ChemFOnt: Showing chemical card for 2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid (CFc000152630)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:31 UTC

Chemfont ID

CFc000152630

Molecule Identification

Common Name

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid

Definition

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioate	Generator

Chemical Formula

C₁₇H₁₉NO₁₂

Average Molecular Weight

429.334

Monoisotopic Molecular Weight

429.090725056

IUPAC Name

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid

Traditional Name

2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC(C(N=C(O)C2=CC=CC=C2)C(O)=O)C(O)=O)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C17H19NO12/c19-8-9(20)12(16(27)28)30-17(10(8)21)29-11(15(25)26)7(14(23)24)18-13(22)6-4-2-1-3-5-6/h1-5,7-12,17,19-21H,(H,18,22)(H,23,24)(H,25,26)(H,27,28)

InChI Key

XQPUVTPAFPTRCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
O-glucuronide
1-o-glucuronide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-0.89	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.79 m³·mol⁻¹	ChemAxon
Polarizability	38.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0172222

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid (CFc000152630)

MOL for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

3D MOL for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

3D SDF for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

3D-SDF for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

PDB for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

3D PDB for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

SMILES for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

INCHI for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

Structure for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)

3D Structure for CFc000152630 (2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[hydroxy(phenyl)methylidene]amino}butanedioic acid)