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CHEBI:207530 - Penicillitone

ChEBI IDCHEBI:207530
ChEBI NamePenicillitone
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O5
Net Charge0
Average Mass456.623
Monoisotopic Mass456.28757
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2C[C@@]1(C)C(=O)C1=C2[C@@]2(C)CC[C@H](O)C[C@@]23O[C@H]3C1=O
InChIInChI=1S/C28H40O5/c1-14(2)15(3)7-8-16(4)19-11-20(30)18-13-26(19,5)24(32)21-22(18)27(6)10-9-17(29)12-28(27)25(33-28)23(21)31/h7-8,14-20,25,29-30H,9-13H2,1-6H3/b8-7+/t15-,16+,17-,18-,19+,20-,25-,26+,27+,28-/m0/s1
InChIKeyNQJNHLHHPPGXNC-BBWXRXDESA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (24576256)
ChEBI Ontology
Outgoing Relation(s)
Penicillitone (CHEBI:207530) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1R,3R,6S,8R,10R,14R,15R,17S)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,17-dihydroxy-3,14-dimethyl-9-oxapentacyclo[12.3.1.02,12.03,8.08,10]octadec-2(12)-ene-11,13-dione
Manual XrefsDatabases
30974164ChemSpider