EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:4821 - ergocristine

ChEBI IDCHEBI:4821
ChEBI Nameergocristine
Stars
DefinitionErgotaman 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.
Secondary ChEBI IDCHEBI:587000
Last Modified28 July 2014
DownloadsMolfile
FormulaC35H39N5O5
Net Charge0
Average Mass609.727
Monoisotopic Mass609.29512
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](Cc1ccccc1)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=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
InChIKeyHEFIYUQVAZFDEE-MKTPKCENSA-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)
ergocristine (CHEBI:4821) has parent hydride ergotaman (CHEBI:36185)
ergocristine (CHEBI:4821) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
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  Source
ErgocristineKEGG COMPOUND
ergocristineChEMBL
ergocrystineNIST Chemistry WebBook
Manual XrefsDatabases
C09164KEGG COMPOUND
US2447214Patent
C00001720KNApSAcK
Registry NumbersSources
Beilstein:79046Beilstein
CAS:511-08-0KEGG COMPOUND
CAS:511-08-0ChemIDplus
CAS:511-08-0NIST Chemistry WebBook