Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69244
Common Name:	Lophocerine
Systematic Name:	1-isobutyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
RefMet Name:	Lophocerine
Synonyms:	AC1L9CKZ; C09571; AKOS004902384 [PubChem Synonyms]
Exact Mass:	249.1729 (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:	C15H23NO2
InChIKey:	GEHUGSUAESFIIV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrahydroisoquinolines [C0002955]
ClassyFire subclass:	Tetrahydroisoquinolines [C0002955]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(C)CC1c2cc(c(cc2CCN1C)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442313
KEGG ID:	C09571
EPA CompTox DB:	DTXCID10964285
Plant Metabolite Hub(Pmhub):	MS000020836

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