Octadec-9-enedioic acid

Details

• Internal ID: 167d846a-46b4-4866-829d-a3d2e61fc761
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E)-octadec-9-enedioic acid
• SMILES (Canonical): C(CCCC=CCCCCCCCC(=O)O)CCCC(=O)O
• SMILES (Isomeric): C(CCC/C=C/CCCCCCCC(=O)O)CCCC(=O)O
• InChI: InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/b2-1+
• InChI Key: SBLKVIQSIHEQOF-OWOJBTEDSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.23005950 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.50

Synonyms

• 4494-16-0
• 8-Hexadecene-1,16-dicarboxylic acid
• (E)-octadec-9-enedioic acid
• Octadec-9-enedioicacid
• (9E)-9-Octadecenedioic acid
• SCHEMBL381673
• octadec-9-ene-1,18-dioic acid
• DTXSID601019391
• AKOS016004973
• DS-3829
• C15815
• A872445

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	96.33%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	90.87%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	84.86%	92.26%
CHEMBL1829	O15379	Histone deacetylase 3	80.38%	95.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.13%	96.95%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 9543675
• LOTUS: LTS0207398
• wikiData: Q105249528