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CHEBI:206952 - Isocitreohybridone I

ChEBI IDCHEBI:206952
ChEBI NameIsocitreohybridone I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O9
Net Charge0
Average Mass530.614
Monoisotopic Mass530.25158
SMILESC=C1[C@H](O)C2[C@]34CC[C@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]2(C)[C@]2(C(=O)OC)C(=O)C(C)=C(OC)[C@]12C)OC4=O
InChIInChI=1S/C29H38O9/c1-13-21(32)29(24(34)36-9)26(6)12-16-19-25(4,5)17(37-15(3)30)10-11-28(19,23(33)38-16)20(26)18(31)14(2)27(29,7)22(13)35-8/h16-20,31H,2,10-12H2,1,3-9H3/t16-,17-,18-,19?,20?,26-,27-,28-,29+/m0/s1
InChIKeyBYHJQZCELUYEOU-PIUUBGHSSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/s0040-4020(03)00739-7)
ChEBI Ontology
Outgoing Relation(s)
Isocitreohybridone I (CHEBI:206952) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (1R,3R,5R,9R,10S,12S,15S)-15-acetyloxy-3-hydroxy-6-methoxy-5,7,10,14,14-pentamethyl-4-methylidene-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-6-ene-9-carboxylate
Manual XrefsDatabases
78443565ChemSpider