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CHEBI:216981 - Penicilliumin A

ChEBI IDCHEBI:216981
ChEBI NamePenicilliumin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O4
Net Charge0
Average Mass360.494
Monoisotopic Mass360.23006
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1(O)CC(=O)C(CO)=CC1=O
InChIInChI=1S/C22H32O4/c1-14-6-7-18-20(2,3)8-5-9-21(18,4)16(14)11-22(26)12-17(24)15(13-23)10-19(22)25/h10,16,18,23,26H,1,5-9,11-13H2,2-4H3/t16-,18-,21+,22?/m0/s1
InChIKeyWNDYBUMSCQZGJO-SPRYDSOMSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies F00120 (ncbitaxon:1124686) - PubMed (22363223)
ChEBI Ontology
Outgoing Relation(s)
Penicilliumin A (CHEBI:216981) is a prenylquinone (CHEBI:26255)
IUPAC Name 
5-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-ene-1,4-dione
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29214521ChemSpider