Hmdb loader

Showing metabocard for S-(3-Oxo-3-carboxy-n-propyl)cysteine (HMDB0002135)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:38 UTC
Update Date2021-09-14 15:00:08 UTC
HMDB IDHMDB0002135
Secondary Accession Numbers
  • HMDB02135
Metabolite Identification
Common NameS-(3-Oxo-3-carboxy-n-propyl)cysteine
DescriptionS-(3-Oxo-3-carboxy-n-propyl)cysteine, also known as OCPC, belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. Based on a literature review very few articles have been published on S-(3-Oxo-3-carboxy-n-propyl)cysteine.
Structure
Data?1582752231
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)


  Mrv1652303062020142D          

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -7.2787    0.0000 S   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
M  END
Download

3D MOL for HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)

HMDB0002135
     RDKit          3D
S-(3-Oxo-3-carboxy-n-propyl)cysteine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.5624   -0.9746   -1.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -0.3728    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0668    1.0815    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.1423   -0.6830 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    0.3838    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.4667   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.1501    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.6388    1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -0.1754   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    0.3147   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7429    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.4012    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.0660    1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.9439    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.3995   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.9600   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -0.9052    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.6680   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    1.4773    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.9576    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -0.6703    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.0404   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.5631   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -0.1468    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -1.5991   -0.6045 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  1
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 11 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)


  Mrv1652303062020142D          

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -7.2787    0.0000 S   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
M  END
> <DATABASE_ID>
HMDB0002135

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MXVUEJUCBIAFCN-BYPYZUCNSA-N

> <FORMULA>
C7H11NO5S

> <MOLECULAR_WEIGHT>
221.23

> <EXACT_MASS>
221.035793632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.666354033918754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-oxobutanoic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-2.6801036314833007

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1965969992774332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7640168959213605

> <JCHEM_PKA_STRONGEST_BASIC>
8.941749339710118

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
49.05380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)

HMDB0002135
     RDKit          3D
S-(3-Oxo-3-carboxy-n-propyl)cysteine
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.5624   -0.9746   -1.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -0.3728    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0668    1.0815    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.1423   -0.6830 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    0.3838    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.4667   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.1501    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.6388    1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -0.1754   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    0.3147   -1.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.7429    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.4012    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.0660    1.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.9439    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.3995   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.9600   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -0.9052    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.6680   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    1.4773    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.9576    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -0.6703    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.0404   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.5631   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -0.1468    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -1.5991   -0.6045 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  1
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 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 HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         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  C   UNK     0      16.515 -14.357   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      17.848 -13.587   0.000  0.00  0.00           S+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    4    6                                                       
CONECT    6    5    7                                                       
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 HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)

COMPND    HMDB0002135
HETATM    1  N1  UNL     1      -2.562  -0.975  -1.112  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.486  -0.373   0.199  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.067   1.082   0.104  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.444   1.142  -0.683  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.817   0.384   0.364  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.145   0.467  -0.361  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.241  -0.150   0.461  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.986  -0.639   1.590  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.595  -0.175  -0.065  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.866   0.315  -1.209  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.601  -0.743   0.697  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.826  -0.401   0.815  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.044   0.066   1.966  1.00  0.00           O  
HETATM   14  O5  UNL     1      -4.890  -0.944   0.144  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.141  -0.400  -1.765  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.587  -0.960  -1.499  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.727  -0.905   0.797  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.781   1.668  -0.507  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.053   1.477   1.147  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.907   0.958   1.321  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.518  -0.670   0.539  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.070  -0.040  -1.347  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.369   1.563  -0.474  1.00  0.00           H  
HETATM   24  H10 UNL     1       6.211  -0.147   1.257  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.716  -1.599  -0.605  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6   20   21
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 HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)

N[C@@H](CSCCC(=O)C(O)=O)C(O)=O
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INCHI for HMDB0002135 (S-(3-Oxo-3-carboxy-n-propyl)cysteine)

InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(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
4-[(2-Amino-2-carboxyethyl)sulfanyl]-2-oxobutanoateHMDB
4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoateHMDB
4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoic acidHMDB
4-[[(2R)-2-Amino-2-carboxyethyl]thio]-2-oxobutanoic acidHMDB
OCPCHMDB
S-(3-oxo-3-Carboxy-N-propyl) cysteineHMDB
S-(3-Oxo-3-carboxy-n-propyl)cysteineHMDB
Chemical FormulaC7H11NO5S
Average Molecular Weight221.23
Monoisotopic Molecular Weight221.035793632
IUPAC Name4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-oxobutanoic acid
Traditional Name4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-oxobutanoic acid
CAS Registry Number87458-26-2
SMILES
N[C@@H](CSCCC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1
InChI KeyMXVUEJUCBIAFCN-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • L-alpha-amino acid
  • 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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility5.24 g/LALOGPS
logP-2.6ALOGPS
logP-2.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.05 m³·mol⁻¹ChemAxon
Polarizability20.67 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]+140.92130932474
DeepCCS[M-H]-138.52530932474
DeepCCS[M-2H]-173.93530932474
DeepCCS[M+Na]+149.22330932474

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, 2022.1.53 minutes32390414
Predicted by Siyang on May 30, 202210.0018 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid354.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid686.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid293.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid45.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.9 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 Acid257.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)797.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid633.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid52.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid823.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid178.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate511.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA404.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water395.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(3-Oxo-3-carboxy-n-propyl)cysteineN[C@@H](CSCCC(=O)C(O)=O)C(O)=O2943.7Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteineN[C@@H](CSCCC(=O)C(O)=O)C(O)=O1647.7Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteineN[C@@H](CSCCC(=O)C(O)=O)C(O)=O2160.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CCSC[C@H](N)C(=O)O2017.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CSCCC(=O)C(=O)O2039.0Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #3C[Si](C)(C)OC(=CCSC[C@H](N)C(=O)O)C(=O)O2157.5Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #4C[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O2102.2Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CCSC[C@H](N)C(=O)O[Si](C)(C)C2062.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O)O[Si](C)(C)C2159.3Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #3C[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O2096.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H](N)CSCC=C(O[Si](C)(C)C)C(=O)O2164.6Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #5C[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C2129.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #6C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O2235.0Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #7C[Si](C)(C)N([C@@H](CSCCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C2222.9Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2105.2Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2081.2Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2931.3Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2133.9Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2086.0Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2516.7Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2206.4Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2110.1Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2795.2Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2204.5Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2171.6Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2634.4Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2233.6Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2191.8Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2758.5Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CSCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2248.6Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CSCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2169.4Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CSCCC(=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2654.8Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #7C[Si](C)(C)OC(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2346.6Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #7C[Si](C)(C)OC(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2282.4Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #7C[Si](C)(C)OC(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2886.0Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2173.1Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2153.4Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2402.4Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2250.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2207.1Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2318.9Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2286.2Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2257.0Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2540.5Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CSCC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2339.6Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CSCC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2293.9Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CSCC=C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2568.4Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2273.5Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2261.5Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2286.4Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[C@H](N)C(=O)O2295.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCCC(=O)C(=O)O2327.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCSC[C@H](N)C(=O)O)C(=O)O2405.9Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O2343.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2540.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2634.2Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2594.2Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2634.9Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2612.4Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2699.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CSCCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2702.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2786.9Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2627.4Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3056.8Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2822.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2680.5Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2808.3Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2903.8Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2631.9Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2964.2Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2943.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2754.3Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2864.4Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2912.5Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2691.7Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2948.2Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2972.6Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2770.7Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCCC(=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2871.3Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3031.1Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2800.3Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=CCSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3019.2Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCC=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)C3053.5Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCC=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)C2781.2Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSCC=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)C2818.8Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[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)C3175.2Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[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)C2942.8Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCSC[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)C2765.7Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[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)C3208.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[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)C2883.8Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[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)C2854.7Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC=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)C3249.7Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC=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)C2946.9Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSCC=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)C2884.7Standard polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[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)C3403.5Semi standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[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)C3005.4Standard non polar33892256
S-(3-Oxo-3-carboxy-n-propyl)cysteine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCSC[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)C2791.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(3-Oxo-3-carboxy-n-propyl)cysteine 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-(3-Oxo-3-carboxy-n-propyl)cysteine 10V, Positive-QTOFsplash10-05fr-3940000000-7344645407313d51c4042021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Oxo-3-carboxy-n-propyl)cysteine 20V, Positive-QTOFsplash10-0a4r-9600000000-f260f2eb54b3d35dec5c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Oxo-3-carboxy-n-propyl)cysteine 40V, Positive-QTOFsplash10-0a4i-9000000000-158072e09c4ed5338b562021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Oxo-3-carboxy-n-propyl)cysteine 10V, Negative-QTOFsplash10-0089-7900000000-7d7aea1c7a0708cfd0222021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Oxo-3-carboxy-n-propyl)cysteine 20V, Negative-QTOFsplash10-001i-9300000000-1c9f9ca65c0b0804f97a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(3-Oxo-3-carboxy-n-propyl)cysteine 40V, Negative-QTOFsplash10-001i-9000000000-7d171b1855dafaa57adf2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB022861
KNApSAcK IDNot Available
Chemspider ID13628297
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54097042
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 ]