Metabolomics Structure Database

 
MW REGNO: 41501
Common Name:Bicine
Systematic Name:2-[bis(2-hydroxyethyl)amino]acetic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
163.0845 (neutral)    Calculate m/z:
Formula:C6H13NO4
InChIKey:FSVCELGFZIQNCK-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]
Massbank MS spectra:View MS spectra
SMILES:C(CO)N(CCO)CC(=O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:8761
CHEBI ID:39066
HMDB ID:HMDB0011727
Chemspider ID:8431
EPA CompTox DB:DTXCID1021669
Plant Metabolite Hub(Pmhub):MS000000941

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 155.88 Å3 molecule-1  
Toplogical Polar Sufrace Area: 81.00 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: -0.22  
Molar Refractivity: 40.70  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 5  

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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