ChemFOnt: Showing chemical card for 3-hydroxydecanedioic acid (CFc000320094)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:04 UTC

Chemfont ID

CFc000320094

Molecule Identification

Common Name

3-hydroxydecanedioic acid

Definition

3-Hydroxysebacic acid, also known as 3-hydroxy-sebacate or 3-hydroxydecanedioic acid, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 3-Hydroxysebacic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hydroxysebacic acid, with regard to humans, has been linked to the inborn metabolic disorder medium chain acyl-coa dehydrogenase deficiency.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-decanedioic acid	ChEBI
3-Hydroxy-sebacic acid	ChEBI
3-Hydroxy-decanedioate	Generator
3-Hydroxy-sebacate	Generator
3-Hydroxysebacate	Generator
3-Hydroxydecanedioate	HMDB
3-Hydroxydecanedioic acid	HMDB

Chemical Formula

C₁₀H₁₈O₅

Average Molecular Weight

218.2469

Monoisotopic Molecular Weight

218.115423686

IUPAC Name

3-hydroxydecanedioic acid

Traditional Name

3-hydroxysebacic acid

CAS Registry Number

68812-93-1

SMILES

OC(CCCCCCC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

InChI Key

OQYZCCKCJQWHIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Dicarboxylic acids (LMFA01170092 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.38 g/L	ALOGPS
logP	0.63	ALOGPS
logP	1.04	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.66 m³·mol⁻¹	ChemAxon
Polarizability	23.36 Å³	ChemAxon
Number of Rings	0	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

HMDB0000350

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021973

KNApSAcK ID

Not Available

Chemspider ID

2285525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5339

PubChem Compound

3017884

PDB ID

Not Available

ChEBI ID

89182

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxydecanedioic acid (CFc000320094)

MOL for CFc000320094 (3-hydroxydecanedioic acid)

3D MOL for CFc000320094 (3-hydroxydecanedioic acid)

3D SDF for CFc000320094 (3-hydroxydecanedioic acid)

3D-SDF for CFc000320094 (3-hydroxydecanedioic acid)

PDB for CFc000320094 (3-hydroxydecanedioic acid)

3D PDB for CFc000320094 (3-hydroxydecanedioic acid)

SMILES for CFc000320094 (3-hydroxydecanedioic acid)

INCHI for CFc000320094 (3-hydroxydecanedioic acid)

Structure for CFc000320094 (3-hydroxydecanedioic acid)

3D Structure for CFc000320094 (3-hydroxydecanedioic acid)