ChemFOnt: Showing chemical card for 2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000107063)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:45 UTC

Chemfont ID

CFc000107063

Molecule Identification

Common Name

2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid

Definition

2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5-dihydroxybenzoic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₉H₉NO₅

Average Molecular Weight

211.173

Monoisotopic Molecular Weight

211.048072394

IUPAC Name

2-[(3,5-dihydroxyphenyl)formamido]acetic acid

Traditional Name

[(3,5-dihydroxyphenyl)formamido]acetic acid

CAS Registry Number

None

SMILES

OC(=O)CNC(=O)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

InChI Key

RJGLFRQXIDISBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126654)

Exogenous

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0126654)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.89 g/L	ALOGPS
logP	0.59	ALOGPS
logP	-0.082	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.08 m³·mol⁻¹	ChemAxon
Polarizability	19.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126654

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

55974265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71389989

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000107063)

MOL for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D MOL for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D SDF for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D-SDF for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

PDB for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D PDB for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

SMILES for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

INCHI for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

Structure for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D Structure for CFc000107063 (2-{[(3,5-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic acid)