9-(Methylsulfinyl)nonanoic acid

Details

• Internal ID: 80a14d67-a63c-4a84-99ff-9b4a772850d5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 9-methylsulfinylnonanoic acid
• SMILES (Canonical): CS(=O)CCCCCCCCC(=O)O
• SMILES (Isomeric): CS(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)
• InChI Key: XZYIQKMSOAQJCG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₃S
• Molecular Weight: 220.33 g/mol
• Exact Mass: 220.11331567 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 1.50

Synonyms

• 8-MeSO-octyl-CO2H
• 9-methanesulfinylnonanoic acid
• 9-(methanesulfinyl)nonanoic acid
• CHEBI:91156
• Q27163092

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	95.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.11%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.07%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	86.51%	92.26%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.04%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.94%	96.95%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 121232646
• LOTUS: LTS0246673
• wikiData: Q27163092