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CHEBI:221611 - Ergometrinine

ChEBI IDCHEBI:221611
ChEBI NameErgometrinine
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SubmitterMetaboLights
DownloadsMolfile
FormulaC19H23N3O2
Net Charge0
Average Mass325.412
Monoisotopic Mass325.17903
SMILESC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4ncc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1
InChIKeyWVVSZNPYNCNODU-PLQHRBFRSA-N
Species of MetaboliteComponentSourceComments
Claviceps purpurea (ncbitaxon:5111) - PubMed (21588630)
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)
Ergometrinine (CHEBI:221611) is a ergoline alkaloid (CHEBI:60529)
IUPAC Name 
(6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
4588887ChemSpider