ChemFOnt: Showing chemical card for 3-Methyl-5-propyl-2-furantridecanoic acid (CFc000092488)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:03:25 UTC

Chemfont ID

CFc000092488

Molecule Identification

Common Name

3-Methyl-5-propyl-2-furantridecanoic acid

Definition

3-Methyl-5-propyl-2-furantridecanoic acid is a furan fatty acid (F-acid). F-acids are heterocyclic fatty acids containing a central furan moiety with a carboxylalkyl chain (mostly 7, 9, 11, or 13 carbons) in the 2-position and an alkyl chain (mostly 3 or 5 carbons) in the 5-position. Despite being found in low concentrations in food lipids, they are excellent antixoxidants and radical scavengers. This allows them to play an important role in preventing lipid peroxidation and protecting polyunsaturated fatty acids. They are often incorporated into phospholipids and cholesterol esters of fish and other marine organisms. 3-Methyl-5-propyl-2-furantridecanoic acid, in particular, can be described by the shorthand notation 13M3. This refers to its 13-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 3-carbon alkyl moiety.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-5-propyl-2-furantridecanoate	Generator
13m3	HMDB
MonoMe(13,3)	HMDB
13-(3-Methyl-5-propyl-2-furyl)tridecanoic acid	HMDB
3-methyl-5-propyl-2-furantridecanoic acid	HMDB
14,17-Epoxy-15-methyl-14,16-eicosadienoic acid	HMDB
14,17-Epoxy-15-methyleicosa-14,16-dienoic acid	HMDB
13-(3-Methyl-5-propylfuran-2-yl)tridecanoic acid	HMDB
3-Methyl-5-propylfuran-2-tridecanoate	HMDB
13-(3-Methyl-5-propylfuran-2-yl)tridecanoate	HMDB
3-Methyl-5-propyl-2-furantridecanoate	HMDB
14,17-epoxy-15-methyleicosa-14,16-dienoic acid	SMPDB, HMDB

Chemical Formula

C₂₁H₃₆O₃

Average Molecular Weight

336.516

Monoisotopic Molecular Weight

336.266445019

IUPAC Name

13-(3-methyl-5-propylfuran-2-yl)tridecanoic acid

Traditional Name

13-(3-methyl-5-propylfuran-2-yl)tridecanoic acid

CAS Registry Number

Not Available

SMILES

CCCC1=CC(C)=C(CCCCCCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C21H36O3/c1-3-14-19-17-18(2)20(24-19)15-12-10-8-6-4-5-7-9-11-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)

InChI Key

AXNISVWYOPGEHN-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
Furanoid fatty acid
Heterocyclic fatty acid
Furan
Heteroaromatic compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0112079)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	6.94	ALOGPS
logP	7.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	99.84 m³·mol⁻¹	ChemAxon
Polarizability	43.45 Å³	ChemAxon
Number of Rings	1	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

HMDB0112079

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74849736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101622746

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Methyl-5-propyl-2-furantridecanoic acid (CFc000092488)

MOL for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D MOL for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D SDF for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D-SDF for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

PDB for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D PDB for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

SMILES for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

INCHI for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

Structure for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D Structure for CFc000092488 (3-Methyl-5-propyl-2-furantridecanoic acid)