ChemFOnt: Showing chemical card for 13-methylheptadecanoic acid (CFc000319874)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:39 UTC

Chemfont ID

CFc000319874

Molecule Identification

Common Name

13-methylheptadecanoic acid

Definition

In humans, 13-methylheptadecanoic acid is involved in the acylcarnitine 13-methylheptadecanoylcarnitine pathway. 13-methylheptadecanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 13-methylheptadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Methylheptadecanoate	Generator

Chemical Formula

C₁₈H₃₆O₂

Average Molecular Weight

284.484

Monoisotopic Molecular Weight

284.271530399

IUPAC Name

13-methylheptadecanoic acid

Traditional Name

13-methylheptadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O2/c1-3-4-14-17(2)15-12-10-8-6-5-7-9-11-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

InChI Key

VZWRIYFRIBKHMN-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.1e-05 g/L	ALOGPS
logP	8	ALOGPS
logP	6.99	ChemAxon
logS	-6.5	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	86.23 m³·mol⁻¹	ChemAxon
Polarizability	38.12 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

HMDB0340359

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

13741939

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-methylheptadecanoic acid (CFc000319874)

MOL for CFc000319874 (13-methylheptadecanoic acid)

3D MOL for CFc000319874 (13-methylheptadecanoic acid)

3D SDF for CFc000319874 (13-methylheptadecanoic acid)

3D-SDF for CFc000319874 (13-methylheptadecanoic acid)

PDB for CFc000319874 (13-methylheptadecanoic acid)

3D PDB for CFc000319874 (13-methylheptadecanoic acid)

SMILES for CFc000319874 (13-methylheptadecanoic acid)

INCHI for CFc000319874 (13-methylheptadecanoic acid)

Structure for CFc000319874 (13-methylheptadecanoic acid)

3D Structure for CFc000319874 (13-methylheptadecanoic acid)