Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201136
Common Name:	Dehydrosalsolidine
Systematic Name:	6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline
RefMet Name:	Dehydrosalsolidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	205.1103 (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:	C12H15NO2
InChIKey:	VASUQTGZAPZKFK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dihydroisoquinolines
ClassyFire direct parent:	Dihydroisoquinolines
MoNA MS spectra:	View MS spectra
SMILES:	CC1=NCCc2cc(c(cc12)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	22652
CHEBI ID:	181377
Chemspider ID:	21233
Plant Metabolite Hub(Pmhub):	MS000014031

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