Showing chemical card for 2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid (CFc000237316)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:34 UTC

Chemfont ID

CFc000237316

Molecule Identification

Common Name

2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid

Definition

2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]propane-1,2,3-tricarboxylic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on 2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]propane-1,2,3-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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3D MOL for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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3D SDF for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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3D-SDF for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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PDB for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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3D PDB for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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SMILES for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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

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INCHI for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

InChI=1S/C12H14O13/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23)

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Structure for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

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3D Structure for CFc000237316 (2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid)

Synonyms

Value	Source
2-[(3,4-Dicarboxy-3-hydroxybutanoyl)oxy]propane-1,2,3-tricarboxylate	Generator
2-(3,4-Dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylate	Generator

Chemical Formula

C₁₂H₁₄O₁₃

Average Molecular Weight

366.231

Monoisotopic Molecular Weight

366.043440511

IUPAC Name

2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]propane-1,2,3-tricarboxylic acid

Traditional Name

2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxy]propane-1,2,3-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14O13/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23)

InChI Key

XETDEOPIDAAQST-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Fatty acid esters
Alpha hydroxy acids and derivatives
Tertiary alcohols
Carboxylic acid esters
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds

Substituents

Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	34.3 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	233.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.76 m³·mol⁻¹	ChemAxon
Polarizability	29.64 Å³	ChemAxon
Number of Rings	0	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

HMDB0257792

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13995604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17938267

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available