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CHEBI:59909 - dihydroergocornine

ChEBI IDCHEBI:59909
ChEBI Namedihydroergocornine
Stars
DefinitionErgocornine in which a single bond replaces the double bond between positions 9 and 10.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC31H41N5O5
Net Charge0
Average Mass563.699
Monoisotopic Mass563.31077
SMILES[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])C[C@@H](C(=O)N[C@]1(C(C)C)O[C@]3(O)N(C1=O)[C@@H](C(C)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1
InChIKeySEALOBQTUQIVGU-QNIJNHAOSA-N
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)
dihydroergocornine (CHEBI:59909) has functional parent ergocornine (CHEBI:4820)
dihydroergocornine (CHEBI:59909) has parent hydride ergotaman (CHEBI:36185)
dihydroergocornine (CHEBI:59909) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
dihydroergocornine mesylate (CHEBI:34502) has part dihydroergocornine (CHEBI:59909)
IUPAC Name 
(10αH)-12'-hydroxy-3',6',18-trioxo-2',5'α-di(propan-2-yl)-9,10-dihydroergotaman
Synonym  Source
9,10-dihydroergocornineChemIDplus
Manual XrefsDatabases
3184DrugCentral
Registry NumbersSources
Beilstein:102148Beilstein
CAS:25447-65-8ChemIDplus