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CHEBI:202443 - Penisimplicin A

ChEBI IDCHEBI:202443
ChEBI NamePenisimplicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H40O10
Net Charge0
Average Mass560.640
Monoisotopic Mass560.26215
SMILESC=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C
InChIInChI=1S/C30H40O10/c1-14-13-17-27(6)12-11-18(33)26(4,5)20(27)19(38-15(2)31)22(39-16(3)32)29(17,8)21-23(34)40-30(9,25(36)37-10)24(35)28(14,21)7/h17,19-22H,1,11-13H2,2-10H3/t17-,19-,20+,21-,22+,27-,28+,29-,30-/m1/s1
InChIKeyLIFWJOZSNQRGRS-IEKIUVEISA-N
Species of MetaboliteComponentSourceComments
Penicillium simplicissimum (ncbitaxon:69488) - PubMed (16141578)
ChEBI Ontology
Outgoing Relation(s)
Penisimplicin A (CHEBI:202443) is a oxo steroid (CHEBI:35789)
IUPAC Name 
methyl (2R,4aS,4bR,5R,6R,6aR,10aR,10bR,12aR)-5,6-diacetyloxy-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
9860225ChemSpider