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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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