CHEBI:217933 - PF1018

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PF1018
ChEBI ID CHEBI:217933
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ChemicalBook:CB5855401, ZINC000005854633
Download Molfile XML SDF
Formula C28H35NO3
Net Charge 0
Average Mass 433.592
Monoisotopic Mass 433.26169
InChI InChI=1S/C28H35NO3/c1-15-12-27(5)13-17(3)24-22(16(2)14-28(24,6)18(15)4)19(27)9-10-21(30)23-25(31)20-8-7-11-29(20)26(23)32/h9-10,12-14,18-20,22,24,30H,7-8,11H2,1-6H3/b10-9+,15-12?,23-21-/t18-,19+,20-,22+,24-,27+,28-/m0/s1
InChIKey WDPIULZTNJKEMP-RNXXFAQISA-N
SMILES O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/[C@H]3[C@@]4(C=C([C@H](C)[C@]5([C@H]([C@@H]3C(=C5)C)C(=C4)C)C)C)C)=O
Metabolite of Species Details
Humicolaspecies (NCBI:txid1756120) See: PubMed
ChEBI Ontology
Outgoing PF1018 (CHEBI:217933) is a cyclic ketone (CHEBI:3992)
PF1018 (CHEBI:217933) is a organic heterobicyclic compound (CHEBI:27171)
PF1018 (CHEBI:217933) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name
(2Z,8S)-2-[(E)-3-[(1R,4S,5S,8R,11R,12R)-2,4,5,6,8,10-hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl]-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione