Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67645
Common Name:	Heliamine
Systematic Name:	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
RefMet Name:	Heliamine
Synonyms:	6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline; BRN 0158809; 1,2,3,4-Tetrahydro-6,7-dimethoxyisoquinoline; ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY- [PubChem Synonyms]
Exact Mass:	193.1103 (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:	C11H15NO2
InChIKey:	CEIXWJHURKEBMQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrahydroisoquinolines [C0002955]
ClassyFire subclass:	Tetrahydroisoquinolines [C0002955]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1cc2CCNCc2cc1OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15623
CHEBI ID:	5637
KEGG ID:	C09460
EPA CompTox DB:	DTXCID0092326
Plant Metabolite Hub(Pmhub):	MS000020736

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