13-Hydroxylinolenic acid

Details

• Internal ID: f9d1310a-5e8c-406e-80d0-b91d350c9aa7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (9Z,12Z,15Z)-13-hydroxyoctadeca-9,12,15-trienoic acid
• SMILES (Canonical): CCC=CCC(=CCC=CCCCCCCCC(=O)O)O
• SMILES (Isomeric): CC/C=C\C/C(=C/C/C=C\CCCCCCCC(=O)O)/O
• InChI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11,15,19H,2,4-6,8,10,12-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,17-15-
• InChI Key: KXDAYPAVGDRBSK-OFQQUHRGSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.30

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	97.12%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.67%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	89.80%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 129690053
• LOTUS: LTS0182766
• wikiData: Q104391533