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CHEBI:209359 - Isopenicin C

ChEBI IDCHEBI:209359
ChEBI NameIsopenicin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H48O11
Net Charge0
Average Mass680.791
Monoisotopic Mass680.31966
SMILESCOC(=O)[C@@]12C(=O)[C@](C)(Cc3cc(OC)c(O)c(O)c3C(C)=O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C38H48O11/c1-19-15-25-35(7,13-11-24-33(4,5)26(49-21(3)41)12-14-37(24,25)18-39)38(32(46)48-10)31(45)34(6,30(44)36(19,38)8)17-22-16-23(47-9)28(42)29(43)27(22)20(2)40/h15-16,18,24-26,42-43H,11-14,17H2,1-10H3/t24-,25-,26+,34-,35+,36+,37+,38-/m1/s1
InChIKeyASBHCEAZMRQIRC-ZEOWUYIYSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies sh18 (ncbitaxon:1661259) - PubMed (30640477)
ChEBI Ontology
Outgoing Relation(s)
Isopenicin C (CHEBI:209359) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (3S,5R,8S,9R,10S,13R,14R,16R)-16-[(2-acetyl-3,4-dihydroxy-5-methoxyphenyl)methyl]-3-acetyloxy-10-ormyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate