Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67939
Common Name:	Xanthurenic acid 8-methyl ether
Systematic Name:	8-methoxy-4-oxo-1H-quinoline-2-carboxylic acid
Synonyms:	Xanthurenic acid-8-methyl ether; 8-Methoxy-4-hydroxyquinoline-2-carboxylic acid; 4-Hydroxy-8-methoxyquinaldic acid; 8-Methyl ether of xanthurenic acid; Quinaldic acid, 4-hydroxy-8-methoxy- [PubChem Synonyms]
Exact Mass:	219.0532 (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:	C11H9NO4
InChIKey:	BXZSKDOPGDPDEG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinoline carboxylic acids [C0002552]
ClassyFire direct parent:	Quinoline carboxylic acids [C0002552]
SMILES:	COc1cccc2c(=O)cc(C(=O)O)[nH]c12
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	182.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	79.39 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.98
Molar Refractivity:	58.12
Fraction sp3 Carbons:	0.09
sp3 Carbons:	1

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