5,9,12-Octadecatrienoic acid

Details

• Internal ID: b6798fa2-ac16-4e9e-8c91-15c003769d1d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (5E,9E,12E)-octadeca-5,9,12-trienoic acid
• SMILES (Canonical): CCCCCC=CCC=CCCC=CCCCC(=O)O
• SMILES (Isomeric): CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6+,10-9+,14-13+
• InChI Key: HXQHFNIKBKZGRP-JRVLCRGASA-N
• Popularity: 62 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₂
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.60

Synonyms

• 13237-97-3
• (5E,9E,12E)-octadeca-5,9,12-trienoic acid
• 5,9,12-Octadecatrienoicacid
• 2441-53-4
• trans-5,9,12-Octadecatrienoic acid
• SCHEMBL367338
• CHEBI:180172
• LMFA01030342
• Q2823302

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.94%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	94.41%	97.00%
CHEMBL230	P35354	Cyclooxygenase-2	93.68%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.90%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	91.42%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.72%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.44%	85.94%

Plants that contains it

• Pinus koraiensis

Cross-Links

• PubChem: 5312493
• LOTUS: LTS0214201
• wikiData: Q76303104