Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51013
Common Name:	Quinoline-2,8-diol
Systematic Name:	quinoline-2,8-diol
RefMet Name:	Quinoline-2,8-diol
Synonyms:	2,8-Quinolinediol; 8-Hydroxycarbostyril; 8-Hydroxycarbostyryl; quinoline-2,8-diol [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:	ZXZKYYHTWHJHFT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinolones and derivatives [C0000056]
ClassyFire direct parent:	Hydroxyquinolones [C0001714]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc2ccc(nc2c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	97250
CHEBI ID:	17715
HMDB ID:	HMDB0240311
MetaCyc ID:	QUINOLIN-28-DIOL
Plant Metabolite Hub(Pmhub):	MS000007964

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