Metabolomics Structure Database

 
MW REGNO: 50967
Common Name:L-homocysteine
Systematic Name:(2S)-2-amino-4-sulfanylbutanoic acid
RefMet Name:Homocysteine
Synonyms:Hcy [PubChem Synonyms]
Exact Mass:
135.0354 (neutral)    Calculate m/z:
Formula:C4H9NO2S
InChIKey:FFFHZYDWPBMWHY-VKHMYHEASA-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:N[C@@H](CCS)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:91552
CHEBI ID:17588
HMDB ID:HMDB0000742
KEGG ID:C00155
MetaCyc ID:HOMO-CYS
NP-MRD ID(NMR):NP0001013
Plant Metabolite Hub(Pmhub):MS000000355

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 122.21 Å3 molecule-1  
Toplogical Polar Sufrace Area: 63.32 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 0.29  
Molar Refractivity: 35.08  
Fraction sp3 Carbons: 0.75  
sp3 Carbons: 3  

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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