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CHEBI:59921 - β-ergocryptine

ChEBI IDCHEBI:59921
ChEBI Nameβ-ergocryptine
Stars
ASCII Namebeta-ergocryptine
Definitionα-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when β-ergocryptine was separated from α-ergocryptine, is now referred to as α-ergocryptine.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H41N5O5
Net Charge0
Average Mass575.710
Monoisotopic Mass575.31077
SMILES[H][C@@]12Cc3cnc4cccc(c34)C1=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/C32H41N5O5/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/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27+,31-,32+/m1/s1
InChIKeyYYWXOXLDOMRDHW-CZMPXICPSA-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)
β-ergocryptine (CHEBI:59921) has parent hydride ergotaman (CHEBI:36185)
β-ergocryptine (CHEBI:59921) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
dihydro-β-ergocryptine (CHEBI:59925) has functional parent β-ergocryptine (CHEBI:59921)
IUPAC Name 
5'α-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
Synonym  Source
5'α(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trioneChemIDplus
Manual XrefsDatabases
US2447214Patent
Registry NumbersSources
Beilstein:1066722Beilstein
CAS:20315-46-2ChemIDplus