EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213732 - Emindole PA

ChEBI IDCHEBI:213732
ChEBI NameEmindole PA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H47NO2
Net Charge0
Average Mass489.744
Monoisotopic Mass489.36068
SMILESC=CC(C)(C)c1nc2ccccc2c1C[C@@H]1CC[C@@H]2C(=CC[C@@H]3O[C@H](C(C)(C)O)CC[C@]32C)C1(C)C
InChIInChI=1S/C33H47NO2/c1-9-30(2,3)29-23(22-12-10-11-13-26(22)34-29)20-21-14-15-25-24(31(21,4)5)16-17-28-33(25,8)19-18-27(36-28)32(6,7)35/h9-13,16,21,25,27-28,34-35H,1,14-15,17-20H2,2-8H3/t21-,25+,27-,28-,33-/m0/s1
InChIKeyJVKLVZYMLNTAKF-KNGWZUEQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus purpureus (ncbitaxon:91485) - PubMed (16462061)
ChEBI Ontology
Outgoing Relation(s)
Emindole PA (CHEBI:213732) is a organic heterotricyclic compound (CHEBI:26979)
Emindole PA (CHEBI:213732) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
2-[(3S,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[]chromen-3-yl]propan-2-ol
Manual XrefsDatabases
9729716ChemSpider