ChemFOnt: Showing chemical card for 3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid (CFc000237547)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:59 UTC

Chemfont ID

CFc000237547

Molecule Identification

Common Name

3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid

Definition

3,4-bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 3,4-bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioate	Generator

Chemical Formula

C₁₀H₁₄O₁₀

Average Molecular Weight

294.212

Monoisotopic Molecular Weight

294.058696651

IUPAC Name

3,4-bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid

Traditional Name

3,4-bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H14O10/c11-5(12)1-9(19,2-6(13)14)10(20,3-7(15)16)4-8(17)18/h19-20H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

InChI Key

SZRYIORVLGWZEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Tertiary alcohol
1,2-diol
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	246 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.4	ChemAxon
logS	-0.08	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	56.81 m³·mol⁻¹	ChemAxon
Polarizability	24.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258023

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9754953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11580187

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid (CFc000237547)

MOL for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

3D MOL for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

3D SDF for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

3D-SDF for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

PDB for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

3D PDB for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

SMILES for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

INCHI for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

Structure for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)

3D Structure for CFc000237547 (3,4-Bis(carboxymethyl)-3,4-dihydroxyhexanedioic acid)