Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69163
Common Name:	Adlumine
Systematic Name:	(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
RefMet Name:	Adlumine
Synonyms:	D-Adlumine; O-Methylcorledine; Adlumine [MI]; (+)-Adlumine [PubChem Synonyms]
Exact Mass:	383.1369 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H21NO6
InChIKey:	SZDGAZFTAUFFQH-OALUTQOASA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Phthalide isoquinolines [C0002188]
ClassyFire subclass:	Phthalide isoquinolines [C0002188]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CCc2cc(c(cc2[C@H]1[C@@H]1c2ccc3c(c2C(=O)O1)OCO3)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442155
CHEBI ID:	9
KEGG ID:	C09324
Plant Metabolite Hub(Pmhub):	MS000020619

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y