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CHEBI:59925 - dihydro-β-ergocryptine

ChEBI IDCHEBI:59925
ChEBI Namedihydro-β-ergocryptine
Stars
ASCII Namedihydro-beta-ergocryptine
Definitionβ-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10.
Last Modified2 August 2010
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](C(C)CC)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1
InChIKeySBFXHXZNBNFPHV-CROXOCCCSA-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-β-ergocryptine (CHEBI:59925) has functional parent β-ergocryptine (CHEBI:59921)
dihydro-β-ergocryptine (CHEBI:59925) has parent hydride ergotaman (CHEBI:36185)
dihydro-β-ergocryptine (CHEBI:59925) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
dihydro-β-ergocryptine mesylate (CHEBI:34704) has part dihydro-β-ergocryptine (CHEBI:59925)
IUPAC Name 
(10αH)-5'α-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
Synonyms  Source
9,10-dihydro-β-ergocryptineChEBI
β-dihydroergocryptineChEBI
Registry NumbersSources
Beilstein:8602493Beilstein