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CHEBI:4820 - ergocornine

ChEBI IDCHEBI:4820
ChEBI Nameergocornine
Stars
DefinitionErgotaman 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.
Last Modified24 February 2016
DownloadsMolfile
FormulaC31H39N5O5
Net Charge0
Average Mass561.683
Monoisotopic Mass561.29512
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)C)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=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
InChIKeyUJYGDMFEEDNVBF-OGGGUQDZSA-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)
ergocornine (CHEBI:4820) has parent hydride ergotaman (CHEBI:36185)
ergocornine (CHEBI:4820) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
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  Source
ErgocornineKEGG COMPOUND
12'-hydroxy-2',5'α-bis(1-methylethyl)ergotaman-3',6',18-trioneChemIDplus
Manual XrefsDatabases
C09162KEGG COMPOUND
US2447214Patent
C00001719KNApSAcK
LSM-2437LINCS
Registry NumbersSources
Beilstein:78784Beilstein
CAS:564-36-3KEGG COMPOUND
CAS:564-36-3ChemIDplus