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CHEBI:188621 - 3-{2-[(1-Mesitylethyl)sulfanyl]-2-oxoethyl}-5-methylhexanoic acid

ChEBI IDCHEBI:188621
ChEBI Name3-{2-[(1-Mesitylethyl)sulfanyl]-2-oxoethyl}-5-methylhexanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O3S
Net Charge0
Average Mass350.524
Monoisotopic Mass350.19157
SMILESCc1cc(C)c(C(C)SC(=O)CC(CC(=O)O)CC(C)C)c(C)c1
InChIInChI=1S/C20H30O3S/c1-12(2)7-17(10-18(21)22)11-19(23)24-16(6)20-14(4)8-13(3)9-15(20)5/h8-9,12,16-17H,7,10-11H2,1-6H3,(H,21,22)
InChIKeyMPWBEDHCTRJEJT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-{2-[(1-Mesitylethyl)sulfanyl]-2-oxoethyl}-5-methylhexanoic acid (CHEBI:188621) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
5-methyl-3-[2-oxo-2-[1-(2,4,6-trimethylphenyl)ethylsulanyl]ethyl]hexanoic acid
Manual XrefsDatabases
65328223ChemSpider