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CHEBI:198746 - Ergonine

ChEBI IDCHEBI:198746
ChEBI NameErgonine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H37N5O5
Net Charge0
Average Mass547.656
Monoisotopic Mass547.27947
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](C(C)C)N2C1=O
InChIInChI=1S/C30H37N5O5/c1-5-29(28(38)35-25(16(2)3)27(37)34-11-7-10-23(34)30(35,39)40-29)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,25+,29-,30+/m1/s1
InChIKeyXWTYUTWHTOOWSS-LHBBTEICSA-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)
Ergonine (CHEBI:198746) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9R)-N-[(1S,2S,4R,7S)-4-ethyl-2-hydroxy-5,8-dioxo-7-propan-2-yl-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
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