Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58779
Common Name:	Ethylnitronate
Systematic Name:	[ethylidene(oxido)-lambda(5)-azanyl]oxidanide
RefMet Name:	Ethylnitronate
Synonyms:	Ethanenitronate; Nitroethane aci-anion; Nitroethane anion; aci-Nitroethane ion(1-); ethylnitronate [PubChem Synonyms]
Exact Mass:	74.0242 (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:	C2H4NO2
InChIKey:	YERBBVNYIKLXDM-UHFFFAOYSA-N
ClassyFire superclass:	Organic 1,3-dipolar compounds
ClassyFire class:	Allyl-type 1,3-dipolar organic compounds
ClassyFire subclass:	Organic nitro compounds
ClassyFire direct parent:	C-nitro compounds
SMILES:	CC=[N+]([O-])[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5748355
CHEBI ID:	55327
MetaCyc ID:	CPD-320
Plant Metabolite Hub(Pmhub):	MS000026349

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	67.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.13 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	0.09
Molar Refractivity:	18.73
Fraction sp3 Carbons:	0.50
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
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.