ChemFOnt: Showing chemical card for 3-Hydroxy-3-carboxymethyl-adipic acid (CFc000040248)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:38 UTC

Chemfont ID

CFc000040248

Molecule Identification

Common Name

3-Hydroxy-3-carboxymethyl-adipic acid

Definition

3-Hydroxy-3-carboxymethyl-adipic acid belongs to the family of Tricarboxylic Acids and Derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-3-carboxymethyl-adipate	Generator
3-(Carboxymethyl)-3-hydroxyhexanedioate	Generator

Chemical Formula

C₈H₁₂O₇

Average Molecular Weight

220.1767

Monoisotopic Molecular Weight

220.058302738

IUPAC Name

3-(carboxymethyl)-3-hydroxyhexanedioic acid

Traditional Name

3-(carboxymethyl)-3-hydroxyhexanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(O)(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C8H12O7/c9-5(10)1-2-8(15,3-6(11)12)4-7(13)14/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

GLPOQLKJZBFEMA-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
Tertiary alcohol
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

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059775)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	146 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.1	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	19.55 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

HMDB0059775

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

88181051

PDB ID

Not Available

ChEBI ID

89858

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Hydroxy-3-carboxymethyl-adipic acid (CFc000040248)

MOL for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D MOL for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D SDF for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D-SDF for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

PDB for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D PDB for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

SMILES for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

INCHI for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

Structure for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)

3D Structure for CFc000040248 (3-Hydroxy-3-carboxymethyl-adipic acid)