Metabolomics Structure Database

 
MW REGNO: 37173
Common Name:Sarcosine
Systematic Name:2-(methylamino)acetic acid
RefMet Name:Sarcosine
Synonyms: [PubChem Synonyms]
Exact Mass:
89.0477 (neutral)    Calculate m/z:
Formula:C3H7NO2
InChIKey:FSYKKLYZXJSNPZ-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Alpha amino acids [C0002404]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CNCC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:1088
CHEBI ID:15611
HMDB ID:HMDB0000271
KEGG ID:C00213
Chemspider ID:1057
METLIN ID:51
BMRB ID:bmse000160
MetaCyc ID:SARCOSINE
NP-MRD ID(NMR):NP0000314
Plant Metabolite Hub(Pmhub):MS000007721

Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 86.40 Å3 molecule-1  
Toplogical Polar Sufrace Area: 49.33 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: -0.42  
Molar Refractivity: 22.05  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 2  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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

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