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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:10:57 UTC

Update Date

2021-09-26 22:56:40 UTC

HMDB ID

HMDB0247169

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline

Description

1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(d-3-mercapto-2-methyl-1-oxopropyl)-l-proline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251841
     RDKit          3D
Epicaptopril
 29 29  0  0  0  0  0  0  0  0999 V2000
    1.9522   -0.5488   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -0.4215   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.1349    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.3518    1.7939 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.4303    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    1.4583    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.1054   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.0159   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.1716   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.2712   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.9121    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    1.0825    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.5385    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.8368    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.2029   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3276   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -1.5824   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.4408    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.0822   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.6054   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -0.8204    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.8357   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -1.9668   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.8151    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.5558   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.7318   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.2666    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    1.9326   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    2.7699    2.1452 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END


  Mrv1533004261506542D          

 14 14  0  0  0  0            999 V2000
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247169

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CS)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)

> <INCHI_KEY>
FAKRSMQSSFJEIM-UHFFFAOYSA-N

> <FORMULA>
C9H15NO3S

> <MOLECULAR_WEIGHT>
217.28

> <EXACT_MASS>
217.077264521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.044199335059687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.096073653342602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0186342694223685

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2608266511079553

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.63490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captopril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251841
     RDKit          3D
Epicaptopril
 29 29  0  0  0  0  0  0  0  0999 V2000
    1.9522   -0.5488   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -0.4215   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.1349    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.3518    1.7939 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.4303    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    1.4583    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.1054   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.0159   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.1716   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.2712   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.9121    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    1.0825    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.5385    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.8368    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.2029   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3276   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -1.5824   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.4408    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.0822   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.6054   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -0.8204    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.8357   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -1.9668   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.8151    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.5558   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.7318   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.2666    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    1.9326   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    2.7699    2.1452 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.727   6.700   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0247169
HETATM    1  C1  UNL     1       1.821  -0.640  -1.264  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.737   0.201  -0.011  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.077   0.140   0.692  1.00  0.00           C  
HETATM    4  S1  UNL     1       4.396   0.779  -0.376  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.667  -0.256   0.911  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.003  -0.628   2.080  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.687  -0.291   0.538  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.751  -0.756   1.443  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.653  -1.463   0.412  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.707  -0.372  -0.625  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.275   0.090  -0.722  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.315   1.563  -0.891  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.748   2.045  -1.957  1.00  0.00           O  
HETATM   14  O3  UNL     1      -0.869   2.356   0.143  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.891  -0.951  -1.451  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.529  -0.062  -2.159  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.268  -1.595  -1.167  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.572   1.236  -0.319  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.092   0.710   1.633  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.359  -0.910   0.949  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.645   2.136  -0.170  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.351  -1.468   2.168  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.224   0.134   1.854  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.626  -1.708   0.847  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.089  -2.346   0.059  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.330   0.449  -0.204  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.101  -0.733  -1.598  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.772  -0.409  -1.586  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.562   2.747   0.770  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    5   18
CONECT    3    4   19   20
CONECT    4   21
CONECT    5    6    6    7
CONECT    7    8   11
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28
CONECT   12   13   13   14
CONECT   14   29
END

HMDB0251841
     RDKit          3D
Epicaptopril
 29 29  0  0  0  0  0  0  0  0999 V2000
    1.9522   -0.5488   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -0.4215   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.1349    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    0.3518    1.7939 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.4303    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    1.4583    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.1054   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.0159   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.1716   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.2712   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.9121    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    1.0825    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.5385    2.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    1.8368    2.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.2029   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.3276   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -1.5824   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.4408    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.0822   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -0.6054   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -0.8204    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.8357   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -1.9668   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.8151    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.5558   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.7318   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.2666    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    1.9326   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    2.7699    2.1452 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-Methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylate	HMDB
1-(2-Methyl-3-sulphanylpropanoyl)pyrrolidine-2-carboxylate	HMDB
1-(2-Methyl-3-sulphanylpropanoyl)pyrrolidine-2-carboxylic acid	HMDB

Chemical Formula

C₉H₁₅NO₃S

Average Molecular Weight

217.28

Monoisotopic Molecular Weight

217.077264521

IUPAC Name

1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

captopril

CAS Registry Number

Not Available

SMILES

CC(CS)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)

InChI Key

FAKRSMQSSFJEIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Proline or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD0-2067 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251841)

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
logP	1.02	ALOGPS
logP	0.73	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.63 m³·mol⁻¹	ChemAxon
Polarizability	22.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	156.154	30932474
DeepCCS	[M-H]-	152.129	30932474
DeepCCS	[M-2H]-	189.817	30932474
DeepCCS	[M+Na]+	165.482	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.5	32859911
AllCCS	[M-H]-	147.9	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8437 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TMS,isomer #1	CC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	1913.6	Semi standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TMS,isomer #1	CC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	1829.1	Standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TMS,isomer #1	CC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2381.6	Standard polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TMS,isomer #2	CC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2007.2	Semi standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TMS,isomer #2	CC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2037.3	Standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TMS,isomer #2	CC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	2796.1	Standard polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,2TMS,isomer #1	CC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2012.9	Semi standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,2TMS,isomer #1	CC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2062.6	Standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,2TMS,isomer #1	CC(CS[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	2372.2	Standard polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TBDMS,isomer #1	CC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2172.8	Semi standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TBDMS,isomer #1	CC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2064.1	Standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TBDMS,isomer #1	CC(CS)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2525.8	Standard polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TBDMS,isomer #2	CC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2257.2	Semi standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TBDMS,isomer #2	CC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2245.4	Standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,1TBDMS,isomer #2	CC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	2861.8	Standard polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,2TBDMS,isomer #1	CC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2520.2	Semi standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,2TBDMS,isomer #1	CC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2516.7	Standard non polar	33892256
1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline,2TBDMS,isomer #1	CC(CS[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2564.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

2453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2550

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline (HMDB0247169)

MOL for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

3D MOL for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

3D SDF for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

3D-SDF for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

PDB for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

3D PDB for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

SMILES for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

INCHI for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

Structure for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

3D Structure for HMDB0247169 (1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized