EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:225103 - Cristatumin B

ChEBI IDCHEBI:225103
ChEBI NameCristatumin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H39N3O3
Net Charge0
Average Mass477.649
Monoisotopic Mass477.29914
SMILESC=CC(C)(C)c1nc2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C29H39N3O3/c1-8-29(6,7)26-22(15-23-27(34)31-24(16-33)28(35)30-23)21-14-19(11-9-17(2)3)13-20(25(21)32-26)12-10-18(4)5/h8-10,13-14,23-24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
InChIKeyMSZGZJISTUDEGW-ZEQRLZLVSA-N
Species of MetaboliteComponentSourceComments
Eurotium (ncbitaxon:28569) - PubMed (22727636)
ChEBI Ontology
Outgoing Relation(s)
Cristatumin B (CHEBI:225103) has functional parent α-amino acid (CHEBI:33704)
Cristatumin B (CHEBI:225103) is a organonitrogen compound (CHEBI:35352)
Cristatumin B (CHEBI:225103) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S,6S)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Manual XrefsDatabases
28510936ChemSpider