CHEBI:4820 - ergocornine

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ChEBI Name ergocornine
ChEBI ID CHEBI:4820
Definition Ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'α positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C31H39N5O5
Net Charge 0
Average Mass 561.67190
Monoisotopic Mass 561.29512
InChI InChI=1S/C31H39N5O5/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/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
InChIKey UJYGDMFEEDNVBF-OGGGUQDZSA-N
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)C)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ergocornine (CHEBI:4820) has parent hydride ergotaman (CHEBI:36185)
ergocornine (CHEBI:4820) is a ergot alkaloid (CHEBI:23943)
Incoming dihydroergocornine (CHEBI:59909) has functional parent ergocornine (CHEBI:4820)
dihydroergocornine mesylate (CHEBI:34502) has functional parent ergocornine (CHEBI:4820)
IUPAC Name
12'-hydroxy-3',6',18-trioxo-2',5'α-di(propan-2-yl)ergotaman
Synonyms Sources
12'-hydroxy-2',5'α-bis(1-methylethyl)ergotaman-3',6',18-trione ChemIDplus
Ergocornine KEGG COMPOUND
Manual Xrefs Databases
C00001719 KNApSAcK
C09162 KEGG COMPOUND
LSM-2437 LINCS
US2447214 Patent
View more database links
Registry Numbers Types Sources
564-36-3 CAS Registry Number ChemIDplus
78784 Beilstein Registry Number Beilstein
Last Modified
24 February 2016