Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38510
Common Name:	Acrylamide
Systematic Name:	prop-2-enamide
RefMet Name:	Acrylamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	71.0371 (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:	C3H5NO
InChIKey:	HRPVXLWXLXDGHG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Acrylic acids and derivatives [C0004450]
ClassyFire direct parent:	Acrylic acids and derivatives [C0004450]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=CC(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6579
CHEBI ID:	28619
HMDB ID:	HMDB0004296
KEGG ID:	C01659
Chemspider ID:	6331
BMRB ID:	bmse000392
MetaCyc ID:	ACRYLAMIDE
NP-MRD ID(NMR):	NP0000719
EPA CompTox DB:	DTXCID6027
Plant Metabolite Hub(Pmhub):	MS000017306

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	74.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.09 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	-0.34
Molar Refractivity:	19.39
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