9-Oxooctadec-12-enoic acid

Details

• Internal ID: 860ace11-412b-44ed-a858-afd48cb87a46
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: 9-oxooctadec-12-enoic acid
• SMILES (Canonical): CCCCCC=CCCC(=O)CCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCC=CCCC(=O)CCCCCCCC(=O)O
• InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21)
• InChI Key: BKJBXNYJVJPQLE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.00

Synonyms

• 9-Oxo-12-octadecensaure
• SCHEMBL7643471
• DTXSID00705947

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	98.13%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.06%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	94.77%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	93.36%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.04%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.46%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.60%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.06%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.06%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.40%	93.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.94%	92.26%

Plants that contains it

• Ipomoea nil
• Plantago ovata

Cross-Links

• PubChem: 53686719
• LOTUS: LTS0149126
• wikiData: Q82639088