ChemFOnt: Showing chemical card for 2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid (CFc000107057)

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

CFc000107057

Molecule Identification

Common Name

2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid

Definition

2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,5-tetrahydroxybenzoic 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-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetate	Generator

Chemical Formula

C₉H₉NO₇

Average Molecular Weight

243.171

Monoisotopic Molecular Weight

243.037901634

IUPAC Name

2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid

Traditional Name

{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H9NO7/c11-4-1-3(6(14)8(16)7(4)15)9(17)10-2-5(12)13/h1,11,14-16H,2H2,(H,10,17)(H,12,13)

InChI Key

CEGXMLMKPLWUDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinols

Alternative Parents

Substituents

N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Ubiquinol skeleton
Alpha-amino acid or derivatives
5-unsubstituted pyrrogallol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0126648)

Source

Endogenous

Endogenous (HMDB: HMDB0126648)

Animal

Animal (HMDB: HMDB0126648)

Exogenous

Food

Food (HMDB: HMDB0126648)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0126648)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0126648)

Lipid metabolism pathway (HMDB: HMDB0126648)

Cellular process

Cell signaling (HMDB: HMDB0126648)

Biochemical process

Lipid transport (HMDB: HMDB0126648)

Role

Biological role

Energy source (HMDB: HMDB0126648)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.78	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	150.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.56 m³·mol⁻¹	ChemAxon
Polarizability	21.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126648

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

131833031

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid (CFc000107057)

MOL for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

3D MOL for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

3D SDF for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

3D-SDF for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

PDB for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

3D PDB for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

SMILES for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

INCHI for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

Structure for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)

3D Structure for CFc000107057 (2-{[hydroxy(2,3,4,5-tetrahydroxyphenyl)methylidene]amino}acetic acid)