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Showing metabocard for S-Cysteinosuccinic acid (HMDB0029418)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:30:18 UTC
Update Date2022-09-22 18:35:09 UTC
HMDB IDHMDB0029418
Secondary Accession Numbers
  • HMDB29418
Metabolite Identification
Common NameS-Cysteinosuccinic acid
DescriptionS-Cysteinosuccinic acid, also known as S-cysteinosuccinate or ADC, belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on S-Cysteinosuccinic acid.
Structure
Data?1582753415
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029418 (S-Cysteinosuccinic acid)


  Mrv0541 05061304462D          

 15 14  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
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3D MOL for HMDB0029418 (S-Cysteinosuccinic acid)

HMDB0029418
     RDKit          3D
S-Cysteinosuccinic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.0201   -1.6472    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.2501   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.5530    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.0394    1.2960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.2432   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -0.3032    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.7601    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -2.3851    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -2.4348    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.6678   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.0559   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    2.6392    0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    0.2876   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.4679   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.6072   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.7235    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -2.0357   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.1679   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.5946    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.5286    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.3341   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.1724    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.1744   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.3375   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.5670    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    2.1441    0.1339 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
  5 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
 12 25  1  0
 15 26  1  0
M  END
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3D SDF for HMDB0029418 (S-Cysteinosuccinic acid)


  Mrv0541 05061304462D          

 15 14  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029418

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSC(CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
XPKKFTKCRVIDAG-UHFFFAOYSA-N

> <FORMULA>
C7H11NO6S

> <MOLECULAR_WEIGHT>
237.23

> <EXACT_MASS>
237.030707779

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.527443243534172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-3.396525091529572

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7469468649438293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.649191277949932

> <JCHEM_PKA_STRONGEST_BASIC>
9.14023551771947

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
49.636100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029418 (S-Cysteinosuccinic acid)

HMDB0029418
     RDKit          3D
S-Cysteinosuccinic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.0201   -1.6472    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.2501   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.5530    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.0394    1.2960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.2432   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -0.3032    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.7601    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -2.3851    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -2.4348    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.6678   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    2.0559   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    2.6392    0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    0.2876   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.4679   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.6072   -0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.7235    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -2.0357   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.1679   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.5946    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.5286    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.3341   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.1724    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.1744   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.3375   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.5670    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    2.1441    0.1339 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
  5 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
 12 25  1  0
 15 26  1  0
M  END
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PDB for HMDB0029418 (S-Cysteinosuccinic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.588   1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.255   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255   4.207   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.746   0.357   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       6.256   1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.922   4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.414   1.897   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.080   4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.921   4.977   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.588   4.977   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       0.921   1.897   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    3   15                                                       
CONECT    3    2    6    8                                                  
CONECT    4    1    7   15                                                  
CONECT    5    1    9   10                                                  
CONECT    6    3   11   12                                                  
CONECT    7    4   13   14                                                  
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    2    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0029418 (S-Cysteinosuccinic acid)

COMPND    HMDB0029418
HETATM    1  N1  UNL     1       2.020  -1.647   0.277  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.919  -0.250  -0.071  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.219   0.553   1.004  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.461  -0.039   1.296  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.525   0.243  -0.135  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.904  -0.303   0.203  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.764  -1.760   0.488  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.804  -2.385   0.792  1.00  0.00           O  
HETATM    9  O2  UNL     1      -1.565  -2.435   0.433  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.608   1.668  -0.507  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.238   2.056  -1.644  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.091   2.639   0.357  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.284   0.288  -0.222  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.271  -0.468  -0.028  1.00  0.00           O  
HETATM   15  O6  UNL     1       3.556   1.607  -0.573  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.273  -1.724   1.293  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.841  -2.036  -0.248  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.403  -0.168  -1.053  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.142   1.595   0.641  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.844   0.529   1.899  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.101  -0.334  -0.974  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.263   0.172   1.127  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.573  -0.174  -0.657  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.906  -2.338  -0.339  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.033   2.567   0.767  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.063   2.144   0.134  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6   10   21
CONECT    6    7   22   23
CONECT    7    8    8    9
CONECT    9   24
CONECT   10   11   11   12
CONECT   12   25
CONECT   13   14   14   15
CONECT   15   26
END
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SMILES for HMDB0029418 (S-Cysteinosuccinic acid)

NC(CSC(CC(O)=O)C(O)=O)C(O)=O
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INCHI for HMDB0029418 (S-Cysteinosuccinic acid)

InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
S-CysteinosuccinateGenerator
((2-Amino-2-carboxyethyl)thio)-butanedioic acidHMDB
2-Amino-3-(1,2-dicarboxyethylthio)propanoic acidHMDB
ADCHMDB
KI-IIHMDB
S-(1,2-Dicarboxyethyl)cysteineHMDB
[(2-Amino-2-carboxyethyl)thio]butanedioic acid, 9ciHMDB
[(2-Amino-2-carboxyethyl)thio]succinic acid, 8ciHMDB
2-[(2-Amino-2-carboxyethyl)sulfanyl]butanedioateHMDB
2-[(2-Amino-2-carboxyethyl)sulphanyl]butanedioateHMDB
2-[(2-Amino-2-carboxyethyl)sulphanyl]butanedioic acidHMDB
Chemical FormulaC7H11NO6S
Average Molecular Weight237.23
Monoisotopic Molecular Weight237.030707779
IUPAC Name2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid
Traditional Name2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid
CAS Registry Number34317-60-7
SMILES
NC(CSC(CC(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
InChI KeyXPKKFTKCRVIDAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Thia fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Thioether
  • Dialkylthioether
  • Sulfenyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point132 - 134 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.4 g/LALOGPS
logP-3.1ALOGPS
logP-3.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.65ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.92 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.64 m³·mol⁻¹ChemAxon
Polarizability21.53 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
DarkChem[M+H]+153.04431661259
DarkChem[M-H]-146.64231661259
DeepCCS[M+H]+146.70630932474
DeepCCS[M-H]-142.87730932474
DeepCCS[M-2H]-179.99930932474
DeepCCS[M+Na]+155.66330932474
AllCCS[M+H]+149.232859911
AllCCS[M+H-H2O]+146.032859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.132859911
AllCCS[M-H]-146.232859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-148.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.47 minutes32390414
Predicted by Siyang on May 30, 202211.2297 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.12 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid348.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid867.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid333.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid86.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid290.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid263.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)825.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid663.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid56.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid998.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate840.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA246.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water631.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Cysteinosuccinic acidNC(CSC(CC(O)=O)C(O)=O)C(O)=O3373.7Standard polar33892256
S-Cysteinosuccinic acidNC(CSC(CC(O)=O)C(O)=O)C(O)=O1655.4Standard non polar33892256
S-Cysteinosuccinic acidNC(CSC(CC(O)=O)C(O)=O)C(O)=O2252.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Cysteinosuccinic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O)C(=O)O2133.8Semi standard non polar33892256
S-Cysteinosuccinic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(N)C(=O)O2123.2Semi standard non polar33892256
S-Cysteinosuccinic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CSC(CC(=O)O)C(=O)O2126.5Semi standard non polar33892256
S-Cysteinosuccinic acid,1TMS,isomer #4C[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O)C(=O)O2169.4Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C(=O)O2112.7Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O)C(=O)O[Si](C)(C)C2099.5Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #3C[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O2207.0Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CSC(CC(=O)O)C(=O)O[Si](C)(C)C2123.6Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #5C[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O2197.9Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #6C[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C2185.2Semi standard non polar33892256
S-Cysteinosuccinic acid,2TMS,isomer #7C[Si](C)(C)N(C(CSC(CC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C2363.8Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2114.3Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #2C[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2160.3Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #3C[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2185.6Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)CC(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2364.0Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #5C[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2171.8Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2378.7Semi standard non polar33892256
S-Cysteinosuccinic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C(CSC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2362.1Semi standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #1C[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2194.2Semi standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #1C[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2179.3Standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2339.6Semi standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)CC(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2293.9Standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2352.8Semi standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2280.9Standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2348.9Semi standard non polar33892256
S-Cysteinosuccinic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2264.0Standard non polar33892256
S-Cysteinosuccinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2354.1Semi standard non polar33892256
S-Cysteinosuccinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2294.9Standard non polar33892256
S-Cysteinosuccinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O)C(=O)O2384.7Semi standard non polar33892256
S-Cysteinosuccinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)SCC(N)C(=O)O2375.4Semi standard non polar33892256
S-Cysteinosuccinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CSC(CC(=O)O)C(=O)O2374.5Semi standard non polar33892256
S-Cysteinosuccinic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O)C(=O)O2411.9Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2592.0Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2590.8Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2631.2Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)CSC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2594.1Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2634.7Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2628.3Semi standard non polar33892256
S-Cysteinosuccinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(CSC(CC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2769.0Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2778.2Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2842.7Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2852.0Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2996.7Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2849.6Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2994.0Semi standard non polar33892256
S-Cysteinosuccinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CSC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2987.2Semi standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)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)C3032.8Semi standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CSC(CC(=O)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)C2893.0Standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(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)C(=O)O3222.9Semi standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(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)C(=O)O2973.6Standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3208.2Semi standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2953.4Standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3211.3Semi standard non polar33892256
S-Cysteinosuccinic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2952.0Standard non polar33892256
S-Cysteinosuccinic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(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)C(=O)O[Si](C)(C)C(C)(C)C3405.3Semi standard non polar33892256
S-Cysteinosuccinic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(SCC(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)C(=O)O[Si](C)(C)C(C)(C)C3130.8Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000513
KNApSAcK IDC00054262
Chemspider ID148313
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169591
PDB IDNot Available
ChEBI ID157780
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1809261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .