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CHEBI:198267 - gamma-ergokryptinine

ChEBI IDCHEBI:198267
ChEBI Namegamma-ergokryptinine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H41N5O5
Net Charge0
Average Mass575.710
Monoisotopic Mass575.31077
SMILESCCCC[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6ncc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C32H41N5O5/c1-5-6-11-24-29(39)36-13-8-12-26(36)32(41)37(24)30(40)31(42-32,18(2)3)34-28(38)20-14-22-21-9-7-10-23-27(21)19(16-33-23)15-25(22)35(4)17-20/h7,9-10,14,16,18,20,24-26,33,41H,5-6,8,11-13,15,17H2,1-4H3,(H,34,38)/t20?,24-,25+,26-,31+,32-/m0/s1
InChIKeyJOEVHYRUBQUMOP-HPQWYOPTSA-N
Species of MetaboliteComponentSourceComments
Claviceps (ncbitaxon:5110) - PubMed (15723237)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
gamma-ergokryptinine (CHEBI:198267) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR)-N-[(1S,2S,4R,7S)-7-butyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
78439916ChemSpider