MiMeDB: Showing metabocard for 2,4,6-Trihydroxybenzoate (MMDBc0000835)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 23:04:51 UTC

Update Date

2024-10-17 04:25:18 UTC

Metabolite ID

MMDBc0000835

Metabolite Identification

Common Name

2,4,6-Trihydroxybenzoate

Description

2,4,6-Trihydroxybenzoic acid is found in garden onion. 2,4,6-Trihydroxybenzoic acid is isolated from onion skin (Allium sp.

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

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

Molecular Formula

C₇H₆O₅

Average Mass

170.1195

Monoisotopic Mass

170.021523302

IUPAC Name

2,4,6-trihydroxybenzoic acid

Traditional Name

2,4,6-trihydroxybenzoic acid

CAS Registry Number

Not Available

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-2900000000-817c3b11ae8bfc6972f8	2017-07-27	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00xu-5009300000-7bf303dc808837ac6b87	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-6f5a05f0a1f1fabc7b5e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-9bbbbeb14dc5d16721d6	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2900000000-110073efc9a8e36a1d97	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-0900000000-42ad88f59d34042c63da	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-696835a012e60ef9aa7b	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5900000000-76b76d65bdfedc16269c	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0900000000-622e0d10b47d1b353c5e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3900000000-86a860b7cde8b3efdfb3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-ff5f97465ce4e49ed564	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gdi-0900000000-3d15d946106151761f4d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-4900000000-869402c47c6ca0c6f385	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-8157d90880aa15c28ac1	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens
MMDBp0194143	Glycine N-acyltransferase	Enzyme	Q6IB77	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant			FooDB	DFC codes
Plant		Allium cepa	FooDB	DFC codes
Plant		Allium fistulosum	FooDB	DFC codes
Plant	Bulb	Allium cepa	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0029649

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

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for 2,4,6-Trihydroxybenzoate (MMDBc0000835)

MOL for #<Metabolite:0x00007fdb388d98a0>

3D MOL for #<Metabolite:0x00007fdb388d98a0>

3D SDF for #<Metabolite:0x00007fdb388d98a0>

3D-SDF for #<Metabolite:0x00007fdb388d98a0>

PDB for #<Metabolite:0x00007fdb388d98a0>

3D PDB for #<Metabolite:0x00007fdb388d98a0>

SMILES for #<Metabolite:0x00007fdb388d98a0>

INCHI for #<Metabolite:0x00007fdb388d98a0>

Structure for #<Metabolite:0x00007fdb388d98a0>

3D Structure for #<Metabolite:0x00007fdb388d98a0>