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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:49 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0028873

Secondary Accession Numbers

HMDB28873

Metabolite Identification

Common Name

Hydroxyprolyl-Threonine

Description

Hydroxyprolyl-Threonine is a dipeptide composed of hydroxyproline and threonine. 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

HMDB0028873
     RDKit          3D
Hydroxyprolyl-Threonine
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.9719   -0.9210    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.4022    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    1.2404    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.2886   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.2469   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4835   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    1.6630   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.1017   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.6344    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.3613    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    0.3388    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.4191   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.7553   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.4421   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.4069   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.0497   -1.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.4150    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.7113    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.5995    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.8753    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.4659    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.3445   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2183   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.9923   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.7283    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.1345    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -1.3269    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    1.2974    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    1.2780   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -0.2557   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.7746   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.9191   -1.8736 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
  5  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
  4 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  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
M  END

  Mrv1652304062013462D          

 16 16  0  0  0  0            999 V2000
    1.9165   -3.3027    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
    0.4875   -3.3027    0.0000 O   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
    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
    1.9165   -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  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028873

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O

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

> <INCHI_KEY>
HBWOJLKKRRLNRN-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.342475355250162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-4.884187631245721

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.602293327556936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4288507506676082

> <JCHEM_PKA_STRONGEST_BASIC>
9.115086824835528

> <JCHEM_POLAR_SURFACE_AREA>
118.89000000000001

> <JCHEM_REFRACTIVITY>
52.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028873
     RDKit          3D
Hydroxyprolyl-Threonine
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.9719   -0.9210    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.4022    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    1.2404    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.2886   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.2469   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4835   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    1.6630   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.1017   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.6344    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.3613    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    0.3388    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.4191   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.7553   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.4421   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.4069   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.0497   -1.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.4150    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.7113    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.5995    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.8753    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.4659    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.3445   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2183   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.9923   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.7283    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.1345    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -1.3269    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    1.2974    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    1.2780   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -0.2557   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.7746   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.9191   -1.8736 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
  5  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
  4 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  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 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       3.577  -6.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.244  -5.395   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.910  -6.165   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.244  -3.855   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.910  -3.085   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.910  -1.545   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.244  -0.775   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.424  -0.775   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.830  -1.401   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.861  -0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.091   1.077   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.717   2.484   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.585   0.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.577  -1.545   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.911  -3.855   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8                                                       
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0028873
HETATM    1  C1  UNL     1       2.972  -0.921   1.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.792   0.402   0.764  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.034   1.240   1.560  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.128   0.289  -0.579  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.796  -0.247  -0.513  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.357   0.484  -0.892  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.176   1.663  -1.305  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.699  -0.102  -0.809  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.037  -0.634   0.550  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.500  -0.361   0.729  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.748   0.339   1.912  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.932   0.419  -0.464  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.752   0.755  -1.224  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.975  -0.442  -1.566  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.566  -1.407  -2.252  1.00  0.00           O  
HETATM   16  O5  UNL     1       4.293  -0.050  -1.752  1.00  0.00           O  
HETATM   17  H1  UNL     1       1.987  -1.415   1.617  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.417  -0.711   2.449  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.654  -1.599   0.927  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.776   0.875   0.611  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.587   1.466   2.371  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.078   1.345  -0.969  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.638  -1.218  -0.174  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.701  -0.992  -1.505  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.842  -1.728   0.621  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.471  -0.134   1.354  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.053  -1.327   0.807  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.925   1.297   1.726  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.560   1.278  -0.208  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.557  -0.256  -1.113  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.917   0.775  -2.254  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.538   0.919  -1.874  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5   14   22
CONECT    5    6   23
CONECT    6    7    7    8
CONECT    8    9   13   24
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   13   29   30
CONECT   13   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0028873
     RDKit          3D
Hydroxyprolyl-Threonine
 32 32  0  0  0  0  0  0  0  0999 V2000
    2.9719   -0.9210    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.4022    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    1.2404    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.2886   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.2469   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4835   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    1.6630   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.1017   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -0.6344    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.3613    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    0.3388    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.4191   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.7553   -1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.4421   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.4069   -2.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.0497   -1.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.4150    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.7113    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.5995    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.8753    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.4659    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.3445   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2183   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.9923   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.7283    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.1345    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -1.3269    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    1.2974    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    1.2780   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -0.2557   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.7746   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.9191   -1.8736 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
  5  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
  4 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  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
HP-T Dipeptide	HMDB
Hpro-THR	HMDB
HPT Dipeptide	HMDB
Hydroxyproline threonine dipeptide	HMDB
Hydroxyproline-threonine dipeptide	HMDB
Hydroxyprolylthreonine	HMDB
L-Hydroxyprolyl-L-threonine	HMDB
3-Hydroxy-2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}butanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.2337

Monoisotopic Molecular Weight

232.105921632

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O

InChI Identifier

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

InChI Key

HBWOJLKKRRLNRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acyl
Fatty acid
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028873)

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	-4.89	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	53.5 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.9	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.64 m³·mol⁻¹	ChemAxon
Polarizability	22.34 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]+	153.921	31661259
DarkChem	[M-H]-	149.704	31661259
DeepCCS	[M+H]+	145.022	30932474
DeepCCS	[M-H]-	142.659	30932474
DeepCCS	[M-2H]-	177.731	30932474
DeepCCS	[M+Na]+	153.269	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.0	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Threonine	CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O	3423.9	Standard polar	33892256
Hydroxyprolyl-Threonine	CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O	1943.2	Standard non polar	33892256
Hydroxyprolyl-Threonine	CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O	2239.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O)CN1)C(=O)O	2154.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TMS,isomer #2	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2180.5	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TMS,isomer #3	CC(O)C(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2156.4	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TMS,isomer #4	CC(O)C(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2140.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TMS,isomer #5	CC(O)C(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2114.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2180.7	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2099.8	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2172.4	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2170.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2169.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #5	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2184.8	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #6	CC(O)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2149.8	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #7	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2171.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2126.7	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TMS,isomer #9	CC(O)C(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2136.3	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2178.5	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2127.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2153.0	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2206.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2127.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2178.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2180.0	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #7	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2105.3	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #8	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2156.5	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TMS,isomer #9	CC(O)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2149.9	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2118.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2221.4	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2189.4	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2243.4	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2221.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2251.4	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2202.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2250.2	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2168.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2245.1	Standard non polar	33892256
Hydroxyprolyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2258.5	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2304.4	Standard non polar	33892256
Hydroxyprolyl-Threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CC(O)CN1)C(=O)O	2421.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	2435.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TBDMS,isomer #3	CC(O)C(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2424.0	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TBDMS,isomer #4	CC(O)C(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2398.0	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,1TBDMS,isomer #5	CC(O)C(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2385.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	2670.3	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #10	CC(O)C(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2584.7	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2635.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2639.8	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2662.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #5	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2665.8	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #6	CC(O)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2622.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #7	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2669.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #8	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2598.8	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,2TBDMS,isomer #9	CC(O)C(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2633.5	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2838.3	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #10	CC(O)C(C(=O)O[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	2808.7	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2839.9	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(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)C(=O)O	2927.7	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2803.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2875.3	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #7	CC(O)C(C(=O)O[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	2796.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #8	CC(O)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2892.9	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,3TBDMS,isomer #9	CC(O)C(C(=O)O)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	2856.5	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[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	2965.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[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	2962.2	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(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)C(=O)O[Si](C)(C)C(C)(C)C	3091.6	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(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)C(=O)O[Si](C)(C)C(C)(C)C	2976.2	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)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	3107.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)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	2986.3	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[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	3046.1	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[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	3011.7	Standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #5	CC(O)C(C(=O)O[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	3052.2	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,4TBDMS,isomer #5	CC(O)C(C(=O)O[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	2990.2	Standard non polar	33892256
Hydroxyprolyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[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	3284.3	Semi standard non polar	33892256
Hydroxyprolyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[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	3202.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-9610000000-80843f53c3bddb868ce2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Threonine GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-5911400000-8641865545919b024cc0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Threonine 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-Threonine 10V, Positive-QTOF	splash10-014j-1790000000-5878e774911c7564680f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 20V, Positive-QTOF	splash10-014j-8920000000-0528dd92d866a5b76a79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 40V, Positive-QTOF	splash10-014i-9200000000-a719060dd18b0325b45b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 10V, Negative-QTOF	splash10-02ar-0980000000-6c9c0b793dad489ad047	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 20V, Negative-QTOF	splash10-014i-0920000000-3ac8c3f02376be82958c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 40V, Negative-QTOF	splash10-0g4l-9500000000-9f7ee57840f91e8b9d66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 10V, Negative-QTOF	splash10-001i-0490000000-403fd050315b6d059089	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 20V, Negative-QTOF	splash10-03fr-5920000000-507758f2804435d6966b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 40V, Negative-QTOF	splash10-0006-9100000000-e1969cc323958ccf6222	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 10V, Positive-QTOF	splash10-01p9-9400000000-ce1cc8e25dc2db23954a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 20V, Positive-QTOF	splash10-000i-9200000000-eb5f1d38dc6054118556	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Threonine 40V, Positive-QTOF	splash10-044i-9400000000-41c744ee17e2f251748b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB111902

KNApSAcK ID

Not Available

Chemspider ID

35032808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61158058

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

Carpenter RD, Fettinger JC, Lam KS, Kurth MJ: Asymmetric catalysis: resin-bound hydroxyprolylthreonine derivatives in enamine-mediated reactions. Angew Chem Int Ed Engl. 2008;47(34):6407-10. doi: 10.1002/anie.200801811. [PubMed:18624312 ]

Showing metabocard for Hydroxyprolyl-Threonine (HMDB0028873)

MOL for HMDB0028873 (Hydroxyprolyl-Threonine)

3D MOL for HMDB0028873 (Hydroxyprolyl-Threonine)

3D SDF for HMDB0028873 (Hydroxyprolyl-Threonine)

3D-SDF for HMDB0028873 (Hydroxyprolyl-Threonine)

PDB for HMDB0028873 (Hydroxyprolyl-Threonine)

3D PDB for HMDB0028873 (Hydroxyprolyl-Threonine)

SMILES for HMDB0028873 (Hydroxyprolyl-Threonine)

INCHI for HMDB0028873 (Hydroxyprolyl-Threonine)

Structure for HMDB0028873 (Hydroxyprolyl-Threonine)

3D Structure for HMDB0028873 (Hydroxyprolyl-Threonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra