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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:46 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028860

Secondary Accession Numbers

HMDB28860

Metabolite Identification

Common Name

Hydroxyprolyl-Cysteine

Description

Hydroxyprolyl-Cysteine is a dipeptide composed of hydroxyproline and cysteine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028860
     RDKit          3D
Hydroxyprolyl-Cysteine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4451   -2.0372   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.9780   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.9904   -0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.2359    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.6344    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.9993    1.7414 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.0230    0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.7477   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    1.7160   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.4577    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.8984   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.7180   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.1820   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.7532   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.3825   -0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -1.7018   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    1.1160   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1195    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.5671    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1104    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.8272    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.4613    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.7182    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -1.0244   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -1.3064    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.0326   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    1.0043    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    1.0777   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.2936   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652304062013442D          

 15 15  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.4053    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
    1.2020   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028860

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O4S/c11-4-1-5(9-2-4)7(12)10-6(3-15)8(13)14/h4-6,9,11,15H,1-3H2,(H,10,12)(H,13,14)

> <INCHI_KEY>
DTCRAYVKSFZQIQ-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O4S

> <MOLECULAR_WEIGHT>
234.273

> <EXACT_MASS>
234.067427636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.902439202999055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-4.20539877911474

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.097355138037964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4817893735625587

> <JCHEM_PKA_STRONGEST_BASIC>
9.06777473650007

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
54.4059

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028860
     RDKit          3D
Hydroxyprolyl-Cysteine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4451   -2.0372   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.9780   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.9904   -0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.2359    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.6344    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.9993    1.7414 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.0230    0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.7477   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    1.7160   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.4577    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.8984   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.7180   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.1820   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.7532   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.3825   -0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -1.7018   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    1.1160   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1195    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.5671    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1104    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.8272    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.4613    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.7182    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -1.0244   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -1.3064    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.0326   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    1.0043    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    1.0777   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.2936   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       0.910  -3.085   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.910  -1.545   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.244  -0.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.424  -0.775   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.830  -1.401   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.861  -0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.091   1.077   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.717   2.484   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.585   0.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.244  -3.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.244  -5.395   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       3.577  -6.165   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.577  -1.545   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.911  -3.855   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    1   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0028860
HETATM    1  O1  UNL     1       2.445  -2.037  -0.366  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.078  -0.978  -0.117  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.444  -0.990  -0.361  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.410   0.236   0.412  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.952   0.634   1.763  1.00  0.00           C  
HETATM    6  S1  UNL     1       4.708   0.999   1.741  1.00  0.00           S  
HETATM    7  N1  UNL     1       0.995  -0.023   0.572  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.014   0.748  -0.041  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.317   1.716  -0.770  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.449   0.458   0.142  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.846  -0.898  -0.401  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.352  -0.718  -0.585  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.688  -1.182  -1.857  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.604   0.753  -0.419  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.288   1.382  -0.584  1.00  0.00           N  
HETATM   16  H1  UNL     1       5.069  -1.702  -0.026  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.543   1.116  -0.255  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.691  -0.119   2.536  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.402   1.567   2.055  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.159   1.110   0.409  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.731  -0.827   1.178  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.720   0.461   1.222  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.683  -1.718   0.306  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.328  -1.024  -1.368  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.922  -1.306   0.175  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.663  -1.033  -2.004  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.019   1.004   0.584  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.311   1.078  -1.214  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.057   1.294  -1.608  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    7   17
CONECT    5    6   18   19
CONECT    6   20
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   11   15   22
CONECT   11   12   23   24
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   27   28
CONECT   15   29
END

HMDB0028860
     RDKit          3D
Hydroxyprolyl-Cysteine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4451   -2.0372   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -0.9780   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.9904   -0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.2359    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.6344    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.9993    1.7414 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.0230    0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.7477   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    1.7160   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.4577    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.8984   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -0.7180   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.1820   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.7532   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    1.3825   -0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -1.7018   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    1.1160   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1195    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.5671    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1104    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.8272    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.4613    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.7182    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -1.0244   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -1.3064    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.0326   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    1.0043    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    1.0777   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.2936   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline cysteine dipeptide	HMDB
HP-C Dipeptide	HMDB
HPC Dipeptide	HMDB
Hpro-cys	HMDB
Hydroxyproline-cysteine dipeptide	HMDB
Hydroxyprolylcysteine	HMDB
L-Hydroxyprolyl-L-cysteine	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-sulfanylpropanoate	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-sulphanylpropanoate	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-sulphanylpropanoic acid	HMDB

Chemical Formula

C₈H₁₄N₂O₄S

Average Molecular Weight

234.273

Monoisotopic Molecular Weight

234.067427636

IUPAC Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-sulfanylpropanoic acid

Traditional Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-sulfanylpropanoic acid

CAS Registry Number

Not Available

SMILES

OC1CNC(C1)C(=O)NC(CS)C(O)=O

InChI Identifier

InChI=1S/C8H14N2O4S/c11-4-1-5(9-2-4)7(12)10-6(3-15)8(13)14/h4-6,9,11,15H,1-3H2,(H,10,12)(H,13,14)

InChI Key

DTCRAYVKSFZQIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine
1,2-aminoalcohol
Carboxamide group
Amino acid
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Alkylthiol
Secondary aliphatic amine
Azacycle
Carboxylic acid
Secondary amine
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-4.21	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.84 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-4.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	9.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.41 m³·mol⁻¹	ChemAxon
Polarizability	22.9 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]+	152.401	31661259
DarkChem	[M-H]-	151.162	31661259
DeepCCS	[M+H]+	162.705	30932474
DeepCCS	[M-H]-	158.877	30932474
DeepCCS	[M-2H]-	195.905	30932474
DeepCCS	[M+Na]+	171.546	30932474
AllCCS	[M+H]+	150.5	32859911
AllCCS	[M+H-H2O]+	146.9	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Cysteine	OC1CNC(C1)C(=O)NC(CS)C(O)=O	3515.6	Standard polar	33892256
Hydroxyprolyl-Cysteine	OC1CNC(C1)C(=O)NC(CS)C(O)=O	2017.5	Standard non polar	33892256
Hydroxyprolyl-Cysteine	OC1CNC(C1)C(=O)NC(CS)C(O)=O	2412.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Cysteine,1TMS,isomer #1	C[Si](C)(C)OC1CNC(C(=O)NC(CS)C(=O)O)C1	2281.9	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O)CN1	2267.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TMS,isomer #3	C[Si](C)(C)SCC(NC(=O)C1CC(O)CN1)C(=O)O	2336.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TMS,isomer #4	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CS)C(=O)O	2231.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CS)C(=O)O	2258.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O[Si](C)(C)C)CN1	2294.1	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2202.9	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)OC1CNC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)C1	2390.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)C1	2291.9	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)C1	2264.3	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O)CN1	2367.4	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2228.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O)CN1[Si](C)(C)C	2249.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2349.8	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)SCC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2338.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2357.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2291.9	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2328.9	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2413.2	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2231.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2270.6	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2246.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2253.2	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2361.4	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2395.0	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC1CNC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2335.1	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC1CNC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2377.8	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC1CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2267.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC1CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2300.8	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2298.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2306.7	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2329.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2345.5	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2236.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2282.1	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2284.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2400.7	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2333.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2403.9	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2289.9	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2372.7	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2368.4	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2460.7	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2329.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2421.6	Standard non polar	33892256
Hydroxyprolyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2377.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2474.2	Standard non polar	33892256
Hydroxyprolyl-Cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CS)C(=O)O)C1	2528.8	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O)CN1	2512.8	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(NC(=O)C1CC(O)CN1)C(=O)O	2584.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CS)C(=O)O	2511.8	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CS)C(=O)O	2519.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	2772.3	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	2721.4	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C1	2903.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	2797.1	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)C1	2754.3	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1	2883.1	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2710.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	2754.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2848.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2857.8	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3066.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	2928.2	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.6	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2899.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2876.9	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2975.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2860.4	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3132.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3002.0	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3056.0	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	2974.6	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2979.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2902.9	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3016.2	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2939.1	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3056.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	2987.3	Standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2918.6	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.0	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3203.3	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3160.1	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3285.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3161.1	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.7	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.3	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3298.4	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3181.3	Standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.5	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.6	Standard non polar	33892256
Hydroxyprolyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.9	Semi standard non polar	33892256
Hydroxyprolyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-9410000000-5a406a8a153c8f628f9f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Cysteine GC-MS (2 TMS) - 70eV, Positive	splash10-08g0-4972000000-8d8c6d00276f30dabee0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Cysteine 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 - Hydroxyprolyl-Cysteine 10V, Positive-QTOF	splash10-014i-2390000000-014a5b63232cdabbf69f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 20V, Positive-QTOF	splash10-014i-9520000000-9643e41df396e08e0f06	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 40V, Positive-QTOF	splash10-014i-9000000000-dcb85bfe267d14ebc98d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 10V, Negative-QTOF	splash10-001i-1590000000-bf3b3f7c0a0249358baa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 20V, Negative-QTOF	splash10-00sr-3930000000-3f0463dbfb699f4e9e7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 40V, Negative-QTOF	splash10-008i-9300000000-11b047c410d6af4de1cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 10V, Positive-QTOF	splash10-000i-0290000000-30014ec29498814c26a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 20V, Positive-QTOF	splash10-06rb-9400000000-744652bc0b33e09b9153	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 40V, Positive-QTOF	splash10-00xs-9300000000-89b4adcb761c3a43fe62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 10V, Negative-QTOF	splash10-001i-3390000000-c561253c0a280efe0940	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 20V, Negative-QTOF	splash10-001i-9100000000-ccde1ca97cd1784c25aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Cysteine 40V, Negative-QTOF	splash10-00lr-9000000000-854be64547bc4d730395	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111891

KNApSAcK ID

Not Available

Chemspider ID

35032800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750765

PDB ID

Not Available

ChEBI ID

173683

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 Hydroxyprolyl-Cysteine (HMDB0028860)

MOL for HMDB0028860 (Hydroxyprolyl-Cysteine)

3D MOL for HMDB0028860 (Hydroxyprolyl-Cysteine)

3D SDF for HMDB0028860 (Hydroxyprolyl-Cysteine)

3D-SDF for HMDB0028860 (Hydroxyprolyl-Cysteine)

PDB for HMDB0028860 (Hydroxyprolyl-Cysteine)

3D PDB for HMDB0028860 (Hydroxyprolyl-Cysteine)

SMILES for HMDB0028860 (Hydroxyprolyl-Cysteine)

INCHI for HMDB0028860 (Hydroxyprolyl-Cysteine)

Structure for HMDB0028860 (Hydroxyprolyl-Cysteine)

3D Structure for HMDB0028860 (Hydroxyprolyl-Cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra