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CHEBI:219303 - Penicipyrrodiether A

ChEBI IDCHEBI:219303
ChEBI NamePenicipyrrodiether A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H53NO8
Net Charge0
Average Mass711.896
Monoisotopic Mass711.37712
SMILESC=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4cccc(c4)C[C@]45NC(=O)C(=C(O)[C@H]31)[C@H]4[C@@H]1C(=O)C(C)=C3[C@H](C)[C@@H](C)O[C@@]3(O)[C@]1(O)O5)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIInChI=1S/C43H53NO8/c1-10-39(8)17-21(4)29-27-33(39)36(46)28-32-34-35(45)23(6)31-22(5)24(7)51-42(31,48)43(34,49)52-41(32,44-38(28)47)18-25-12-11-13-26(15-25)50-37(27)30-20(3)14-19(2)16-40(29,30)9/h10-13,15,17,19-20,22,24,27,29-30,32-34,37,46,48-49H,1,14,16,18H2,2-9H3,(H,44,47)/t19-,20+,22-,24-,27+,29-,30+,32+,33+,34-,37+,39+,40+,41-,42-,43-/m1/s1
InChIKeyOKCSFSJTCWBHDS-IBAFEFNYSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (30288977)
ChEBI Ontology
Outgoing Relation(s)
Penicipyrrodiether A (CHEBI:219303) is a prostanoid (CHEBI:26347)
IUPAC Name 
(1R,9S,10R,11S,13R,15S,16S,19S,20R,23R,24R,28S,29R,31R,32R,36S)-19-ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.13,7.19,16.01,23.010,15.024,32.027,31.020,36]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione