Metabolomics Structure Database

 
MW REGNO: 38074
Common Name:L-Homocysteic acid
Systematic Name:(2S)-2-amino-4-sulfobutanoic acid
RefMet Name:Homocysteic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
183.0201 (neutral)    Calculate m/z:
Formula:C4H9NO5S
InChIKey:VBOQYPQEPHKASR-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:C(CS(=O)(=O)O)[C@@H](C(=O)O)N
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:177491
CHEBI ID:488363
HMDB ID:HMDB0002205
KEGG ID:C16511
Chemspider ID:154529
METLIN ID:6545
NP-MRD ID(NMR):NP0000639
Plant Metabolite Hub(Pmhub):MS000010771

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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