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CHEBI:206009 - Isocitreohybridone A

ChEBI IDCHEBI:206009
ChEBI NameIsocitreohybridone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H38O9
Net Charge0
Average Mass542.625
Monoisotopic Mass542.25158
SMILESCOC(=O)[C@@]12C(=O)C(C)=C(OC(C)=O)[C@]1(C)C(C)=CC1[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@@]12C)OC4=O
InChIInChI=1S/C30H38O9/c1-14-12-19-27(7,30(25(35)36-9)22(33)15(2)23(28(14,30)8)38-17(4)32)13-18-21-26(5,6)20(37-16(3)31)10-11-29(19,21)24(34)39-18/h12,18-21H,10-11,13H2,1-9H3/t18-,19?,20-,21?,27-,28-,29+,30+/m0/s1
InChIKeyLYZBBEASIKBUHM-YWRAGVHASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4020(03)00739-7)
ChEBI Ontology
Outgoing Relation(s)
Isocitreohybridone A (CHEBI:206009) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (1R,5R,9R,10S,12S,15S)-6,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
Manual XrefsDatabases
78443594ChemSpider