ChemFOnt: Showing chemical card for 7,10-Hexadecadienoic acid (CFc000336947)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:23 UTC

Chemfont ID

CFc000336947

Molecule Identification

Common Name

7,10-Hexadecadienoic acid

Definition

7,10-Hexadecadienoic acid is a minor constituent of human milk fat and human serum. 7,10 Hexadecadienoic acid is an intermediate of unsaturated fatty acid metabolism with increased plasma concentration in patients with very-long-chain acyl-CoA dehydrogenase (VLCAD) deficiency (a fatty acid oxidation disorder). (PMID 14443519 , 11945463 , 7586519 ) [HMDB]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,10-Hexadecadienoate	Generator

Chemical Formula

C₁₆H₂₈O₂

Average Molecular Weight

252.3923

Monoisotopic Molecular Weight

252.20893014

IUPAC Name

hexadeca-7,10-dienoic acid

Traditional Name

hexadeca-7,10-dienoic acid

CAS Registry Number

2936-83-6

SMILES

CCCCCC=CCC=CCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,17,18)

InChI Key

WPJGPAAPSBVXNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB00480)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00067 g/L	ALOGPS
logP	6.23	ALOGPS
logP	5.53	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	79.32 m³·mol⁻¹	ChemAxon
Polarizability	31.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022066

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

53431318

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7,10-Hexadecadienoic acid (CFc000336947)

MOL for CFc000336947 (7,10-Hexadecadienoic acid)

3D MOL for CFc000336947 (7,10-Hexadecadienoic acid)

3D SDF for CFc000336947 (7,10-Hexadecadienoic acid)

3D-SDF for CFc000336947 (7,10-Hexadecadienoic acid)

PDB for CFc000336947 (7,10-Hexadecadienoic acid)

3D PDB for CFc000336947 (7,10-Hexadecadienoic acid)

SMILES for CFc000336947 (7,10-Hexadecadienoic acid)

INCHI for CFc000336947 (7,10-Hexadecadienoic acid)

Structure for CFc000336947 (7,10-Hexadecadienoic acid)

3D Structure for CFc000336947 (7,10-Hexadecadienoic acid)