Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46444
Common Name:	Isoquinoline
Systematic Name:	isoquinoline
RefMet Name:	Isoquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	129.0578 (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:	C9H7N
InChIKey:	AWJUIBRHMBBTKR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Isoquinolines and derivatives [C0002566]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2cnccc2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8405
CHEBI ID:	16092
HMDB ID:	HMDB0034244
KEGG ID:	C06323
Chemspider ID:	8098
MetaCyc ID:	ISOQUINOLINE
EPA CompTox DB:	DTXCID0027644
Plant Metabolite Hub(Pmhub):	MS000006897

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