CHEBI:225453 - Thiocarboxylic A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thiocarboxylic A
ChEBI ID CHEBI:225453
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H20O4S
Net Charge 0
Average Mass 332.410
Monoisotopic Mass 332.10823
InChI InChI=1S/C18H20O4S/c1-5-6-7-8-10-18(3)16(19)14(17(20)21-4)15(22-18)13-9-11-23-12(13)2/h6-11H,5H2,1-4H3/b7-6+,10-8+/t18-/m1/s1
InChIKey OUXQSAGFTSTBPC-PUJSCKPQSA-N
SMILES S1C(=C(C=2O[C@@](/C=C/C=C/CC)(C)C(C2C(=O)OC)=O)C=C1)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Thiocarboxylic A (CHEBI:225453) is a oxolanes (CHEBI:26912)
IUPAC Name
methyl (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-2-(2-methylthiophen-3-yl)-4-oxouran-3-carboxylate