ChemFOnt: Showing chemical card for 2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid (CFc000125896)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:54 UTC

Chemfont ID

CFc000125896

Molecule Identification

Common Name

2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid

Definition

2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₆H₁₃NO₇

Average Molecular Weight

331.28

Monoisotopic Molecular Weight

331.069201763

IUPAC Name

2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid

Traditional Name

({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN=C(O)C1=CC=CC=C1OC(=O)C1=C(O)C(O)=CC=C1

InChI Identifier

InChI=1S/C16H13NO7/c18-11-6-3-5-10(14(11)21)16(23)24-12-7-2-1-4-9(12)15(22)17-8-13(19)20/h1-7,18,21H,8H2,(H,17,22)(H,19,20)

InChI Key

SGNWRHXTYTZNRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Alpha-amino acid or derivatives
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Catechol
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145487)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.06	ALOGPS
logP	3.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	0.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.4 m³·mol⁻¹	ChemAxon
Polarizability	31.47 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

HMDB0145487

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-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid (CFc000125896)

MOL for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

3D MOL for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

3D SDF for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

3D-SDF for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

PDB for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

3D PDB for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

SMILES for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

INCHI for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

Structure for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)

3D Structure for CFc000125896 (2-({[2-(2,3-dihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid)