EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209175 - Ergoptine

ChEBI IDCHEBI:209175
ChEBI NameErgoptine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H39N5O5
Net Charge0
Average Mass561.683
Monoisotopic Mass561.29512
SMILESCC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5ncc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24+,25+,30-,31+/m1/s1
InChIKeyJFRCRHHCXKEHBW-YACXJQQCSA-N
Species of MetaboliteComponentSourceComments
Claviceps purpurea (ncbitaxon:5111) - DOI (10.1139/v79-263)
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)
Ergoptine (CHEBI:209175) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9R)-N-[(1S,2S,4R,7S)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
58828624ChemSpider