(s)-10,16-Dihydroxyhexadecanoic acid

Details

• Internal ID: cc6844c5-0f7f-4fa8-b3e2-c9c40541ab62
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (10S)-10,16-dihydroxyhexadecanoic acid
• SMILES (Canonical): C(CCCCC(=O)O)CCCC(CCCCCCO)O
• SMILES (Isomeric): C(CCCCC(=O)O)CCC[C@@H](CCCCCCO)O
• InChI: InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m0/s1
• InChI Key: VJZBXAQGWLMYMS-HNNXBMFYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₂O₄
• Molecular Weight: 288.42 g/mol
• Exact Mass: 288.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.60

Synonyms

• (10S)-10,16-dihydroxyhexadecanoic acid
• CHEBI:196290
• DTXSID301284830
• 69232-67-3

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	95.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.61%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.46%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	92.25%	92.26%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.69%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.61%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.57%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.42%	97.00%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 10989850
• LOTUS: LTS0175515
• wikiData: Q105287609