CHEBI:227770 - Cyclosulfoxicurvularin methyl ester

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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 Cyclosulfoxicurvularin methyl ester
ChEBI ID CHEBI:227770
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H24O9S
Net Charge 0
Average Mass 440.460
Monoisotopic Mass 440.11410
InChI InChI=1S/C20H24O9S/c1-10-4-3-5-14-17(20(26,9-30(14)27)19(25)28-2)18(24)16-11(7-15(23)29-10)6-12(21)8-13(16)22/h6,8,10,14,17,21-22,26H,3-5,7,9H2,1-2H3/t10-,14?,17?,20?,30?/m0/s1
InChIKey NJWKUAGULZJZDD-XCRUPFPZSA-N
SMILES S1(=O)C2C(C(=O)C3=C(O)C=C(O)C=C3CC(=O)O[C@H](CCC2)C)C(C1)(O)C(=O)OC
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Cyclosulfoxicurvularin methyl ester (CHEBI:227770) is a aromatic ketone (CHEBI:76224)
IUPAC Name
methyl (11S)-4,17,19-trihydroxy-11-methyl-2,6,13-trioxo-12-oxa-6lambda4-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylate
Manual Xref Database
58196980 ChemSpider
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