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CHEBI:197977 - Ergobine

ChEBI IDCHEBI:197977
ChEBI NameErgobine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H33N5O5
Net Charge0
Average Mass519.602
Monoisotopic Mass519.24817
SMILESCC[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6ncc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIInChI=1S/C28H33N5O5/c1-4-20-25(35)32-10-6-9-22(32)28(37)33(20)26(36)27(2,38-28)30-24(34)16-11-18-17-7-5-8-19-23(17)15(13-29-19)12-21(18)31(3)14-16/h5,7-8,11,13,16,20-22,29,37H,4,6,9-10,12,14H2,1-3H3,(H,30,34)/t16-,20+,21-,22+,27-,28+/m1/s1
InChIKeySHJKXOIYNMWYOB-GNTOWZTESA-N
Species of MetaboliteComponentSourceComments
Claviceps (ncbitaxon:5110) - DOI (10.1021/np50094a006)
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)
Ergobine (CHEBI:197977) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9R)-N-[(1S,2S,4R,7S)-7-ethyl-2-hydroxy-4-methyl-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
58828618ChemSpider