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CHEBI:206929 - Penicilliumin B

ChEBI IDCHEBI:206929
ChEBI NamePenicilliumin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O3
Net Charge0
Average Mass330.468
Monoisotopic Mass330.21949
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]1(O)C(=O)C=C(C)C1=O
InChIInChI=1S/C21H30O3/c1-13-7-8-16-19(3,4)9-6-10-20(16,5)15(13)12-21(24)17(22)11-14(2)18(21)23/h11,15-16,24H,1,6-10,12H2,2-5H3/t15-,16-,20+,21-/m0/s1
InChIKeyIIOSVAZNNYCZFM-AFMUBRCDSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies F00120 (ncbitaxon:1124686) - PubMed (28883520)
ChEBI Ontology
Outgoing Relation(s)
Penicilliumin B (CHEBI:206929) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
(2S)-2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-4-methylcyclopent-4-ene-1,3-dione
Manual XrefsDatabases
62344044ChemSpider