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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:32 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029062

Secondary Accession Numbers

HMDB29062

Metabolite Identification

Common Name

Threonylhydroxyproline

Description

Threonylhydroxyproline is a dipeptide composed of threonine and hydroxyproline. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029062
     RDKit          3D
Threonylhydroxyproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.5792    1.1573   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.1532   -0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8134   -0.9611    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -0.0527    0.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1551   -1.3909    0.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.7753    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.0153   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    0.2874   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.0614   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -1.1028   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9004   -2.3282   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.0003   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.0465   -0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136    1.7993    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    2.4986   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    1.7308    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.0009    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1319   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.3603   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.7139   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.9470    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.3223    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0605    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.6837    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.8264   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.3093    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.7924    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -2.9007   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.4047   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.2993   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.7012   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.3515    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  4 22  1  1
  5 23  1  0
  5 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  1
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 16 32  1  0
M  END


  Mrv1652304062014142D          

 16 16  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 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  2  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
 9999.2886 9999.7002    0.0000 O   0  0  0  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
 13 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0029062

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c1-4(12)7(10)8(14)11-3-5(13)2-6(11)9(15)16/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5-,6+,7+/m1/s1

> <INCHI_KEY>
LARRWQRLUSYTHC-JWXFUTCRSA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.236

> <EXACT_MASS>
232.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.123510243489594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-4.886396606193393

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46080812658342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.461500863634976

> <JCHEM_PKA_STRONGEST_BASIC>
7.914951168661986

> <JCHEM_POLAR_SURFACE_AREA>
124.09

> <JCHEM_REFRACTIVITY>
52.7642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029062
     RDKit          3D
Threonylhydroxyproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.5792    1.1573   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.1532   -0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8134   -0.9611    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -0.0527    0.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1551   -1.3909    0.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.7753    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.0153   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    0.2874   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.0614   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -1.1028   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9004   -2.3282   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.0003   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.0465   -0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136    1.7993    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    2.4986   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    1.7308    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.0009    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1319   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.3603   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.7139   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.9470    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.3223    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0605    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.6837    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.8264   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.3093    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.7924    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -2.9007   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.4047   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.2993   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.7012   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.3515    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  4 22  1  1
  5 23  1  0
  5 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  1
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 16 32  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  C   UNK     0    8664.0058668.417   0.000  0.00  0.00           C+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
HETATM   16  O   UNK     0    8665.3398666.107   0.000  0.00  0.00           O+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   16                                                  
CONECT   14   15                                                            
CONECT   15   13   14   10                                                  
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0029062
HETATM    1  C1  UNL     1       3.579   1.157  -0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.911  -0.153  -0.146  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.813  -0.961   0.584  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.660  -0.053   0.692  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.155  -1.391   0.878  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.621   0.775   0.080  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.831   2.015  -0.198  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.661   0.287  -0.245  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.137  -1.061  -0.030  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.574  -1.103  -0.496  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.900  -2.328  -1.041  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.622   0.000  -1.531  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.763   1.047  -0.864  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.514   1.799   0.168  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.489   2.499  -0.206  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.150   1.731   1.489  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.151   2.001   0.164  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.676   1.132  -0.126  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.556   1.360  -1.488  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.679  -0.714  -1.058  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.628  -0.947   1.537  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.917   0.322   1.727  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.620  -2.060   0.249  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.094  -1.684   1.859  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.600  -1.826  -0.627  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.184  -1.309   1.065  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.245  -0.792   0.326  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.085  -2.901  -1.004  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.647   0.405  -1.654  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.254  -0.299  -2.514  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.307   1.701  -1.609  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.758   1.352   2.200  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5    6   22
CONECT    5   23   24
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   13   29   30
CONECT   13   14   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0029062
     RDKit          3D
Threonylhydroxyproline
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.5792    1.1573   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.1532   -0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8134   -0.9611    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -0.0527    0.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1551   -1.3909    0.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.7753    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.0153   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    0.2874   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.0614   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -1.1028   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9004   -2.3282   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.0003   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.0465   -0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136    1.7993    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    2.4986   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    1.7308    1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.0009    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1319   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.3603   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.7139   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.9470    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.3223    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0605    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -1.6837    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.8264   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.3093    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.7924    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -2.9007   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.4047   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.2993   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.7012   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.3515    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  4 22  1  1
  5 23  1  0
  5 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  1
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Threoninyl-L-hydroxyproline	HMDB
T-HP Dipeptide	HMDB
THP Dipeptide	HMDB
THR-HPro	HMDB
Threonine hydroxyproline dipeptide	HMDB
Threonine-hydroxyproline dipeptide	HMDB
THR-Hyp	HMDB
L-THR-L-Hyp	HMDB
Threoninyl-hydroxyproline	HMDB
Threoninylhydroxyproline	HMDB
(2S,4R)-1-[(2S,3R)-2-Amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carboxylate	HMDB
L-Threonyl-L-hydroxyproline	HMDB
N-L-Threoninyl-L-hydroxyproline	HMDB
N-L-Threonyl-L-hydroxyproline	HMDB
N-Threoninylhydroxyproline	HMDB
N-Threonylhydroxyproline	HMDB
Threonyl-hydroxyproline	HMDB
Threonylhydroxyproline	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.236

Monoisotopic Molecular Weight

232.105921623

IUPAC Name

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

Traditional Name

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

CAS Registry Number

844641-04-9

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5/c1-4(12)7(10)8(14)11-3-5(13)2-6(11)9(15)16/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5-,6+,7+/m1/s1

InChI Key

LARRWQRLUSYTHC-JWXFUTCRSA-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-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
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	-4.88	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	95.4 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.9	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.76 m³·mol⁻¹	ChemAxon
Polarizability	22.12 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]+	158.762	30932474
DeepCCS	[M-H]-	156.396	30932474
DeepCCS	[M-2H]-	189.489	30932474
DeepCCS	[M+Na]+	164.847	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylhydroxyproline	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	3222.1	Standard polar	33892256
Threonylhydroxyproline	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2097.4	Standard non polar	33892256
Threonylhydroxyproline	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2320.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylhydroxyproline,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2075.4	Semi standard non polar	33892256
Threonylhydroxyproline,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2099.6	Semi standard non polar	33892256
Threonylhydroxyproline,1TMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2022.0	Semi standard non polar	33892256
Threonylhydroxyproline,1TMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2073.9	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2097.6	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2074.2	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2096.0	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2066.5	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2093.1	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #6	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2075.9	Semi standard non polar	33892256
Threonylhydroxyproline,2TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2191.1	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2103.0	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2107.8	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2102.5	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2230.7	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2095.3	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #6	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2233.8	Semi standard non polar	33892256
Threonylhydroxyproline,3TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2199.8	Semi standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2145.2	Semi standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2211.4	Standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2267.8	Semi standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2317.6	Standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2274.6	Semi standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2273.4	Standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #4	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2255.7	Semi standard non polar	33892256
Threonylhydroxyproline,4TMS,isomer #4	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.8	Standard non polar	33892256
Threonylhydroxyproline,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2330.3	Semi standard non polar	33892256
Threonylhydroxyproline,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2316.1	Standard non polar	33892256
Threonylhydroxyproline,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2308.7	Semi standard non polar	33892256
Threonylhydroxyproline,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2324.5	Semi standard non polar	33892256
Threonylhydroxyproline,1TBDMS,isomer #3	C[C@@H](O)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2266.8	Semi standard non polar	33892256
Threonylhydroxyproline,1TBDMS,isomer #4	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2306.5	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2547.7	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2535.2	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2543.6	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #4	C[C@@H](O)[C@H](N)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	2530.2	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #5	C[C@@H](O)[C@H](N[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	2550.9	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #6	C[C@@H](O)[C@H](N[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	2538.3	Semi standard non polar	33892256
Threonylhydroxyproline,2TBDMS,isomer #7	C[C@@H](O)[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	2629.8	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)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	2777.3	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[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	2788.8	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[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	2784.3	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2888.0	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #5	C[C@@H](O)[C@H](N[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	2783.9	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #6	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.1	Semi standard non polar	33892256
Threonylhydroxyproline,3TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2867.5	Semi standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[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	2997.1	Semi standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[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	2941.7	Standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3159.3	Semi standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.0	Standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.9	Semi standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.9	Standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #4	C[C@@H](O)[C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.2	Semi standard non polar	33892256
Threonylhydroxyproline,4TBDMS,isomer #4	C[C@@H](O)[C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.3	Standard non polar	33892256
Threonylhydroxyproline,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.8	Semi standard non polar	33892256
Threonylhydroxyproline,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylhydroxyproline 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 - Threonylhydroxyproline 10V, Negative-QTOF	splash10-01q9-2950000000-814a4d385498e3c0b393	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylhydroxyproline 20V, Negative-QTOF	splash10-03di-0900000000-46564381e79c440839a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylhydroxyproline 40V, Negative-QTOF	splash10-000x-9300000000-c090d91ca79f1c09d87c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylhydroxyproline 10V, Positive-QTOF	splash10-001i-0290000000-5a6d545ef61f96fd79a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylhydroxyproline 20V, Positive-QTOF	splash10-001i-9560000000-a07b2029a026d24d9624	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylhydroxyproline 40V, Positive-QTOF	splash10-08gr-9200000000-2a775d86302a360a3e77	2021-09-25	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

FDB112068

KNApSAcK ID

Not Available

Chemspider ID

35032825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69041809

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 Threonylhydroxyproline (HMDB0029062)

MOL for HMDB0029062 (Threonylhydroxyproline)

3D MOL for HMDB0029062 (Threonylhydroxyproline)

3D SDF for HMDB0029062 (Threonylhydroxyproline)

3D-SDF for HMDB0029062 (Threonylhydroxyproline)

PDB for HMDB0029062 (Threonylhydroxyproline)

3D PDB for HMDB0029062 (Threonylhydroxyproline)

SMILES for HMDB0029062 (Threonylhydroxyproline)

INCHI for HMDB0029062 (Threonylhydroxyproline)

Structure for HMDB0029062 (Threonylhydroxyproline)

3D Structure for HMDB0029062 (Threonylhydroxyproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra