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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:26 UTC

Update Date

2021-09-14 15:07:03 UTC

HMDB ID

HMDB0028776

Secondary Accession Numbers

HMDB28776

Metabolite Identification

Common Name

Cysteinylhydroxyproline

Description

Cysteinylhydroxyproline, also known as C-HP dipeptide or cys-hpro, 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. Cysteinylhydroxyproline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make cysteinylhydroxyproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cysteinylhydroxyproline.

Structure

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

HMDB0028776
     RDKit          3D
Cysteinylhydroxyproline
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4046   -0.2782    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.3108    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2426    0.4692   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    1.5692   -1.7729 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.5904    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.7076    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.2521    0.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    0.9920   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.2683    0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441    2.3155    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -0.0345    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.0731    0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8755   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.8259   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -2.7227   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.0955    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.3011    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.2863    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.9749   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.5126   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.8005   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.8154   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.8157   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.5837   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    3.1809    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.1209    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.3375    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.7154    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -3.1812    0.4870 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  6
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  1
 15 29  1  0
M  END


  Mrv1652304062013332D          

 15 15  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110000.9377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110001.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028776

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O4S/c9-5(3-15)7(12)10-2-4(11)1-6(10)8(13)14/h4-6,11,15H,1-3,9H2,(H,13,14)/t4-,5+,6+/m1/s1

> <INCHI_KEY>
JQNFSWJEERESHM-SRQIZXRXSA-N

> <FORMULA>
C8H14N2O4S

> <MOLECULAR_WEIGHT>
234.27

> <EXACT_MASS>
234.067428113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.291729343171514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-4.206803331291467

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981017116642144

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.489178541815

> <JCHEM_PKA_STRONGEST_BASIC>
8.067973098799422

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
54.528000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028776
     RDKit          3D
Cysteinylhydroxyproline
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4046   -0.2782    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.3108    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2426    0.4692   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    1.5692   -1.7729 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.5904    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.7076    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.2521    0.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    0.9920   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.2683    0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441    2.3155    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -0.0345    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.0731    0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8755   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.8259   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -2.7227   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.0955    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.3011    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.2863    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.9749   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.5126   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.8005   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.8154   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.8157   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.5837   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    3.1809    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.1209    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.3375    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.7154    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -3.1812    0.4870 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  6
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  1
 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  C   UNK     0    8670.5888665.953   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8671.9178665.183   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8670.5888667.490   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8666.3118662.504   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8668.0068666.107   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8666.7608665.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.2368663.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.7768663.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.2528665.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0068667.647   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8669.3408668.417   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0    8664.0058668.417   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0    8665.3398667.647   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8666.6728669.957   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8666.6728668.417   0.000  0.00  0.00           C+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    7                                                            
CONECT    5    6    9   10                                                  
CONECT    6    7    5                                                       
CONECT    7    6    8    4                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5    1                                                  
CONECT   10    5   11   15                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   15   12                                                       
CONECT   14   15                                                            
CONECT   15   13   14   10                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0028776
HETATM    1  N1  UNL     1       3.405  -0.278   0.470  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.136   0.311   0.045  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.243   0.469  -1.462  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.669   1.569  -1.773  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.047  -0.590   0.429  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.317  -1.708   0.955  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.300  -0.252   0.234  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.772   0.992  -0.352  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.085   1.268   0.364  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.944   2.316   1.293  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.436  -0.034   1.040  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.439  -1.073   0.581  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.926  -1.876  -0.544  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.383  -1.826  -1.676  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.012  -2.723  -0.394  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.580  -0.095   1.476  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.392  -1.301   0.240  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.067   1.286   0.553  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.361   0.975  -1.889  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.457  -0.513  -1.911  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.834   0.801  -1.584  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.071   1.815  -0.168  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.965   0.816  -1.424  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.822   1.584  -0.387  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.247   3.181   0.917  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.264   0.121   2.131  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.478  -0.337   0.909  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.157  -1.715   1.441  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.205  -3.181   0.487  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    5   18
CONECT    3    4   19   20
CONECT    4   21
CONECT    5    6    6    7
CONECT    7    8   12
CONECT    8    9   22   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   12   26   27
CONECT   12   13   28
CONECT   13   14   14   15
CONECT   15   29
END

HMDB0028776
     RDKit          3D
Cysteinylhydroxyproline
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4046   -0.2782    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.3108    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2426    0.4692   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    1.5692   -1.7729 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.5904    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.7076    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.2521    0.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    0.9920   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.2683    0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9441    2.3155    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -0.0345    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.0731    0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8755   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.8259   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -2.7227   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.0955    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.3011    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.2863    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.9749   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.5126   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.8005   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.8154   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.8157   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.5837   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    3.1809    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.1209    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.3375    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -1.7154    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -3.1812    0.4870 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  6
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  1
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cysteine hydroxyproline dipeptide	HMDB
C-HP Dipeptide	HMDB
CHP Dipeptide	HMDB
Cys-hpro	HMDB
Cysteine-hydroxyproline dipeptide	HMDB
L-Cysteinyl-L-hydroxyproline	HMDB
Cys-hyp	HMDB
Cysteinyl-hydroxyproline	HMDB
L-Cys-L-hyp	HMDB
(2S,4R)-1-[(2R)-2-Amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylate	HMDB
(2S,4R)-1-[(2R)-2-Amino-3-sulphanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylate	HMDB
(2S,4R)-1-[(2R)-2-Amino-3-sulphanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid	HMDB
Cysteinylhydroxyproline	HMDB

Chemical Formula

C₈H₁₄N₂O₄S

Average Molecular Weight

234.27

Monoisotopic Molecular Weight

234.067428113

IUPAC Name

(2S,4R)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

(2S,4R)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

InChI Identifier

InChI=1S/C8H14N2O4S/c9-5(3-15)7(12)10-2-4(11)1-6(10)8(13)14/h4-6,11,15H,1-3,9H2,(H,13,14)/t4-,5+,6+/m1/s1

InChI Key

JQNFSWJEERESHM-SRQIZXRXSA-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
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028776)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	21.9 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.53 m³·mol⁻¹	ChemAxon
Polarizability	22.29 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
DeepCCS	[M+H]+	156.112	30932474
DeepCCS	[M-H]-	153.754	30932474
DeepCCS	[M-2H]-	186.772	30932474
DeepCCS	[M+Na]+	162.206	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.46 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8516 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	389.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	770.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	50.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	278.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	254.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	897.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	583.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	896.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	578.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	498.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	368.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinylhydroxyproline	N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	3127.7	Standard polar	33892256
Cysteinylhydroxyproline	N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2205.2	Standard non polar	33892256
Cysteinylhydroxyproline	N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2453.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinylhydroxyproline,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CS)C1	2237.0	Semi standard non polar	33892256
Cysteinylhydroxyproline,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CS	2158.1	Semi standard non polar	33892256
Cysteinylhydroxyproline,1TMS,isomer #3	C[Si](C)(C)SC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2251.6	Semi standard non polar	33892256
Cysteinylhydroxyproline,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2242.6	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CS	2189.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CS[Si](C)(C)C)C1	2279.6	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2224.0	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CS[Si](C)(C)C	2241.8	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2211.9	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2267.5	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C	2314.6	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CS[Si](C)(C)C	2248.8	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CS[Si](C)(C)C	2278.7	Standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2194.7	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2233.8	Standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2255.1	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2407.4	Standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS)N([Si](C)(C)C)[Si](C)(C)C)C1	2354.9	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS)N([Si](C)(C)C)[Si](C)(C)C)C1	2360.3	Standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2255.5	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2324.0	Standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS)N([Si](C)(C)C)[Si](C)(C)C	2310.7	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS)N([Si](C)(C)C)[Si](C)(C)C	2318.6	Standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2400.1	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2480.5	Standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2262.9	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CS[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2386.3	Standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CS)N([Si](C)(C)C)[Si](C)(C)C	2349.3	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CS)N([Si](C)(C)C)[Si](C)(C)C	2406.8	Standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1	2427.3	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1	2531.4	Standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2417.3	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2461.7	Standard non polar	33892256
Cysteinylhydroxyproline,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2438.6	Semi standard non polar	33892256
Cysteinylhydroxyproline,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2506.3	Standard non polar	33892256
Cysteinylhydroxyproline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CS)C1	2470.2	Semi standard non polar	33892256
Cysteinylhydroxyproline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CS	2415.7	Semi standard non polar	33892256
Cysteinylhydroxyproline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SC[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2514.1	Semi standard non polar	33892256
Cysteinylhydroxyproline,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2465.0	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CS	2651.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CS[Si](C)(C)C(C)(C)C)C1	2777.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2699.3	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CS[Si](C)(C)C(C)(C)C	2719.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2659.2	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2750.0	Semi standard non polar	33892256
Cysteinylhydroxyproline,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C	2763.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CS[Si](C)(C)C(C)(C)C	2942.3	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CS[Si](C)(C)C(C)(C)C	2924.2	Standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2888.7	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CS)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2858.7	Standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2988.6	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	3021.4	Standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3034.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3000.7	Standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2965.2	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2975.3	Standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2989.0	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.0	Standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.9	Semi standard non polar	33892256
Cysteinylhydroxyproline,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3127.3	Standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3184.2	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3133.5	Standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.9	Standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3348.0	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3293.4	Standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.1	Semi standard non polar	33892256
Cysteinylhydroxyproline,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3258.3	Standard non polar	33892256
Cysteinylhydroxyproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3545.4	Semi standard non polar	33892256
Cysteinylhydroxyproline,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.5	Standard non polar	33892256

Spectra

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

FDB111826

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

140079468

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 Cysteinylhydroxyproline (HMDB0028776)

MOL for HMDB0028776 (Cysteinylhydroxyproline)

3D MOL for HMDB0028776 (Cysteinylhydroxyproline)

3D SDF for HMDB0028776 (Cysteinylhydroxyproline)

3D-SDF for HMDB0028776 (Cysteinylhydroxyproline)

PDB for HMDB0028776 (Cysteinylhydroxyproline)

3D PDB for HMDB0028776 (Cysteinylhydroxyproline)

SMILES for HMDB0028776 (Cysteinylhydroxyproline)

INCHI for HMDB0028776 (Cysteinylhydroxyproline)

Structure for HMDB0028776 (Cysteinylhydroxyproline)

3D Structure for HMDB0028776 (Cysteinylhydroxyproline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized