18-Hydroxy-9-octadecenoic acid

Details

• Internal ID: 334eb5e5-d82d-4668-9d1b-400d53390803
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 18-hydroxyoctadec-9-enoic acid
• SMILES (Canonical): C(CCCCO)CCCC=CCCCCCCCC(=O)O
• SMILES (Isomeric): C(CCCCO)CCCC=CCCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)
• InChI Key: LQUHZVLTTWMBTO-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₃
• Molecular Weight: 298.50 g/mol
• Exact Mass: 298.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.70

Synonyms

• 18-hydroxyoctadec-9-enoic acid
• LQUHZVLTTWMBTO-UHFFFAOYSA-N
• DTXSID201305398

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	96.84%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	91.59%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.55%	92.26%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.83%	96.95%
CHEMBL1829	O15379	Histone deacetylase 3	80.46%	95.00%

Plants that contains it

• Arabidopsis thaliana
• Pinus radiata

Cross-Links

• PubChem: 3014191
• LOTUS: LTS0087866
• wikiData: Q105155827