ChemFOnt: Showing chemical card for 2-(acetyloxy)-3-hydroxybutanedioic acid (CFc000129933)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:09 UTC

Chemfont ID

CFc000129933

Molecule Identification

Common Name

2-(acetyloxy)-3-hydroxybutanedioic acid

Definition

ACMC-20mker belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on ACMC-20mker.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₈O₇

Average Molecular Weight

192.123

Monoisotopic Molecular Weight

192.027002598

IUPAC Name

2-(acetyloxy)-3-hydroxybutanedioic acid

Traditional Name

2-(acetyloxy)-3-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O7/c1-2(7)13-4(6(11)12)3(8)5(9)10/h3-4,8H,1H3,(H,9,10)(H,11,12)

InChI Key

VNDXBWGZGAZFBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Beta-hydroxy acid
Sugar acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149524)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	83.6 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-1.4	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.36 m³·mol⁻¹	ChemAxon
Polarizability	15.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149524

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13946959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17787450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(acetyloxy)-3-hydroxybutanedioic acid (CFc000129933)

MOL for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

3D MOL for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

3D SDF for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

3D-SDF for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

PDB for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

3D PDB for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

SMILES for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

INCHI for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

Structure for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)

3D Structure for CFc000129933 (2-(acetyloxy)-3-hydroxybutanedioic acid)