6,9-Octadecadienedioic acid, (6Z,9Z)-

Details

• Internal ID: c6124598-3692-40f3-ab68-4e8aad636d4e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (6Z,9Z)-octadeca-6,9-dienedioic acid
• SMILES (Canonical): C(CCCC=CCC=CCCCCC(=O)O)CCCC(=O)O
• SMILES (Isomeric): C(CCC/C=C\C/C=C\CCCCC(=O)O)CCCC(=O)O
• InChI: InChI=1S/C18H30O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H,19,20)(H,21,22)/b2-1-,7-5-
• InChI Key: UANZCTRZDQLPDX-PQZOIKATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₄
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80

Synonyms

• 45267-68-3
• 6,9-Octadecadienedioicacid, (6Z,9Z)-
• DTXSID00885894
• (6Z,9Z)-OCTADECA-6,9-DIENEDIOIC ACID
• (z),(z)-octadeca-6,9-diene-1,18-dioic 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	96.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	90.29%	97.00%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.69%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	80.34%	90.17%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 25156710
• LOTUS: LTS0163331
• wikiData: Q76513178