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CHEBI:205175 - Penisimplicin B

ChEBI IDCHEBI:205175
ChEBI NamePenisimplicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O8
Net Charge0
Average Mass502.604
Monoisotopic Mass502.25667
SMILESC=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C
InChIInChI=1S/C28H38O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)16(25)13-19(35-15(2)29)27(17,7)20-21(31)36-28(8,23(33)34-9)22(32)26(14,20)6/h16-17,19-20H,1,10-13H2,2-9H3/t16-,17+,19-,20+,25-,26-,27-,28+/m0/s1
InChIKeyFGZLCLGKDVEDKX-WAGVZALHSA-N
Species of MetaboliteComponentSourceComments
Penicillium simplicissimum (ncbitaxon:69488) - PubMed (16141578)
ChEBI Ontology
Outgoing Relation(s)
Penisimplicin B (CHEBI:205175) is a oxo steroid (CHEBI:35789)
IUPAC Name 
methyl (2R,4aS,4bR,5S,6aR,10aR,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
Manual XrefsDatabases
9773326ChemSpider