Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38463
Common Name:	1-Benzyl-1,2,3,4-tetrahydroisoquinoline
Systematic Name:	1-benzyl-1,2,3,4-tetrahydroisoquinoline
RefMet Name:	1-Benzyl-1,2,3,4-tetrahydroisoquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	223.1361 (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:	C16H17N
InChIKey:	YRYCIFUZSUMAAY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Benzylisoquinolines [C0000054]
ClassyFire direct parent:	Benzylisoquinolines [C0000054]
SMILES:	c1ccc(cc1)CC1c2ccccc2CCN1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	98468
CHEBI ID:	16804
HMDB ID:	HMDB0004087
KEGG ID:	C05201
Chemspider ID:	88923
EPA CompTox DB:	DTXCID10813365
Plant Metabolite Hub(Pmhub):	MS000018608

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