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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.
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This entity has been manually annotated by the ChEBI Team.
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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