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CHEBI:226052 - Ergonorine

ChEBI IDCHEBI:226052
ChEBI NameErgonorine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H39N5O5
Net Charge0
Average Mass561.683
Monoisotopic Mass561.29512
SMILESCCC[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6ncc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C31H39N5O5/c1-5-8-23-28(38)35-12-7-11-25(35)31(40)36(23)29(39)30(41-31,17(2)3)33-27(37)19-13-21-20-9-6-10-22-26(20)18(15-32-22)14-24(21)34(4)16-19/h6,9-10,13,15,17,19,23-25,32,40H,5,7-8,11-12,14,16H2,1-4H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1
InChIKeyDHRGJOBHVFHTBE-QIOPVHFHSA-N
Species of MetaboliteComponentSourceComments
Claviceps purpurea (ncbitaxon:5111) - DOI (10.1021/np50082a003)
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)
Ergonorine (CHEBI:226052) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4-propan-2-yl-7-propyl-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
78439949ChemSpider