ChemFOnt: Showing chemical card for Hexadeca-7,10,13-trienoic acid (CFc000282506)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:55 UTC

Chemfont ID

CFc000282506

Molecule Identification

Common Name

Hexadeca-7,10,13-trienoic acid

Definition

Hexadeca-7,10,13-trienoic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Hexadeca-7,10,13-trienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Hexadeca-7,10,13-trienoic acid can be found in spinach, which makes hexadeca-7,10,13-trienoic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexadeca-7,10,13-trienoate	Generator

Chemical Formula

C₁₆H₂₆O₂

Average Molecular Weight

250.382

Monoisotopic Molecular Weight

250.193280077

IUPAC Name

hexadeca-7,10,13-trienoic acid

Traditional Name

7,10,13-hexadecatrienoic acid

CAS Registry Number

None

SMILES

CCC=CCC=CCC=CCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)

InChI Key

KBGYPXOSNDMZRV-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: HMDB0302990)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	5.8	ALOGPS
logP	5.17	ChemAxon
logS	-5.3	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	11	ChemAxon
Refractivity	80.43 m³·mol⁻¹	ChemAxon
Polarizability	30.54 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

HMDB0302990

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007163

KNApSAcK ID

Not Available

Chemspider ID

21237805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2826712

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hexadeca-7,10,13-trienoic acid (CFc000282506)

MOL for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

3D MOL for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

3D SDF for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

3D-SDF for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

PDB for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

3D PDB for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

SMILES for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

INCHI for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

Structure for CFc000282506 (Hexadeca-7,10,13-trienoic acid)

3D Structure for CFc000282506 (Hexadeca-7,10,13-trienoic acid)