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CHEBI:169759 - O-Methylsomniferine

ChEBI IDCHEBI:169759
ChEBI NameO-Methylsomniferine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H38N2O7
Net Charge0
Average Mass622.718
Monoisotopic Mass622.26790
SMILES[H][C@@]12Oc3c(OC)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/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1
InChIKeyZBLRQFTWSKSLFD-LKNBYEBDSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
O-Methylsomniferine (CHEBI:169759) 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-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-7-one
Manual XrefsDatabases
HMDB0038586HMDB
35014611ChemSpider