CHEBI:188627 - O-methylthalibrine

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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-methylthalibrine
ChEBI ID CHEBI:188627
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H46N2O6
Net Charge 0
Average Mass 638.805
Monoisotopic Mass 638.33559
InChI InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m0/s1
InChIKey UHYCXSGUNAWVBW-LQJZCPKCSA-N
SMILES O(C=1C=C2[C@@H](N(CCC2=CC1OC)C)CC3=CC(OC4=CC=C(C[C@@H]5N(CCC=6C5=CC(OC)=C(OC)C6)C)C=C4)=C(OC)C=C3)C
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
ChEBI Ontology
Outgoing O-methylthalibrine (CHEBI:188627) is a isoquinolines (CHEBI:24922)
IUPAC Name
(1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Manual Xref Database
161639 ChemSpider
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Registry Number Type Source
59654-05-6 CAS Registry Number ChemIDplus