CHEBI:169759 - O-Methylsomniferine

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name O-Methylsomniferine
ChEBI ID CHEBI:169759
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H38N2O7
Net Charge 0
Average Mass 622.718
Monoisotopic Mass 622.26790
InChI InChI=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
InChIKey ZBLRQFTWSKSLFD-LKNBYEBDSA-N
SMILES O1[C@@]2([C@]34[C@](O)([C@](N(CC3)C)(CC5=C4C1=C(OC)C=C5)[H])C=C([C@H]6N([C@]7(C=8[C@]9(C6)[C@@](OC=%10C9=C(C7)C=CC%10OC)(C(OC)=CC8)[H])[H])C)C2=O)[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
35014611 ChemSpider
HMDB0038586 HMDB
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