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
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinolones and derivatives
ClassyFire direct parent:	Hydroxyquinolones
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.