ChemFOnt: Showing chemical card for cis-13-Octadecenoic acid (CFc000042505)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:03 UTC

Chemfont ID

CFc000042505

Molecule Identification

Common Name

cis-13-Octadecenoic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octadec-13-enoate	Generator
13-Octadecenoic acid, (e)-isomer	MeSH
13-Octadecenoic acid, sodium salt, (Z)-isomer	MeSH
13-Octadecenoic acid	MeSH
cis-13-Octadecenoate	Generator
13-Octadecenoate	Generator

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.468

Monoisotopic Molecular Weight

282.255880335

IUPAC Name

octadec-13-enoic acid

Traditional Name

octadec-13-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC=CCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)

InChI Key

BDLLSHRIFPDGQB-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 14608088)

Source

Exogenous

Exogenous (HMDB: HMDB0062093)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.66	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.95	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	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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

HMDB0062093

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

151734

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis-13-Octadecenoic acid (CFc000042505)

MOL for CFc000042505 (cis-13-Octadecenoic acid)

3D MOL for CFc000042505 (cis-13-Octadecenoic acid)

3D SDF for CFc000042505 (cis-13-Octadecenoic acid)

3D-SDF for CFc000042505 (cis-13-Octadecenoic acid)

PDB for CFc000042505 (cis-13-Octadecenoic acid)

3D PDB for CFc000042505 (cis-13-Octadecenoic acid)

SMILES for CFc000042505 (cis-13-Octadecenoic acid)

INCHI for CFc000042505 (cis-13-Octadecenoic acid)

Structure for CFc000042505 (cis-13-Octadecenoic acid)

3D Structure for CFc000042505 (cis-13-Octadecenoic acid)