C)C)=C1	1840.1	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O	1858.5	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	1878.8	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1874.6	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)O)C(O[Si](C)(C)C)=C1	1848.4	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1966.3	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1O	2182.2	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)O	2124.8	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(O)=C1	2159.1	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2357.3	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O	2322.9	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2363.6	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O	2375.2	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2581.6	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2562.2	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2621.7	Semi standard non polar	33892256
2,4,6-Trihydroxybenzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2802.2	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 - 2,4,6-Trihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-2900000000-817c3b11ae8bfc6972f8	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trihydroxybenzoic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00xu-5009300000-7bf303dc808837ac6b87	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 10V, Positive-QTOF	splash10-0fk9-0900000000-6f5a05f0a1f1fabc7b5e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 20V, Positive-QTOF	splash10-0udi-0900000000-9bbbbeb14dc5d16721d6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 40V, Positive-QTOF	splash10-0udi-2900000000-110073efc9a8e36a1d97	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 10V, Negative-QTOF	splash10-00or-0900000000-42ad88f59d34042c63da	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 20V, Negative-QTOF	splash10-004i-0900000000-696835a012e60ef9aa7b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 40V, Negative-QTOF	splash10-004i-5900000000-76b76d65bdfedc16269c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 10V, Positive-QTOF	splash10-0uk9-0900000000-622e0d10b47d1b353c5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 20V, Positive-QTOF	splash10-0udi-3900000000-86a860b7cde8b3efdfb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 40V, Positive-QTOF	splash10-014l-9200000000-ff5f97465ce4e49ed564	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 10V, Negative-QTOF	splash10-0gdi-0900000000-3d15d946106151761f4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 20V, Negative-QTOF	splash10-0059-4900000000-869402c47c6ca0c6f385	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trihydroxybenzoic acid 40V, Negative-QTOF	splash10-0006-9000000000-8157d90880aa15c28ac1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000823

KNApSAcK ID

C00057576

Chemspider ID

59891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66520

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1622251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

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

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

2,4,6-Trihydroxybenzoic acid → 2-{[hydroxy(2,4,6-trihydroxyphenyl)methylidene]amino}acetic acid	details

Showing metabocard for 2,4,6-Trihydroxybenzoic acid (HMDB0029649)

MOL for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

3D MOL for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

3D SDF for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

3D-SDF for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

PDB for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

3D PDB for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

SMILES for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

INCHI for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

Structure for HMDB0029649 (2,4,6-Trihydroxybenzoic acid)

3D Structure for HMDB0029649 (2,4,6-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