CHEBI:59921 - β-ergocryptine

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ChEBI Name β-ergocryptine
ChEBI ASCII Name beta-ergocryptine
Definition α-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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H41N5O5
Net Charge 0
Average Mass 575.69840
Monoisotopic Mass 575.31077
InChI InChI=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
SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing β-ergocryptine (CHEBI:59921) has parent hydride ergotaman (CHEBI:36185)
β-ergocryptine (CHEBI:59921) is a ergot alkaloid (CHEBI:23943)
Incoming dihydro-β-ergocryptine (CHEBI:59925) has functional parent β-ergocryptine (CHEBI:59921)
Synonym Source
5'α(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione ChemIDplus
Manual Xref Database
US2447214 Patent
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Registry Numbers Types Sources
1066722 Beilstein Registry Number Beilstein
20315-46-2 CAS Registry Number ChemIDplus
Last Modified
22 February 2017