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CHEBI:218682 - Penicimutanolone A methyl ether

ChEBI IDCHEBI:218682
ChEBI NamePenicimutanolone A methyl ether
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H43NO7
Net Charge0
Average Mass493.641
Monoisotopic Mass493.30395
SMILESCCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@H]1CC2(O[C@@H]1OC)[C@@H]1O[C@@H]1C(O)(CC(C)=O)[C@@H]1O[C@@H]12
InChIInChI=1S/C27H43NO7/c1-6-7-8-9-10-16(2)13-17(3)11-12-20(30)28-19-15-27(35-25(19)32-5)23-21(33-23)26(31,14-18(4)29)22-24(27)34-22/h11-12,16-17,19,21-25,31H,6-10,13-15H2,1-5H3,(H,28,30)/b12-11+/t16-,17+,19+,21-,22+,23+,24-,25+,26?,27?/m1/s1
InChIKeyNYPKFSNYJWCYDT-RSSPTOOCSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (30243156)
ChEBI Ontology
Outgoing Relation(s)
Penicimutanolone A methyl ether (CHEBI:218682) is a oxacycle (CHEBI:38104)
IUPAC Name 
(E,4R,6R)-N-[(1S,2'S,3R,3'S,5S,7R)-6-hydroxy-2'-methoxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide