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CHEBI:210138 - beta-ergokryptam

ChEBI IDCHEBI:210138
ChEBI Namebeta-ergokryptam
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H41N5O4
Net Charge0
Average Mass559.711
Monoisotopic Mass559.31585
SMILESCC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C(=O)[C@H](NC(=O)[C@@H]1C=C2c3cccc4ncc(c34)CC2N(C)C1)C(C)C
InChIInChI=1S/C32H41N5O4/c1-6-18(4)28-32(41)36-12-8-11-24(36)30(39)37(28)31(40)27(17(2)3)34-29(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27-28,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25?,27+,28-/m0/s1
InChIKeyHKVSEIVDIONNKB-YIKRPKMRSA-N
Species of MetaboliteComponentSourceComments
Claviceps (ncbitaxon:5110) - DOI (10.1021/np50036a010)
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)
beta-ergokryptam (CHEBI:210138) is a alkaloid (CHEBI:22315)
IUPAC Name 
(9R)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
29212568ChemSpider