6,9,12,15-Octadecatetraenoic acid

Details

• Internal ID: 251b3a3e-cd0b-421c-bd9e-bf917729a6df
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: octadeca-6,9,12,15-tetraenoic acid
• SMILES (Canonical): CCC=CCC=CCC=CCC=CCCCCC(=O)O
• SMILES (Isomeric): CCC=CCC=CCC=CCC=CCCCCC(=O)O
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)
• InChI Key: JIWBIWFOSCKQMA-UHFFFAOYSA-N
• Popularity: 101 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.20

Synonyms

• 6,9,12,15-Octadecatetraenoic acid
• 2091-28-3
• DTXSID001019298
• octdeca-6,9,12,15-tetraenoic acid
• 6C,9C,12C,15C-Octadecatetraenoic acid
• FT-0637970

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	96.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	89.84%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.97%	90.75%

Plants that contains it

• Echium plantagineum
• Hedlundia hybrida

Cross-Links

• PubChem: 163841
• LOTUS: LTS0187229
• wikiData: Q105129392