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CHEBI:191570 - Somniferine

ChEBI IDCHEBI:191570
ChEBI NameSomniferine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H36N2O7
Net Charge0
Average Mass608.691
Monoisotopic Mass608.25225
SMILES[H][C@@]12Oc3c(O)ccc4c3[C@@]13CCN(C)[C@]([H])(C4)[C@]3(O)C=C([C@@H]1C[C@@]34C5=CC=C(OC)[C@]3([H])Oc3c(OC)ccc(c34)C[C@@]5([H])N1C)C2=O
InChIInChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1
InChIKeyJQGBUIZIHWUPHT-CSVNJIPGSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
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)
Somniferine (CHEBI:191570) is a morphinane alkaloid (CHEBI:25418)
IUPAC Name 
(4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-2-yl]-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-7-one
Manual XrefsDatabases
HMDB0038585HMDB
35014610ChemSpider