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CHEBI:59919 - dihydro-α-ergocryptine

ChEBI IDCHEBI:59919
ChEBI Namedihydro-α-ergocryptine
Stars
ASCII Namedihydro-alpha-ergocryptine
Definitionα-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H43N5O5
Net Charge0
Average Mass577.726
Monoisotopic Mass577.32642
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](CC(C)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1
InChIKeyPBUNVLRHZGSROC-VTIMJTGVSA-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)
dihydro-α-ergocryptine (CHEBI:59919) has functional parent α-ergocryptine (CHEBI:10276)
dihydro-α-ergocryptine (CHEBI:59919) has parent hydride ergotaman (CHEBI:36185)
dihydro-α-ergocryptine (CHEBI:59919) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
dihydro-α-ergocryptine mesylate (CHEBI:31487) has part dihydro-α-ergocryptine (CHEBI:59919)
IUPAC Name 
(10αH)-12'-hydroxy-5'α-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
Synonyms  Source
9,10-dihydro-α-ergocryptineChEBI
α-dihydroergocryptineChEBI
12'-hydroxy-2'-(1-methylethyl)-5'α-(2-methylpropyl)-9,10α-dihydroergotaman-3',6',18-trioneChemIDplus
Manual XrefsDatabases
4420DrugCentral
Registry NumbersSources
Beilstein:102178Beilstein
Beilstein:773588Beilstein
CAS:25447-66-9ChemIDplus
Citations