6,7,16-Trihydroxyhexadecanoic acid

Details

• Internal ID: a5cd68ea-8aa6-42d3-b031-7c727a839bdf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 6,7,16-trihydroxyhexadecanoic acid
• SMILES (Canonical): C(CCCCC(C(CCCCC(=O)O)O)O)CCCCO
• SMILES (Isomeric): C(CCCCC(C(CCCCC(=O)O)O)O)CCCCO
• InChI: InChI=1S/C16H32O5/c17-13-9-5-3-1-2-4-6-10-14(18)15(19)11-7-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
• InChI Key: LPWGTPCEMCUULF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₂O₅
• Molecular Weight: 304.42 g/mol
• Exact Mass: 304.22497412 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.50

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: 162873326
• LOTUS: LTS0189652
• wikiData: Q105155374