(Z)-7-octedecan-9-ynoic acid

Details

• Internal ID: 4a6cda2c-a4d1-4761-9535-cb3a4d0f2b72
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (Z)-octadec-7-en-9-ynoic acid
• SMILES (Canonical): CCCCCCCCC#CC=CCCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCC#C/C=C\CCCCCC(=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/h11-12H,2-8,13-17H2,1H3,(H,19,20)/b12-11-
• InChI Key: BWSIKEZDJMZITO-QXMHVHEDSA-N
• Popularity: 0 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: 6.60

Synonyms

• CHEMBL482601
• BDBM50292396

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	97.78%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	96.01%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.50%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.07%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	92.35%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.87%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.16%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.00%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.96%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.43%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.39%	96.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.11%	92.26%

Plants that contains it

• Lettowianthus stellatus

Cross-Links

• PubChem: 14309405
• LOTUS: LTS0273359
• wikiData: Q104947622