Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51042
Common Name:	Methanol
Systematic Name:	methanol
RefMet Name:	Methanol
Synonyms:	CH3OH; MeOH; Methylalkohol; carbinol; methanol; wood alcohol; wood naphtha; wood spirit [PubChem Synonyms]
Exact Mass:	32.0262 (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:	CH4O
InChIKey:	OKKJLVBELUTLKV-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Primary alcohols [C0000286]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CO
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	887
CHEBI ID:	17790
HMDB ID:	HMDB0001875
KEGG ID:	C00132
BMRB ID:	bmse000294
MetaCyc ID:	METOH
NP-MRD ID(NMR):	NP0000217
EPA CompTox DB:	DTXCID801731
Plant Metabolite Hub(Pmhub):	MS000016805

Calculated physicochemical properties (?):

Heavy Atoms:	2
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	34.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	-0.39
Molar Refractivity:	8.14
Fraction sp3 Carbons:	1.00
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