9-Octadecen-6-ynoic acid

Details

• Internal ID: cdbe1e09-840d-4f58-8a2e-fa5235a6f80d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: octadec-9-en-6-ynoic acid
• SMILES (Canonical): CCCCCCCCC=CCC#CCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCC=CCC#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/h9-10H,2-8,11,14-17H2,1H3,(H,19,20)
• InChI Key: BUCDDVUHZLDYJO-UHFFFAOYSA-N
• Popularity: 4 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: 6.30

Synonyms

There are no found synonyms.

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%
CHEMBL230	P35354	Cyclooxygenase-2	97.68%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.18%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	94.34%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	93.50%	97.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.34%	92.26%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.99%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.25%	93.56%

Plants that contains it

• Riccia fluitans

Cross-Links

• PubChem: 85556895
• LOTUS: LTS0235564
• wikiData: Q104946018