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CHEBI:209845 - Sch 202596

Default Structure
ChEBI IDCHEBI:209845
ChEBI NameSch 202596
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H22Cl2O12
Net Charge0
Average Mass585.345
Monoisotopic Mass584.04883
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1Oc1c(Cl)c(C)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C=C1C(=O)OC
InChIInChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1
InChIKeyLNGFWDFUPRZMJI-VEHFIHCQSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - DOI (10.1016/s0040-4039(97)01385-3)
ChEBI Ontology
Outgoing Relation(s)
Sch 202596 (CHEBI:209845) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonylcyclohex-2-en-1-yl]oxyspiro[1-benzouran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
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9932733ChemSpider