ChemFOnt: Showing chemical card for 6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid (CFc000107069)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:46 UTC

Chemfont ID

CFc000107069

Molecule Identification

Common Name

6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid

Definition

6'-[(carboxymethyl)-c-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic 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
6'-[(Carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylate	Generator

Chemical Formula

C₁₆H₁₃NO₁₁

Average Molecular Weight

395.276

Monoisotopic Molecular Weight

395.048860243

IUPAC Name

6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid

Traditional Name

6'-(carboxymethyl-C-hydroxycarbonimidoyl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid

CAS Registry Number

None

SMILES

OC(=O)CN=C(O)C1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C(O)=O

InChI Identifier

InChI=1S/C16H13NO11/c18-6-1-4(15(26)17-3-8(20)21)9(13(24)11(6)22)10-5(16(27)28)2-7(19)12(23)14(10)25/h1-2,18-19,22-25H,3H2,(H,17,26)(H,20,21)(H,27,28)

InChI Key

RWLFKKSZGIBAFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Biphenol
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Gallic acid or derivatives
Biphenyl
Gallic acid
Hydroxybenzoic acid
Alpha-amino acid or derivatives
Pyrogallol derivative
Benzoic acid
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126660)

Plant

Plant (HMDB: HMDB0126660)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.53	ALOGPS
logP	0.83	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	34.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126660

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085528

KNApSAcK ID

Not Available

Chemspider ID

74851962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131833042

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid (CFc000107069)

MOL for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

3D MOL for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

3D SDF for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

3D-SDF for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

PDB for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

3D PDB for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

SMILES for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

INCHI for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

Structure for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)

3D Structure for CFc000107069 (6'-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylic acid)