CHEBI:207530 - Penicillitone

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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 Penicillitone
ChEBI ID CHEBI:207530
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40O5
Net Charge 0
Average Mass 456.623
Monoisotopic Mass 456.28757
InChI InChI=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
InChIKey NQJNHLHHPPGXNC-BBWXRXDESA-N
SMILES O=C1C2=C([C@@]3([C@]4(C[C@@H](O)CC3)[C@H](C2=O)O4)C)[C@@H]5[C@@H](O)C[C@@H]([C@]1(C5)C)[C@@H](/C=C/[C@@H](C(C)C)C)C
Metabolite of Species Details
Talaromyces purpureogenus (NCBI:txid1266744) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
30974164 ChemSpider
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