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CHEBI:209353 - Isopenicin B

ChEBI IDCHEBI:209353
ChEBI NameIsopenicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H58O11
Net Charge0
Average Mass762.937
Monoisotopic Mass762.39791
SMILESCC/C=C/C=C/[C@@]1(C)OC(C[C@H](C)[C@]2(C)C(=O)[C@]3(C)C(C)=C[C@H]4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C(=O)OC)C2=O)=C(C(=O)OC)C1=O
InChIInChI=1S/C44H58O11/c1-13-14-15-16-19-40(8)33(47)32(34(48)52-11)28(55-40)22-25(2)41(9)35(49)42(10)26(3)23-30-39(7,44(42,36(41)50)37(51)53-12)20-17-29-38(5,6)31(54-27(4)46)18-21-43(29,30)24-45/h14-16,19,23-25,29-31H,13,17-18,20-22H2,1-12H3/b15-14+,19-16+/t25-,29+,30+,31-,39-,40+,41+,42-,43-,44+/m0/s1
InChIKeyIPRUCLFQELTKPQ-LFFMKDHVSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies sh18 (ncbitaxon:1661259) - PubMed (30640477)
ChEBI Ontology
Outgoing Relation(s)
Isopenicin B (CHEBI:209353) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
methyl (5R)-2-[(2S)-2-[(3S,5R,8S,9R,10S,13R,14R,16R)-3-acetyloxy-10-ormyl-14-methoxycarbonyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthren-16-yl]propyl]-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxouran-3-carboxylate