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CHEBI:198098 - Alpha-ergocryptinine

ChEBI IDCHEBI:198098
ChEBI NameAlpha-ergocryptinine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H41N5O5
Net Charge0
Average Mass575.710
Monoisotopic Mass575.31077
SMILESCC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6ncc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1
InChIKeyYDOTUXAWKBPQJW-JJANYQHSSA-N
Species of MetaboliteComponentSourceComments
Claviceps (ncbitaxon:5110) - PubMed (12141870)
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)
Alpha-ergocryptinine (CHEBI:198098) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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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