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CHEBI:4821 - ergocristine
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ChEBI Name
ergocristine
ChEBI ID
CHEBI:4821
Definition
Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, 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.
Secondary ChEBI IDs
CHEBI:587000
Supplier Information
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Molfile
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Molfile
Formula
C35H39N5O5
Net Charge
0
Average Mass
609.71470
Monoisotopic Mass
609.29512
InChI
InChI=1S/C35H39N5O5/c1-
20(2)
34(37-
31(41)
23-
16-
25-
24-
11-
7-
12-
26-
30(24)
22(18-
36-
26)
17-
27(25)
38(3)
19-
23)
33(43)
40-
28(15-
21-
9-
5-
4-
6-
10-
21)
32(42)
39-
14-
8-
13-
29(39)
35(40,44)
45-
34/h4-
7,9-
12,16,18,20,23,27-
29,36,44H,8,13-
15,17,19H2,1-
3H3,(H,37,41)
/t23-
,27-
,28+,29+,34-
,35+/m1/s1
InChIKey
HEFIYUQVAZFDEE-MKTPKCENSA-N
SMILES
[H]
[C@@]
12Cc3c[nH]
c4cccc(C1=C[C@H]
(CN2C)
C(=O)
N[C@@]
1(O[C@]
2(O)
N([C@@H]
(Cc5ccccc5)
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
ergocristine (
CHEBI:4821
)
has parent hydride
ergotaman (
CHEBI:36185
)
ergocristine (
CHEBI:4821
)
is a
ergot alkaloid (
CHEBI:23943
)
Incoming
dihydroergocristine (
CHEBI:59912
)
has functional parent
ergocristine (
CHEBI:4821
)
IUPAC Name
5'α-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
Synonyms
Sources
ergocristine
ChEMBL
Ergocristine
KEGG COMPOUND
ergocrystine
NIST Chemistry WebBook
Manual Xrefs
Databases
C00001720
KNApSAcK
C09164
KEGG COMPOUND
US2447214
Patent
View more database links
Registry Numbers
Types
Sources
511-08-0
CAS Registry Number
KEGG COMPOUND
511-08-0
CAS Registry Number
NIST Chemistry WebBook
511-08-0
CAS Registry Number
ChemIDplus
79046
Beilstein Registry Number
Beilstein
Last Modified
28 July 2014