CHEBI:209845 - Sch 202596

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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 Sch 202596
ChEBI ID CHEBI:209845
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H22Cl2O12
Net Charge 0
Average Mass 585.340
Monoisotopic Mass 584.04883
InChI InChI=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
InChIKey LNGFWDFUPRZMJI-VEHFIHCQSA-N
SMILES ClC1=C(O[C@@H]2C(C(=O)OC)=C[C@@H](O)[C@H]([C@@H]2O)O)C3=C(O[C@]4(C3=O)C(OC)=CC(=O)C=C4C(=O)OC)C(=C1C)Cl
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
9932733 ChemSpider
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