(9Z,12E)-13-Hydroxyoctadeca-9,12-dienoic acid

Details

• Internal ID: 1d3902db-c437-426e-ab62-ad3127e423a7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (9Z,12E)-13-hydroxyoctadeca-9,12-dienoic acid
• SMILES (Canonical): CCCCCC(=CCC=CCCCCCCCC(=O)O)O
• SMILES (Isomeric): CCCCC/C(=C\C/C=C\CCCCCCCC(=O)O)/O
• InChI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,15,19H,2-6,8,10-14,16H2,1H3,(H,20,21)/b9-7-,17-15+
• InChI Key: KJXHHTPQSFDEKB-ZKMIVQISSA-N
• Popularity: 20 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): 57.50 Ų
• XlogP: 5.80

Synonyms

• (9Z,12E)-13-HYDROXYOCTADECA-9,12-DIENOIC ACID

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	95.97%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.31%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.93%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	93.45%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	91.15%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.47%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.39%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.12%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 9839164
• LOTUS: LTS0111481
• wikiData: Q104391530