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CHEBI:198595 - Dihydroergosine

ChEBI IDCHEBI:198595
ChEBI NameDihydroergosine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H39N5O5
Net Charge0
Average Mass549.672
Monoisotopic Mass549.29512
SMILESCC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@H]3CC4c5cccc6ncc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIInChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20?,22+,23?,24-,29+,30-/m0/s1
InChIKeyXWMMZDZUHSYSPU-RUHJPGJJSA-N
Species of MetaboliteComponentSourceComments
Claviceps (ncbitaxon:5110) - PubMed (30061475)
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)
Dihydroergosine (CHEBI:198595) is a peptide ergot alkaloid (CHEBI:25904)
IUPAC Name 
(6aR,9S)-N-[(1S,2S,4R)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinoline-9-carboxamide
Manual XrefsDatabases
78439958ChemSpider