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CHEBI:199949 - 8alpha-hydroxy-alpha-ergokryptine

ChEBI IDCHEBI:199949
ChEBI Name8alpha-hydroxy-alpha-ergokryptine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H41N5O6
Net Charge0
Average Mass591.709
Monoisotopic Mass591.30568
SMILESCC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@]3(O)C=C4c5cccc6ncc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C32H41N5O6/c1-17(2)12-24-27(38)36-11-7-10-25(36)32(42)37(24)29(40)31(43-32,18(3)4)34-28(39)30(41)14-21-20-8-6-9-22-26(20)19(15-33-22)13-23(21)35(5)16-30/h6,8-9,14-15,17-18,23-25,33,41-42H,7,10-13,16H2,1-5H3,(H,34,39)/t23-,24+,25+,30+,31-,32+/m1/s1
InChIKeyOWMJDWNRTCJHGS-NTDBBRRHSA-N
Species of MetaboliteComponentSourceComments
Claviceps purpurea (ncbitaxon:5111) - DOI (10.1016/s0031-9422(96)00505-5)
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)
8alpha-hydroxy-alpha-ergokryptine (CHEBI:199949) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9S)-9-hydroxy-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-4,6,6a,8-tetrahydroindolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
78436560ChemSpider