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CHEBI:198570 - Ergorine

ChEBI IDCHEBI:198570
ChEBI NameErgorine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35N5O5
Net Charge0
Average Mass533.629
Monoisotopic Mass533.26382
SMILESCCC[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/C29H35N5O5/c1-4-7-21-26(36)33-11-6-10-23(33)29(38)34(21)27(37)28(2,39-29)31-25(35)17-12-19-18-8-5-9-20-24(18)16(14-30-20)13-22(19)32(3)15-17/h5,8-9,12,14,17,21-23,30,38H,4,6-7,10-11,13,15H2,1-3H3,(H,31,35)/t17-,21+,22-,23+,28-,29+/m1/s1
InChIKeyYPQYZULIFGNFIZ-ZDRNFBCMSA-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)
Ergorine (CHEBI:198570) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-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
78439918ChemSpider