9,10,17-Trihydroxyheptadecanoic acid

Details

• Internal ID: 663cadf4-c7d3-4b2b-a104-4d25afd6b1d9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 9,10,17-trihydroxyheptadecanoic acid
• SMILES (Canonical): C(CCCC(C(CCCCCCCO)O)O)CCCC(=O)O
• SMILES (Isomeric): C(CCCC(C(CCCCCCCO)O)O)CCCC(=O)O
• InChI: InChI=1S/C17H34O5/c18-14-10-6-2-4-8-12-16(20)15(19)11-7-3-1-5-9-13-17(21)22/h15-16,18-20H,1-14H2,(H,21,22)
• InChI Key: IPKYPTDOBPLFJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₄O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.24062418 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.34%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.89%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.79%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.12%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.49%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.82%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.89%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.58%	97.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.58%	95.50%

Plants that contains it

• Rosmarinus officinalis

Cross-Links

• PubChem: 85790101
• LOTUS: LTS0227831
• wikiData: Q105117307