EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:209235 - Penicilindole B

ChEBI IDCHEBI:209235
ChEBI NamePenicilindole B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39NO2
Net Charge0
Average Mass421.625
Monoisotopic Mass421.29808
SMILESCC(C)=CCC[C@@]12C(=O)CC[C@@H](C)[C@]1(C)CC[C@@](C)(O)[C@H]2Cc1cnc2ccccc12
InChIInChI=1S/C28H39NO2/c1-19(2)9-8-14-28-24(17-21-18-29-23-11-7-6-10-22(21)23)27(5,31)16-15-26(28,4)20(3)12-13-25(28)30/h6-7,9-11,18,20,24,29,31H,8,12-17H2,1-5H3/t20-,24-,26+,27-,28-/m1/s1
InChIKeyKPIWQVIPQWGFNG-VFRRUXMTSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (29489361)
ChEBI Ontology
Outgoing Relation(s)
Penicilindole B (CHEBI:209235) is a indoles (CHEBI:24828)
IUPAC Name 
(4R,4aS,7R,8S,8aS)-7-hydroxy-8-(1H-indol-3-ylmethyl)-4,4a,7-trimethyl-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydronaphthalen-1-one
Manual XrefsDatabases
65323288ChemSpider