RefMet Compound Details

MW structure37361 (View MW Metabolite Database details)
RefMet nameHomocystine
Systematic name2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid
SMILESN[C@@H](CCSSCCC(N)C(O)=O)C(O)=O
Sum CompositionHomocystine View other entries in RefMet with this sum composition
Exact mass268.055148 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC8H16N2O4S2View other entries in RefMet with this formula
InChIInChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6?/m0/s1
InChIKeyZTVZLYBCZNMWCF-ZBHICJROSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID69382
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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