Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49835
Common Name:	1-hydroxy-2-naphthoate
Systematic Name:	1-oxidanylnaphthalene-2-carboxylic acid
RefMet Name:	1-Hydroxy-2-naphthoate
Synonyms:	1-hydroxy-2-naphthoic acid [PubChem Synonyms]
Exact Mass:	188.0473 (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:	C11H8O3
InChIKey:	SJJCQDRGABAVBB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalenecarboxylic acids and derivatives [C0001871]
ClassyFire direct parent:	Naphthalenecarboxylic acids [C0002421]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)ccc(c2O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6844
CHEBI ID:	36108
HMDB ID:	HMDB0243892
KEGG ID:	C03203
BMRB ID:	bmse000689
NP-MRD ID(NMR):	NP0002851
Plant Metabolite Hub(Pmhub):	MS000008470

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	162.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	2.24
Molar Refractivity:	52.57
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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