EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:225471 - Thiocarboxylic D1

ChEBI IDCHEBI:225471
ChEBI NameThiocarboxylic D1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H22O5S
Net Charge0
Average Mass350.436
Monoisotopic Mass350.11879
SMILESCOC(=O)C1=C(c2ccsc2C)O[C@](C)(/C=C/CC[C@@H](C)O)C1=O
InChIInChI=1S/C18H22O5S/c1-11(19)7-5-6-9-18(3)16(20)14(17(21)22-4)15(23-18)13-8-10-24-12(13)2/h6,8-11,19H,5,7H2,1-4H3/b9-6+/t11-,18-/m1/s1
InChIKeyCBMLDOLIBXILGB-MHOMLUJESA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (33314934)
ChEBI Ontology
Outgoing Relation(s)
Thiocarboxylic D1 (CHEBI:225471) is a oxolanes (CHEBI:26912)
IUPAC Name 
methyl (5R)-5-[(E,5R)-5-hydroxyhex-1-enyl]-5-methyl-2-(2-methylthiophen-3-yl)-4-oxouran-3-carboxylate