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CHEBI:218070 - Ergocladinine

ChEBI IDCHEBI:218070
ChEBI NameErgocladinine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H39N5O5S
Net Charge0
Average Mass593.750
Monoisotopic Mass593.26719
SMILESCSCC[C@H]1C(=O)N2CCC[C@H]2C2(O)O[C@](NC(=O)C3C=C4c5cccc6ncc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
InChIInChI=1S/C31H39N5O5S/c1-17(2)30(29(39)36-23(10-12-42-4)28(38)35-11-6-9-25(35)31(36,40)41-30)33-27(37)19-13-21-20-7-5-8-22-26(20)18(15-32-22)14-24(21)34(3)16-19/h5,7-8,13,15,17,19,23-25,32,40H,6,9-12,14,16H2,1-4H3,(H,33,37)/t19?,23-,24?,25-,30+,31?/m0/s1
InChIKeyKRNFNSQJJMDXAQ-AZIXNVGKSA-N
Species of MetaboliteComponentSourceComments
Claviceps purpurea (ncbitaxon:5111) - DOI (10.1016/0031-9422(95)00842-x)
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)
Ergocladinine (CHEBI:218070) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
N-[(1S,4R,7S)-2-hydroxy-7-(2-methylsulanylethyl)-5,8-dioxo-4-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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78445290ChemSpider