Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 16:49:50 UTC

Update Date

2021-09-14 15:41:36 UTC

HMDB ID

HMDB0060562

Secondary Accession Numbers

HMDB60562

Metabolite Identification

Common Name

Captopril-cysteine disulfide

Description

Captopril-cysteine disulfide is a metabolite of captopril. Captopril is an angiotensin-converting enzyme inhibitor used for the treatment of hypertension and some types of congestive heart failure. Captopril was the first ACE inhibitor developed and was considered a breakthrough both because of its novel mechanism of action and also because of the revolutionary development process. Captopril is commonly marketed by Bristol-Myers Squibb under the trade name Capoten. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060562
     RDKit          3D
Captopril-cysteine disulfide
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.4340    0.5012    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.8616    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7258   -1.5263    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.5143   -0.7387 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -1.3946   -0.9743 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.8205    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.6713    0.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7245    0.9227   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.0372    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    1.4883    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8878    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8632   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.2716   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.4256   -0.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -0.3966   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    0.7812   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.2053   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.0556    0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5680   -0.9677    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   -2.0706    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -0.6974    1.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    1.3064    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.5762    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    0.7559    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.4675    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -2.5739    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.4860    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.3756    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.9206    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.2676    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.2210   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    1.6624   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884    1.5035    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.2548   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -1.2950   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    1.5993   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.5281   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    1.3341    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    2.1577   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.3889    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.6681    1.5316 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  8 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  1
 21 41  1  0
M  END


  Mrv0541 06151309492D          

 21 21  0  0  0  0            999 V2000
    0.4875    3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0599    2.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  6  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  6  0  0  0
  8 13  1  1  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060562

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

> <INCHI_KEY>
NEEBNBLVYKFVTK-VGMNWLOBSA-N

> <FORMULA>
C12H20N2O5S2

> <MOLECULAR_WEIGHT>
336.428

> <EXACT_MASS>
336.08136314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.298092316404734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.3918728393002557

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7715230929543373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8144006168883617

> <JCHEM_PKA_STRONGEST_BASIC>
9.041296494853604

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
81.3267

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060562
     RDKit          3D
Captopril-cysteine disulfide
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.4340    0.5012    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.8616    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7258   -1.5263    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.5143   -0.7387 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -1.3946   -0.9743 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.8205    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.6713    0.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7245    0.9227   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.0372    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    1.4883    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8878    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8632   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.2716   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.4256   -0.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -0.3966   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    0.7812   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.2053   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.0556    0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5680   -0.9677    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   -2.0706    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -0.6974    1.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    1.3064    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.5762    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    0.7559    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.4675    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -2.5739    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.4860    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.3756    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.9206    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.2676    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.2210   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    1.6624   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884    1.5035    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.2548   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -1.2950   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    1.5993   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.5281   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    1.3341    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    2.1577   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.3889    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.6681    1.5316 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  8 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  1
 21 41  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       0.910   6.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.425   6.477   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.195   5.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.918   6.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.244   3.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.245   4.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.578   3.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.164   3.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.424   3.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.912   4.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.484   2.492   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.578   2.315   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.757   4.625   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.424   2.315   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.246   3.855   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.912   6.165   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.340   1.462   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.949   2.016   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       3.577   4.625   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0       4.911   3.855   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   14                                                       
CONECT    5    7   20                                                       
CONECT    6    8   21                                                       
CONECT    7    1    5   10                                                  
CONECT    8    6   11   13                                                  
CONECT    9    3   12   14                                                  
CONECT   10    7   14   15                                                  
CONECT   11    8   16   17                                                  
CONECT   12    9   18   19                                                  
CONECT   13    8                                                            
CONECT   14    4    9   10                                                  
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20    5   21                                                       
CONECT   21    6   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0060562
HETATM    1  C1  UNL     1      -0.434   0.501   1.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.619  -0.862   0.494  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.726  -1.526   0.347  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.781  -0.514  -0.739  1.00  0.00           S  
HETATM    5  S2  UNL     1       3.685  -1.395  -0.974  1.00  0.00           S  
HETATM    6  C4  UNL     1       4.850  -0.820   0.291  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.145   0.671   0.116  1.00  0.00           C  
HETATM    8  N1  UNL     1       5.725   0.923  -1.184  1.00  0.00           N  
HETATM    9  C6  UNL     1       6.121   1.037   1.157  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.235   1.488   0.828  1.00  0.00           O  
HETATM   11  O2  UNL     1       5.819   0.888   2.494  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.391  -0.863  -0.759  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.794  -1.272  -1.796  1.00  0.00           O  
HETATM   14  N2  UNL     1      -2.741  -0.426  -0.795  1.00  0.00           N  
HETATM   15  C8  UNL     1      -3.551  -0.397  -1.993  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.483   0.781  -1.784  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.312   1.205  -0.357  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.567   0.056   0.280  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.568  -0.968   0.691  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.555  -2.071   0.105  1.00  0.00           O  
HETATM   21  O5  UNL     1      -5.486  -0.697   1.696  1.00  0.00           O  
HETATM   22  H1  UNL     1      -0.874   1.306   0.451  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.790   0.576   2.132  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.666   0.756   1.135  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.204  -1.467   1.232  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.679  -2.574   0.038  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.214  -1.486   1.360  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.784  -1.376   0.243  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.350  -0.921   1.275  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.223   1.268   0.286  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.025   1.221  -1.888  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.465   1.662  -1.079  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.188   1.503   2.998  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.929  -0.255  -2.906  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.178  -1.295  -2.046  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.149   1.599  -2.483  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.539   0.528  -1.998  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.325   1.334   0.125  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.731   2.158  -0.255  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.968   0.389   1.158  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.495  -0.668   1.532  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   12   25
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6
CONECT    6    7   28   29
CONECT    7    8    9   30
CONECT    8   31   32
CONECT    9   10   10   11
CONECT   11   33
CONECT   12   13   13   14
CONECT   14   15   18
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   19   40
CONECT   19   20   20   21
CONECT   21   41
END

HMDB0060562
     RDKit          3D
Captopril-cysteine disulfide
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.4340    0.5012    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.8616    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7258   -1.5263    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.5143   -0.7387 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -1.3946   -0.9743 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.8205    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.6713    0.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7245    0.9227   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.0372    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    1.4883    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    0.8878    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8632   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.2716   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.4256   -0.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -0.3966   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    0.7812   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.2053   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.0556    0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5680   -0.9677    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   -2.0706    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -0.6974    1.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    1.3064    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.5762    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    0.7559    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.4675    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -2.5739    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.4860    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.3756    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -0.9206    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.2676    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.2210   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    1.6624   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884    1.5035    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.2548   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -1.2950   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    1.5993   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.5281   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    1.3341    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    2.1577   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.3889    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -0.6681    1.5316 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  8 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  1
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Captopril-cysteine disulphide	Generator
Captopril-L-cysteine	HMDB
Captopril-cysteine disulfide	MeSH

Chemical Formula

C₁₂H₂₀N₂O₅S₂

Average Molecular Weight

336.428

Monoisotopic Molecular Weight

336.08136314

IUPAC Name

(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

InChI Key

NEEBNBLVYKFVTK-VGMNWLOBSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-cysteine-S-conjugates

Alternative Parents

Substituents

N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Proline or derivatives
L-cysteine-s-conjugate
L-alpha-amino acid
Alpha-amino acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Amino acid
Dialkyldisulfide
Organic disulfide
Carboxylic acid
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060562)
Liver (HMDB: HMDB0060562)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060562)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060562)

Cellular substructure

Cytoplasm (HMDB: HMDB0060562)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.53 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.33 m³·mol⁻¹	ChemAxon
Polarizability	33.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.373	31661259
DarkChem	[M-H]-	170.066	31661259
DeepCCS	[M+H]+	171.009	30932474
DeepCCS	[M-H]-	168.651	30932474
DeepCCS	[M-2H]-	201.879	30932474
DeepCCS	[M+Na]+	177.107	30932474
AllCCS	[M+H]+	172.0	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	174.3	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Captopril-cysteine disulfide	C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	3693.6	Standard polar	33892256
Captopril-cysteine disulfide	C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	2796.8	Standard non polar	33892256
Captopril-cysteine disulfide	C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	3037.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Captopril-cysteine disulfide,1TMS,isomer #1	C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2780.5	Semi standard non polar	33892256
Captopril-cysteine disulfide,1TMS,isomer #2	C[C@H](CSSC[C@H](N)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2814.7	Semi standard non polar	33892256
Captopril-cysteine disulfide,1TMS,isomer #3	C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	2814.4	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TMS,isomer #1	C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2800.5	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TMS,isomer #2	C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2776.6	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TMS,isomer #3	C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2807.9	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TMS,isomer #4	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2862.9	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #1	C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2817.7	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #1	C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2789.8	Standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #1	C[C@H](CSSC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3690.2	Standard polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #2	C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2850.0	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #2	C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	2860.5	Standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #2	C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3860.2	Standard polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #3	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2866.3	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #3	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2877.8	Standard non polar	33892256
Captopril-cysteine disulfide,3TMS,isomer #3	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3802.9	Standard polar	33892256
Captopril-cysteine disulfide,4TMS,isomer #1	C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2903.6	Semi standard non polar	33892256
Captopril-cysteine disulfide,4TMS,isomer #1	C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	2903.9	Standard non polar	33892256
Captopril-cysteine disulfide,4TMS,isomer #1	C[C@H](CSSC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C	3373.7	Standard polar	33892256
Captopril-cysteine disulfide,1TBDMS,isomer #1	C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3028.5	Semi standard non polar	33892256
Captopril-cysteine disulfide,1TBDMS,isomer #2	C[C@H](CSSC[C@H](N)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3053.9	Semi standard non polar	33892256
Captopril-cysteine disulfide,1TBDMS,isomer #3	C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	3037.0	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TBDMS,isomer #1	C[C@H](CSSC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3266.7	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TBDMS,isomer #2	C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3256.3	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TBDMS,isomer #3	C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3274.9	Semi standard non polar	33892256
Captopril-cysteine disulfide,2TBDMS,isomer #4	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O	3312.4	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #1	C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3481.4	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #1	C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3344.4	Standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #1	C[C@H](CSSC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3800.4	Standard polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #2	C[C@H](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)C(=O)N1CCC[C@H]1C(=O)O	3564.6	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #2	C[C@H](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)C(=O)N1CCC[C@H]1C(=O)O	3430.3	Standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #2	C[C@H](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)C(=O)N1CCC[C@H]1C(=O)O	3899.0	Standard polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #3	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3572.3	Semi standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #3	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3418.6	Standard non polar	33892256
Captopril-cysteine disulfide,3TBDMS,isomer #3	C[C@H](CSSC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3862.4	Standard polar	33892256
Captopril-cysteine disulfide,4TBDMS,isomer #1	C[C@H](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)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3817.8	Semi standard non polar	33892256
Captopril-cysteine disulfide,4TBDMS,isomer #1	C[C@H](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)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3583.6	Standard non polar	33892256
Captopril-cysteine disulfide,4TBDMS,isomer #1	C[C@H](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)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3639.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9420000000-1e9f91d2d1efa46fc197	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (2 TMS) - 70eV, Positive	splash10-03xs-8983200000-7b08be09237de09d0fc1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Captopril-cysteine disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Positive-QTOF	splash10-014u-1498000000-092d5ab2e49b20b5f7ba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Positive-QTOF	splash10-00r6-5891000000-ccb01429cf0929d73fe8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Positive-QTOF	splash10-00yu-9820000000-1e9aff4fc707a4070367	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Negative-QTOF	splash10-0f79-1596000000-98258469d8e47f11a7aa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Negative-QTOF	splash10-00xr-2930000000-4af36cae664d5b02b289	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Negative-QTOF	splash10-01w0-9520000000-32337ef8ce43c185983f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Positive-QTOF	splash10-000i-0109000000-2df803a6c88924bb358f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Positive-QTOF	splash10-00s9-2920000000-ca8c77c88ab583e51ddb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Positive-QTOF	splash10-00di-9400000000-9f652252926ed848c725	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 10V, Negative-QTOF	splash10-000i-0129000000-8b03a122190b841d3d9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 20V, Negative-QTOF	splash10-03k9-3910000000-8084e7c7b694112dcb05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Captopril-cysteine disulfide 40V, Negative-QTOF	splash10-03di-5900000000-aef67a057426824ab06f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44146831

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Captopril-cysteine disulfide (HMDB0060562)

MOL for HMDB0060562 (Captopril-cysteine disulfide)

3D MOL for HMDB0060562 (Captopril-cysteine disulfide)

3D SDF for HMDB0060562 (Captopril-cysteine disulfide)

3D-SDF for HMDB0060562 (Captopril-cysteine disulfide)

PDB for HMDB0060562 (Captopril-cysteine disulfide)

3D PDB for HMDB0060562 (Captopril-cysteine disulfide)

SMILES for HMDB0060562 (Captopril-cysteine disulfide)

INCHI for HMDB0060562 (Captopril-cysteine disulfide)

Structure for HMDB0060562 (Captopril-cysteine disulfide)

3D Structure for HMDB0060562 (Captopril-cysteine disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra