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Showing metabocard for S-(2-Oxo-2-carboxyethyl)homocysteine (HMDB0240387)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-08-22 16:08:47 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240387
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-(2-Oxo-2-carboxyethyl)homocysteine
Description(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on (2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid.
Structure
Data?1566491890
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)


  Mrv1652308221918092D          

 14 13  0  0  0  0            999 V2000
    6.7037   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -7.6912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -7.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7050   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4195   -7.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7050   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -6.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -7.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -6.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
  7 11  1  6  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

HMDB0240387
     RDKit          3D
S-(2-Oxo-2-carboxyethyl)homocysteine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.8926   -0.0037   -2.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.0534   -0.6818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2222   -0.3057    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    0.7558    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    0.4305    1.4140 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.0667    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.0445   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -2.1530   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.1169   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    1.2538   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.0009   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    1.0969   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    2.0366   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    1.1670    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.9618   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.4907   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -0.9864   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.3078    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.2958    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.7301    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.7565   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.3975    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.8726    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.1404   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.4726    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  6
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
 11 24  1  0
 14 25  1  0
M  END
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3D SDF for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)


  Mrv1652308221918092D          

 14 13  0  0  0  0            999 V2000
    6.7037   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -7.6912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -7.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7050   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4195   -7.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7050   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -6.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -7.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -6.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
  7 11  1  6  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240387

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCSCC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1

> <INCHI_KEY>
UOFMKTXZJFSKPW-BYPYZUCNSA-N

> <FORMULA>
C7H11NO5S

> <MOLECULAR_WEIGHT>
221.23

> <EXACT_MASS>
221.035793632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.703858363005942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-2.904778108914522

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.161453534327216

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7421235273995688

> <JCHEM_PKA_STRONGEST_BASIC>
9.302309721747179

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
49.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

HMDB0240387
     RDKit          3D
S-(2-Oxo-2-carboxyethyl)homocysteine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.8926   -0.0037   -2.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.0534   -0.6818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2222   -0.3057    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    0.7558    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    0.4305    1.4140 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.0667    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.0445   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -2.1530   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.1169   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    1.2538   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.0009   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    1.0969   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    2.0366   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    1.1670    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.9618   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.4907   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -0.9864   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.3078    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.2958    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.7301    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.7565   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.3975    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.8726    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.1404   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.4726    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  6
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
 11 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0      12.514 -13.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.847 -14.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.181 -13.587   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      16.515 -14.357   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      17.848 -13.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.182 -14.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.516 -13.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.849 -14.357   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.183 -13.587   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.849 -15.897   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      20.516 -12.047   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      11.180 -14.357   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.514 -12.047   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.847 -15.897   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

COMPND    HMDB0240387
HETATM    1  N1  UNL     1      -1.893  -0.004  -2.058  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.346  -0.053  -0.682  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.222  -0.306   0.276  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.127   0.756   0.202  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.166   0.431   1.414  1.00  0.00           S  
HETATM    6  C4  UNL     1       2.034  -1.067   1.039  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.954  -1.044  -0.105  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.475  -2.153  -0.414  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.291   0.117  -0.869  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.831   1.254  -0.566  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.147   0.001  -1.978  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.175   1.097  -0.328  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.532   2.037  -1.060  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.639   1.167   1.009  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.699  -0.962  -2.456  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.607   0.491  -2.667  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.004  -0.986  -0.611  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.587  -0.308   1.313  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.779  -1.296   0.058  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.576   1.730   0.412  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.252   0.757  -0.855  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.586  -1.398   1.965  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.269  -1.873   0.852  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.149   0.140  -1.821  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.969   1.473   1.707  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8    8    9
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   13   14
CONECT   14   25
END
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SMILES for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

N[C@@H](CCSCC(=O)C(O)=O)C(O)=O
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INCHI for HMDB0240387 (S-(2-Oxo-2-carboxyethyl)homocysteine)

InChI=1S/C7H11NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-2-Amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoateGenerator
(2S)-2-Amino-4-[(2-carboxy-2-oxoethyl)sulphanyl]butanoateGenerator
(2S)-2-Amino-4-[(2-carboxy-2-oxoethyl)sulphanyl]butanoic acidGenerator
OCEHCHMDB
S-(2-Carboxy-2-oxoethyl)-L-homocysteineHMDB
S-(2-Oxo-2-carboxyethyl) homocysteineHMDB
S-(2-Oxo-2-carboxyethyl)-L-homocysteineHMDB
S-(2-Oxo-2-carboxyethyl)homocysteineHMDB
Chemical FormulaC7H11NO5S
Average Molecular Weight221.23
Monoisotopic Molecular Weight221.035793632
IUPAC Name(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid
Traditional Name(2S)-2-amino-4-[(2-carboxy-2-oxoethyl)sulfanyl]butanoic acid
CAS Registry Number87458-25-1
SMILES
N[C@@H](CCSCC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H11NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1
InChI KeyUOFMKTXZJFSKPW-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Thia fatty acid
  • Short-chain keto acid
  • Fatty acyl
  • Keto acid
  • Dicarboxylic acid or derivatives
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Amino acid
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.6ALOGPS
logP-2.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.16 m³·mol⁻¹ChemAxon
Polarizability20.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.7630932474
DeepCCS[M-H]-141.39530932474
DeepCCS[M-2H]-176.81230932474
DeepCCS[M+Na]+152.24430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(2-Oxo-2-carboxyethyl)homocysteineN[C@@H](CCSCC(=O)C(O)=O)C(O)=O2945.1Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteineN[C@@H](CCSCC(=O)C(O)=O)C(O)=O1660.9Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteineN[C@@H](CCSCC(=O)C(O)=O)C(O)=O2187.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O1995.9Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCSCC(=O)C(=O)O2025.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #3C[Si](C)(C)OC(=CSCC[C@H](N)C(=O)O)C(=O)O2136.9Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TMS,isomer #4C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O2098.6Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O[Si](C)(C)C2033.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O)O[Si](C)(C)C2132.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #3C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O2083.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](N)CCSC=C(O[Si](C)(C)C)C(=O)O2153.1Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #5C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O[Si](C)(C)C2102.8Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #6C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O2229.8Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TMS,isomer #7C[Si](C)(C)N([C@@H](CCSCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C2209.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2095.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2085.1Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3025.5Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2093.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2088.0Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2473.3Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2190.4Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2116.0Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2800.2Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2191.9Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2156.9Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2643.7Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2241.6Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2198.9Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2766.0Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2230.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2151.5Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2666.4Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #7C[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2348.5Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #7C[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2270.8Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TMS,isomer #7C[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2927.0Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2171.9Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2142.9Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2395.9Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2230.8Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2184.7Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2324.1Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2309.9Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2241.6Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2565.1Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2368.5Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2274.6Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2593.2Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2313.6Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2232.4Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2303.9Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O2259.6Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSCC(=O)C(=O)O2289.5Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CSCC[C@H](N)C(=O)O)C(=O)O2389.0Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O2331.7Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2493.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2586.0Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2561.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2628.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2605.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2676.6Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CCSCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2677.6Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2770.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2597.7Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3122.6Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2793.5Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2657.9Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CCSCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2786.3Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2857.0Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2603.5Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2960.5Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.7Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2707.7Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2868.1Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2902.3Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2656.5Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2945.1Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2940.9Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2728.1Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2875.3Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3024.7Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2734.8Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3037.3Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3040.8Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2757.7Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2811.9Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3156.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2895.7Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2768.2Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3205.0Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2836.4Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2867.2Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3256.2Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2889.0Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCSC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2897.6Standard polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3427.5Semi standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2960.2Standard non polar33892256
S-(2-Oxo-2-carboxyethyl)homocysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2801.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 10V, Positive-QTOFsplash10-0fna-0920000000-0e80d86df3dac2e3c6d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 20V, Positive-QTOFsplash10-0udr-7900000000-6ebd47ad264d7ebe52e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 40V, Positive-QTOFsplash10-000i-9000000000-5de9348bf0b83ba402aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 10V, Negative-QTOFsplash10-00xr-5920000000-8b64383a772d3184f5862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 20V, Negative-QTOFsplash10-00si-5900000000-438d5f562145770f890c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(2-Oxo-2-carboxyethyl)homocysteine 40V, Negative-QTOFsplash10-0089-9000000000-089c2f2e1cf278d4d2eb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCystathioninuria details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID67033211
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54363604
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Okada T, Takechi T, Wakiguchi H, Kurashige T, Sugahara K, Kodama H: Identification of new cystathionine mono-oxo acids, S-(3-oxo-3-carboxy-n-propyl) cysteine and S-(2-oxo-2-carboxyethyl) homocysteine, in the urine of a patient with cystathioninuria. Arch Biochem Biophys. 1993 Sep;305(2):385-91. [PubMed:8373176 ]