Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53280
Common Name:	Menadiol
Systematic Name:	2-methylnaphthalene-1,4-diol
RefMet Name:	Menadiol
Synonyms:	2-Methyl-1,4-naphthohydroquinone; 2-Methyl-1,4-naphthoquinol; 2-Methylhydronaphthoquinone; 2-Methylnaphthalene-1,4-diol; Dihydrovitamin K3; Menadiol; Methylnaphthohydroquinone; Reduced menadione; Reduced vitamin K3; Vitamin K3H2 [PubChem Synonyms]
Exact Mass:	174.0681 (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:	C11H10O2
InChIKey:	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthols and derivatives [C0002441]
ClassyFire direct parent:	Naphthols and derivatives [C0002441]
SMILES:	Cc1cc(c2ccccc2c1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10209
CHEBI ID:	6746
KEGG ID:	C07126
MetaCyc ID:	MENADIOL
EPA CompTox DB:	DTXCID703247
Plant Metabolite Hub(Pmhub):	MS000019467

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	156.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	2.56
Molar Refractivity:	52.01
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