2-Oxo-7-methylthioheptanoic acid

Details

• Internal ID: ad9a2388-e166-4dad-9b23-39b58d00af81
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 7-methylsulfanyl-2-oxoheptanoic acid
• SMILES (Canonical): CSCCCCCC(=O)C(=O)O
• SMILES (Isomeric): CSCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
• InChI Key: TWAIOPPFLZEXCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃S
• Molecular Weight: 190.26 g/mol
• Exact Mass: 190.06636548 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 1.30

Synonyms

• SCHEMBL6300371
• CHEBI:80968
• 7-methylsulfanyl-2-oxoheptanoic acid
• 7-(Methylthio)-2-oxo-heptanoic acid
• C17220
• Q27154936

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
CHEMBL3060	Q9Y345	Glycine transporter 2	92.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 22266655
• LOTUS: LTS0082775
• wikiData: Q27154936