CHEBI:225463 - Thiocarboxylic C1

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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 C1
ChEBI ID CHEBI:225463
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H20O5S
Net Charge 0
Average Mass 348.410
Monoisotopic Mass 348.10314
InChI InChI=1S/C18H20O5S/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/h5-11,19H,1-4H3/b7-5+,9-6+/t11-,18-/m1/s1
InChIKey ZQQAGLDUCINCOJ-WHCIWBQMSA-N
SMILES S1C(=C(C=2O[C@@](/C=C/C=C/[C@H](O)C)(C)C(C2C(=O)OC)=O)C=C1)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Thiocarboxylic C1 (CHEBI:225463) is a oxolanes (CHEBI:26912)
IUPAC Name
methyl (5R)-5-[(1E,3E,5R)-5-hydroxyhexa-1,3-dienyl]-5-methyl-2-(2-methylthiophen-3-yl)-4-oxouran-3-carboxylate