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Showing metabocard for 3-Mercaptolactate-cysteine disulfide (HMDB0006512)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 13:10:57 UTC
Update Date2021-09-14 15:19:58 UTC
HMDB IDHMDB0006512
Secondary Accession Numbers
  • HMDB06512
Metabolite Identification
Common Name3-Mercaptolactate-cysteine disulfide
Description3-mercaptolactate-cysteine disulfide is a compound analog of cysteine excreted in the urine of patients affected by Mercaptolactate-cysteine disulfiduria (MCDU, OMIM 249650 ), the product of disorder of sulfur amino acid metabolism and a reduced activity of the enzyme mercaptopyruvate sulfurtransferase (MST, EC 2.8.1.2). Reduction of protein in the diet, addition of pyridoxine or of neomycin did not affect the urinary excretion of beta-mercaptolactate-cysteine disulfide of a mentally defective patient who was excreting this mixed disulfide. Addition of cysteine to the diet did increase the excretion of this disulfide (PMID: 3888441 , 527218 , 6945862 , 5644041 ).
Structure
Data?1582752388
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)


  Mrv0541 02231220412D          

 14 13  0  0  1  0            999 V2000
   17.3510   -5.3996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -6.2246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -7.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4945   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -8.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2075   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0655   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0655   -4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
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3D MOL for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)

HMDB0006512
     RDKit          3D
3-Mercaptolactate-cysteine disulfide
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.3183    0.7255   -0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -0.5779    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6082   -0.7185    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.5917   -1.3165 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -0.8000   -0.8810 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.8232   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.6695   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    0.0879   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.1756    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.1591    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.3287    0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.6687    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -1.7204    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.4008    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    0.9392   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.4241    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -1.3563   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.7703    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.0565    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.4183   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.4160    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    1.6919   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    0.6929   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -2.0036    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.3199    1.3691 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  1  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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 14 25  1  0
M  END
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3D SDF for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)


  Mrv0541 02231220412D          

 14 13  0  0  1  0            999 V2000
   17.3510   -5.3996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -6.2246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -7.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4945   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -8.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2075   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0655   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0655   -4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006512

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1

> <INCHI_KEY>
MAFDYIDMXCXBRB-WUCPZUCCSA-N

> <FORMULA>
C6H11NO5S2

> <MOLECULAR_WEIGHT>
241.285

> <EXACT_MASS>
241.007863847

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.105696041289708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-3.6464472116655497

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.560210797648136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6834861757602564

> <JCHEM_PKA_STRONGEST_BASIC>
9.040677528575356

> <JCHEM_POLAR_SURFACE_AREA>
120.84999999999998

> <JCHEM_REFRACTIVITY>
53.21430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hcetc

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)

HMDB0006512
     RDKit          3D
3-Mercaptolactate-cysteine disulfide
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.3183    0.7255   -0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -0.5779    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6082   -0.7185    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.5917   -1.3165 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -0.8000   -0.8810 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.8232   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.6695   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    0.0879   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.1756    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.1591    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.3287    0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.6687    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -1.7204    1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.4008    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    0.9392   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.4241    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -1.3563   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.7703    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.0565    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.4183   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.4160    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    1.6919   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    0.6929   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -2.0036    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.3199    1.3691 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  1  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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      32.389 -10.079   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      32.389 -11.619   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      32.389 -14.699   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.390  -7.769   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.721 -16.239   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.056  -5.459   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.387 -13.929   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      32.389  -6.999   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      33.722  -7.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.722  -9.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.055 -13.929   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.055 -12.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.056  -6.999   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.721 -14.699   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1   12                                                       
CONECT    3   11                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   13                                                            
CONECT    7   14                                                            
CONECT    8    9                                                            
CONECT    9    8   10   13                                                  
CONECT   10    1    9                                                       
CONECT   11    3   12   14                                                  
CONECT   12    2   11                                                       
CONECT   13    4    6    9                                                  
CONECT   14    5    7   11                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)

COMPND    HMDB0006512
HETATM    1  N1  UNL     1      -3.318   0.726  -0.586  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.097  -0.578   0.015  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.608  -0.719   0.251  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.718  -0.592  -1.316  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.353  -0.800  -0.881  1.00  0.00           S  
HETATM    6  C3  UNL     1       2.033   0.823  -0.564  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.520   0.670  -0.251  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.186   0.088  -1.328  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.738  -0.176   0.936  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.226   0.159   2.026  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.493  -1.329   0.881  1.00  0.00           O  
HETATM   12  C6  UNL     1      -3.809  -0.669   1.290  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.748  -1.720   1.974  1.00  0.00           O  
HETATM   14  O5  UNL     1      -4.557   0.401   1.756  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.325   0.939  -0.643  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.875   1.424   0.065  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.463  -1.356  -0.654  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.454  -1.770   0.620  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.234  -0.056   1.031  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.003   1.418  -1.524  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.513   1.416   0.183  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.936   1.692  -0.024  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.183   0.693  -2.110  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.464  -2.004   0.129  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.441   1.320   1.369  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
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   13   14
CONECT   14   25
END
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SMILES for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)

N[C@@H](CSSCC(O)C(O)=O)C(O)=O
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INCHI for HMDB0006512 (3-Mercaptolactate-cysteine disulfide)

InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Mercaptolactate-cysteine disulphideGenerator
3-Mercaptolactic acid-cysteine disulfideGenerator
3-Mercaptolactic acid-cysteine disulphideGenerator
S-(2-Hydroxy-2-carboxyethylthio)cysteineMeSH
beta-Mercaptolactate cysteine disulfideMeSH
3-((2-Carboxy-2-hydroxyethyl)dithio)-L-alanineHMDB
HcetcHMDB
3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-hydroxypropanoateGenerator, HMDB
3-{[(2R)-2-amino-2-carboxyethyl]disulphanyl}-2-hydroxypropanoateGenerator, HMDB
3-{[(2R)-2-amino-2-carboxyethyl]disulphanyl}-2-hydroxypropanoic acidGenerator, HMDB
3-Mercaptolactate-cysteine disulfideMeSH
Chemical FormulaC6H11NO5S2
Average Molecular Weight241.285
Monoisotopic Molecular Weight241.007863847
IUPAC Name3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-hydroxypropanoic acid
Traditional Namehcetc
CAS Registry Number18841-42-4
SMILES
N[C@@H](CSSCC(O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1
InChI KeyMAFDYIDMXCXBRB-WUCPZUCCSA-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
  • Alpha-amino acid
  • L-alpha-amino acid
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Monosaccharide
  • Amino acid
  • Dialkyldisulfide
  • Organic disulfide
  • Secondary alcohol
  • Carboxylic acid
  • Sulfenyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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 Solubility28.3 g/LALOGPS
logP-3.1ALOGPS
logP-3.6ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)9.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.85 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.21 m³·mol⁻¹ChemAxon
Polarizability22.11 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]+154.29531661259
DarkChem[M-H]-148.0331661259
DeepCCS[M+H]+141.34530932474
DeepCCS[M-H]-138.20230932474
DeepCCS[M-2H]-175.14730932474
DeepCCS[M+Na]+150.68530932474
AllCCS[M+H]+148.832859911
AllCCS[M+H-H2O]+145.632859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-146.632859911
AllCCS[M+Na-2H]-147.832859911
AllCCS[M+HCOO]-149.232859911

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, 2022.1.17 minutes32390414
Predicted by Siyang on May 30, 202210.6829 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.75 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid419.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid774.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid333.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid34.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid308.0 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 Acid233.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)851.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid643.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid874.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid263.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate668.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA437.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water495.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercaptolactate-cysteine disulfideN[C@@H](CSSCC(O)C(O)=O)C(O)=O3448.7Standard polar33892256
3-Mercaptolactate-cysteine disulfideN[C@@H](CSSCC(O)C(O)=O)C(O)=O1871.8Standard non polar33892256
3-Mercaptolactate-cysteine disulfideN[C@@H](CSSCC(O)C(O)=O)C(O)=O2310.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercaptolactate-cysteine disulfide,1TMS,isomer #1C[Si](C)(C)OC(CSSC[C@H](N)C(=O)O)C(=O)O2206.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,1TMS,isomer #2C[Si](C)(C)OC(=O)C(O)CSSC[C@H](N)C(=O)O2180.1Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,1TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CSSCC(O)C(=O)O2139.0Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,1TMS,isomer #4C[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O)C(=O)O2216.5Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSSCC(O[Si](C)(C)C)C(=O)O2182.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CSSC[C@H](N)C(=O)O)O[Si](C)(C)C2213.5Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #3C[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C)C(=O)O)C(=O)O2223.0Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #4C[Si](C)(C)OC(=O)C(O)CSSC[C@H](N)C(=O)O[Si](C)(C)C2192.4Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #5C[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O[Si](C)(C)C)C(=O)O2230.9Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #6C[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O)C(=O)O[Si](C)(C)C2214.5Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TMS,isomer #7C[Si](C)(C)N([C@@H](CSSCC(O)C(=O)O)C(=O)O)[Si](C)(C)C2368.5Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2227.6Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #2C[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2232.1Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #3C[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2260.8Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #4C[Si](C)(C)OC(CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2377.9Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #5C[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2234.6Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #6C[Si](C)(C)OC(=O)C(O)CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2365.4Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CSSCC(O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2371.2Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2258.7Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2251.9Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #1C[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2624.7Standard polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSSCC(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2371.2Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSSCC(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2349.9Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSSCC(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2767.4Standard polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2380.7Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2345.2Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2767.6Standard polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O)CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2380.8Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O)CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2302.3Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O)CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2711.3Standard polar33892256
3-Mercaptolactate-cysteine disulfide,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2378.1Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2372.9Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2474.5Standard polar33892256
3-Mercaptolactate-cysteine disulfide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CSSC[C@H](N)C(=O)O)C(=O)O2461.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O)CSSC[C@H](N)C(=O)O2453.2Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSSCC(O)C(=O)O2414.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O)C(=O)O2473.0Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSSCC(O[Si](C)(C)C(C)(C)C)C(=O)O2648.9Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2688.5Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2689.7Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)CSSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2674.9Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2720.9Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2693.8Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CSSCC(O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2801.0Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2860.5Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2898.7Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2919.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3028.1Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2921.4Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O)CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3047.8Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSSCC(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3048.9Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(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)C3106.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(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)C2974.7Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSSCC(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)C3024.1Standard polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSSCC(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)C3250.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSSCC(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)C3029.8Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSSCC(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)C3066.6Standard polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[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)C3277.3Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[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)C3041.2Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[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)C3065.7Standard polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)CSSC[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)C3262.4Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)CSSC[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)C3045.0Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)CSSC[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)C3033.7Standard polar33892256
3-Mercaptolactate-cysteine disulfide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[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)C3460.1Semi standard non polar33892256
3-Mercaptolactate-cysteine disulfide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[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)C3220.6Standard non polar33892256
3-Mercaptolactate-cysteine disulfide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CSSC[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)C2976.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptolactate-cysteine disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9300000000-68e01abf228e831fed452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptolactate-cysteine disulfide GC-MS (3 TMS) - 70eV, Positivesplash10-0006-9533100000-d4f0ecb6cd097f65b9dd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptolactate-cysteine disulfide 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 - 3-Mercaptolactate-cysteine disulfide 10V, Positive-QTOFsplash10-006w-1960000000-f56bf92526e8f726becf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 20V, Positive-QTOFsplash10-00ds-3910000000-c2b2312a5af041580ab52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 40V, Positive-QTOFsplash10-00di-7900000000-a49dadf9d375535e0dce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 10V, Negative-QTOFsplash10-0udl-4950000000-6b12c4c4f730b800e73b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 20V, Negative-QTOFsplash10-00xr-6900000000-ec3b44873b06061157f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 40V, Negative-QTOFsplash10-00dr-9200000000-c80fb1c7de58ac7141242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 10V, Negative-QTOFsplash10-0g4i-2900000000-368301025d75cd74dd852021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 20V, Negative-QTOFsplash10-0230-9500000000-6b2727915ff92bbf8cf02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 40V, Negative-QTOFsplash10-047m-9100000000-3c559c5d78dfba6464a82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 10V, Positive-QTOFsplash10-00dl-0890000000-8babd75cca365d589ef62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 20V, Positive-QTOFsplash10-00di-6900000000-6b7f3b667ac4477205d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptolactate-cysteine disulfide 40V, Positive-QTOFsplash10-00di-9000000000-e35fd1cdef28827b87aa2021-09-25Wishart 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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023951
KNApSAcK IDNot Available
Chemspider ID167948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2742951
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193536
PDB IDNot Available
ChEBI ID140723
Food Biomarker OntologyNot Available
VMH IDMERCPLACCYS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKobayashi, Kanji; Ikegami, Takuma; Ubuka, Toshihiko. New metabolites of cystine. II. Chemical and biochemical properties of S-(2-oxo-2-carboxyethylthio)cysteine. Physiological Chemistry and Physics (1973), 5(2), 167-71.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hannestad U, Sorbo B: Determination of 3-mercaptolactate, mercaptoacetate and N-acetylcysteine in urine by gas chromatography. Clin Chim Acta. 1979 Jul 16;95(2):189-200. [PubMed:527218 ]
  2. Crawhall JC: A review of the clinical presentation and laboratory findings in two uncommon hereditary disorders of sulfur amino acid metabolism, beta-mercaptolactate cysteine disulfideuria and sulfite oxidase deficiency. Clin Biochem. 1985 Jun;18(3):139-42. [PubMed:3888441 ]
  3. Crawhall JC, Parker R, Sneddon W, Young EP, Ampola MG, Efron ML, Bixby EM: Beta mercaptolactate-cysteine disulfide: analog of cystine in the urine of a mentally retarded patient. Science. 1968 Apr 26;160(3826):419-20. [PubMed:5644041 ]
  4. Hannestad U, Martensson J, Sjodahl R, Sorbo B: 3-mercaptolactate cysteine disulfiduria: biochemical studies on affected and unaffected members of a family. Biochem Med. 1981 Aug;26(1):106-14. [PubMed:6945862 ]
  5. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Enzymes

Enzyme Details
1. 3-mercaptopyruvate sulfurtransferase
General function:
Involved in thiosulfate sulfurtransferase activity
Specific function:
Transfer of a sulfur ion to cyanide or to other thiol compounds. Also has weak rhodanese activity. May have a role in cyanide degradation or in thiosulfate biosynthesis.
Gene Name:
MPST
Uniprot ID:
P25325
Molecular weight:
33178.15