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CHEBI:213128 - 5'-epi-beta-ergokryptine

ChEBI IDCHEBI:213128
ChEBI Name5'-epi-beta-ergokryptine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H41N5O4
Net Charge0
Average Mass559.711
Monoisotopic Mass559.31585
SMILESCC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C2O[C@](NC(=O)[C@@H]3C=C4c5cccc6ncc(c56)CC4N(C)C3)(C(C)C)C(=O)N21
InChIInChI=1S/C32H41N5O4/c1-6-18(4)27-29(39)36-12-8-11-24(36)30-37(27)31(40)32(41-30,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,30,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20-,24+,25?,27-,30?,32-/m1/s1
InChIKeyFJJIUHUJGHRNDZ-FJUKRFOXSA-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)
5'-epi-beta-ergokryptine (CHEBI:213128) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(9R)-N-[(1S,4R,7R)-7-[(2R)-butan-2-yl]-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
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