Octadecanoic acid, 9-hydroxy-, (S)-

Details

• Internal ID: ba1090a8-0fc9-4722-8122-5dfb9fa709b7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (9S)-9-hydroxyoctadecanoic acid
• SMILES (Canonical): CCCCCCCCCC(CCCCCCCC(=O)O)O
• SMILES (Isomeric): CCCCCCCCC[C@@H](CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
• InChI Key: RKHXDCVAPIMDMG-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₆O₃
• Molecular Weight: 300.50 g/mol
• Exact Mass: 300.26644501 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.50

Synonyms

• 9S-hydroxy-octadecanoic acid
• 9(S)-Hydroxyoctadecanoic acid
• 64144-76-9
• SCHEMBL3749961
• CHEMBL4765024
• DTXSID30430593
• LMFA02000198
• 7NR

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
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.74%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.12%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.80%	92.08%
CHEMBL4040	P28482	MAP kinase ERK2	90.70%	83.82%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.56%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.14%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.22%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.01%	89.63%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.27%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.97%	97.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.92%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.02%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.23%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.34%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.52%	95.17%
CHEMBL1907	P15144	Aminopeptidase N	80.19%	93.31%

Plants that contains it

• Jodina rhombifolia

Cross-Links

• PubChem: 9601093
• LOTUS: LTS0056201
• wikiData: Q82244213