Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63107
Common Name:	Isoquinoline-1,5-diol
Systematic Name:	isoquinoline-1,5-diol
RefMet Name:	Isoquinoline-1,5-diol
Synonyms:	1,5-dihydroxyisoquinoline; 5-hydroxy-1(2H)-isoquinolinone [PubChem Synonyms]
Exact Mass:	161.0477 (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:	C9H7NO2
InChIKey:	LFUJIPVWTMGYDG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Isoquinolones and derivatives [C0002054]
ClassyFire direct parent:	Isoquinolones and derivatives [C0002054]
SMILES:	c1cc2c(ccnc2O)c(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1340
CHEBI ID:	64044
HMDB ID:	HMDB0244237
Plant Metabolite Hub(Pmhub):	MS000001905

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