ChemFOnt: Showing chemical card for 2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid (CFc000109037)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:38 UTC

Chemfont ID

CFc000109037

Molecule Identification

Common Name

2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid

Definition

2-{[hydroxy(1-oxo-1h-isochromen-3-yl)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-oxo-1h-isochromene-3-carboxylic 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(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetate	Generator

Chemical Formula

C₁₂H₉NO₅

Average Molecular Weight

247.206

Monoisotopic Molecular Weight

247.048072394

IUPAC Name

2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid

Traditional Name

{[hydroxy(1-oxoisochromen-3-yl)methylidene]amino}acetic acid

CAS Registry Number

None

SMILES

OC(=O)CN=C(O)C1=CC2=CC=CC=C2C(=O)O1

InChI Identifier

InChI=1S/C12H9NO5/c14-10(15)6-13-11(16)9-5-7-3-1-2-4-8(7)12(17)18-9/h1-5H,6H2,(H,13,16)(H,14,15)

InChI Key

CXCSWOTTXDJERI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Isocoumarin
Benzopyran
2-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128628)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.12 m³·mol⁻¹	ChemAxon
Polarizability	23.49 Å³	ChemAxon
Number of Rings	2	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

HMDB0128628

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

131834932

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid (CFc000109037)

MOL for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

3D MOL for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

3D SDF for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

3D-SDF for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

PDB for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

3D PDB for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

SMILES for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

INCHI for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

Structure for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)

3D Structure for CFc000109037 (2-{[hydroxy(1-oxo-1H-isochromen-3-yl)methylidene]amino}acetic acid)