ChemFOnt: Showing chemical card for 2,3,7,11,15-Pentamethylhexadecanoic acid (CFc000012514)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:36 UTC

Chemfont ID

CFc000012514

Molecule Identification

Common Name

2,3,7,11,15-Pentamethylhexadecanoic acid

Definition

2,3,7,11,15-Pentamethylhexadecanoic acid is found in fishes. 2,3,7,11,15-Pentamethylhexadecanoic acid is isolated from the oil of the redfish (Sebastes sp.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,7,11,15-Pentamethylhexadecanoate	Generator

Chemical Formula

C₂₁H₄₂O₂

Average Molecular Weight

326.557

Monoisotopic Molecular Weight

326.318480588

IUPAC Name

2,3,7,11,15-pentamethylhexadecanoic acid

Traditional Name

2,3,7,11,15-pentamethylhexadecanoic acid

CAS Registry Number

122706-68-7

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O

InChI Identifier

InChI=1S/C21H42O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(6)21(22)23/h16-20H,7-15H2,1-6H3,(H,22,23)

InChI Key

JQTZSEREVATIFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031319)

Source

Endogenous

Endogenous (HMDB: HMDB0031319)

Animal

Animal (HMDB: HMDB0031319)

Exogenous

Food

Food (HMDB: HMDB0031319)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0031319)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031319)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031319)

Lipid metabolism pathway (HMDB: HMDB0031319)

Cellular process

Cell signaling (HMDB: HMDB0031319)

Biochemical process

Lipid transport (HMDB: HMDB0031319)

Role

Biological role

Energy source (HMDB: HMDB0031319)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031319)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.8e-05 g/L	ALOGPS
logP	7.49	ALOGPS
logP	7.95	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	5.03	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	14	ChemAxon
Refractivity	99.85 m³·mol⁻¹	ChemAxon
Polarizability	43.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031319

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003377

KNApSAcK ID

C00056959

Chemspider ID

35013345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85599125

PDB ID

Not Available

ChEBI ID

174385

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,7,11,15-Pentamethylhexadecanoic acid (CFc000012514)

MOL for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D MOL for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D SDF for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D-SDF for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

PDB for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D PDB for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

SMILES for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

INCHI for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

Structure for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)

3D Structure for CFc000012514 (2,3,7,11,15-Pentamethylhexadecanoic acid)