Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51959
Common Name:	Methylazoxymethanol
Systematic Name:	(methyl-ONN-azoxy)methanol
RefMet Name:	Methylazoxymethanol
Synonyms:	methylazoxymethanol [PubChem Synonyms]
Exact Mass:	90.0429 (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:	C2H6N2O2
InChIKey:	BJNBRIBHKLJMAG-ARJAWSKDSA-N
ClassyFire superclass:	Organic 1,3-dipolar compounds
ClassyFire class:	Allyl-type 1,3-dipolar organic compounds
ClassyFire subclass:	Azoxy compounds
ClassyFire direct parent:	Azoxy compounds
SMILES:	C/[N+](=N/CO)/[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6433205
CHEBI ID:	29323
EPA CompTox DB:	DTXCID9015076
Plant Metabolite Hub(Pmhub):	MS000017552

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	80.10 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.66 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	-0.47
Molar Refractivity:	19.07
Fraction sp3 Carbons:	1.00
sp3 Carbons:	2

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.