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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:01 UTC

Update Date

2021-09-14 15:46:19 UTC

HMDB ID

HMDB0028930

Secondary Accession Numbers

HMDB28930

Metabolite Identification

Common Name

Leucylhydroxyproline

Description

Leucylhydroxyproline, also known as L-HP dipeptide or leu-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. Leucylhydroxyproline 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 leucylhydroxyproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Leucylhydroxyproline.

Structure

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

HMDB0028930
     RDKit          3D
Leucylhydroxyproline
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.9586   -0.1627   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.2114    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.5050    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.5292    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -0.0705   -0.5129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278   -1.4452   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.7520   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    2.0234   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.3981   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.3338   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.5279   -0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537    1.0571   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -0.8253   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.9134   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4461   -1.2929    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.4501    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.5022    2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.9944   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -0.2230   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.8331   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.2460    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    1.5976    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.4300    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.2049    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.4494    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    1.5722    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.0228   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.6213    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -2.0445   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.0948   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    1.9014    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.4118    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.7941   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.6418   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.8623   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -1.7349   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.1509    2.8397 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 17 37  1  0
M  END


  Mrv1652304062013552D          

 17 17  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  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
 9997.859710000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.574110001.7627    0.0000 C   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
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028930

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t7-,8+,9+/m1/s1

> <INCHI_KEY>
JCCZCUUYYHWRGX-VGMNWLOBSA-N

> <FORMULA>
C11H20N2O4

> <MOLECULAR_WEIGHT>
244.291

> <EXACT_MASS>
244.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.344213006713066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-3.0006214076385582

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826415847135124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.750956860051281

> <JCHEM_PKA_STRONGEST_BASIC>
8.425391378211522

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
60.475300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028930
     RDKit          3D
Leucylhydroxyproline
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.9586   -0.1627   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.2114    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.5050    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.5292    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -0.0705   -0.5129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278   -1.4452   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.7520   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    2.0234   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.3981   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.3338   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.5279   -0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537    1.0571   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -0.8253   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.9134   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4461   -1.2929    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.4501    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.5022    2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.9944   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -0.2230   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.8331   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.2460    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    1.5976    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.4300    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.2049    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.4494    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    1.5722    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.0228   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.6213    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -2.0445   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.0948   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    1.9014    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.4118    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.7941   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.6418   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.8623   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -1.7349   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.1509    2.8397 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 17 37  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  C   UNK     0    8662.6718667.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.0058669.957   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   16   17                                                  
CONECT   13   15   12                                                       
CONECT   14   15                                                            
CONECT   15   13   14   10                                                  
CONECT   16   12                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028930
HETATM    1  C1  UNL     1      -3.959  -0.163  -0.906  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.307  -0.211   0.465  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.240   0.505   1.419  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.992   0.529   0.482  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.006  -0.070  -0.513  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.728  -1.445  -0.218  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.194   0.752  -0.486  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.037   2.023  -0.620  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.540   0.398  -0.341  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.644   1.334  -0.299  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.896   0.528  -0.535  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.654   1.057  -1.605  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.396  -0.825  -0.993  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.069  -0.913  -0.215  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.446  -1.293   1.163  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.920  -2.450   1.315  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.324  -0.502   2.268  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.616  -0.994  -1.552  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.054  -0.223  -0.741  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.735   0.833  -1.330  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.213  -1.246   0.822  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.208   1.598   1.151  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.947   0.430   2.465  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.300   0.205   1.235  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.565   0.449   1.485  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.168   1.572   0.179  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.482  -0.023  -1.529  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.757  -1.621   0.800  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.461  -2.045  -0.693  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.587   2.095  -1.107  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.679   1.901   0.652  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.517   0.412   0.365  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.148   1.794  -2.046  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.072  -1.642  -0.675  1.00  0.00           H  
HETATM   35  H18 UNL     1       3.153  -0.862  -2.058  1.00  0.00           H  
HETATM   36  H19 UNL     1       1.459  -1.735  -0.645  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.077  -0.151   2.840  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5    6    7   27
CONECT    6   28   29
CONECT    7    8    8    9
CONECT    9   10   14
CONECT   10   11   30   31
CONECT   11   12   13   32
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   15   36
CONECT   15   16   16   17
CONECT   17   37
END

HMDB0028930
     RDKit          3D
Leucylhydroxyproline
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.9586   -0.1627   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.2114    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.5050    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.5292    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -0.0705   -0.5129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278   -1.4452   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.7520   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    2.0234   -0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.3981   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.3338   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.5279   -0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6537    1.0571   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -0.8253   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.9134   -0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4461   -1.2929    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.4501    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.5022    2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.9944   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -0.2230   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    0.8331   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.2460    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    1.5976    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.4300    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.2049    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.4494    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    1.5722    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.0228   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.6213    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -2.0445   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.0948   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    1.9014    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.4118    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.7941   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.6418   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.8623   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -1.7349   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.1509    2.8397 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 17 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Leucine hydroxyproline dipeptide	HMDB
L-HP Dipeptide	HMDB
L-Leucyl-L-hydroxyproline	HMDB
Leu-hpro	HMDB
Leucine-hydroxyproline dipeptide	HMDB
LHP Dipeptide	HMDB
Leu-hyp	HMDB
L-Leu-L-hyp	HMDB
Leucyl-hydroxyproline	HMDB
(4R)-L-Leucyl-4-hydroxy-L-proline	HMDB
(2S,4R)-1-[(2S)-2-Amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylate	HMDB
Leucylhydroxyproline	HMDB

Chemical Formula

C₁₁H₂₀N₂O₄

Average Molecular Weight

244.291

Monoisotopic Molecular Weight

244.142307132

IUPAC Name

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

Traditional Name

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

CAS Registry Number

63912-01-6

SMILES

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

InChI Identifier

InChI=1S/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t7-,8+,9+/m1/s1

InChI Key

JCCZCUUYYHWRGX-VGMNWLOBSA-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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Proline or derivatives
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
Carboxamide group
Secondary alcohol
Amino acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028930)

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	-3.0	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	45.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.48 m³·mol⁻¹	ChemAxon
Polarizability	25.34 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
DeepCCS	[M+H]+	165.905	30932474
DeepCCS	[M-H]-	163.547	30932474
DeepCCS	[M-2H]-	196.433	30932474
DeepCCS	[M+Na]+	171.998	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.	1.71 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7402 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	351.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	682.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	72.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.3 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	278.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	676.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	603.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	106.6 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	880.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	470.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	476.6 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	245.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leucylhydroxyproline	CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	3046.4	Standard polar	33892256
Leucylhydroxyproline	CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2027.9	Standard non polar	33892256
Leucylhydroxyproline	CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2111.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leucylhydroxyproline,1TMS,isomer #1	CC(C)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	2075.8	Semi standard non polar	33892256
Leucylhydroxyproline,1TMS,isomer #2	CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	2026.4	Semi standard non polar	33892256
Leucylhydroxyproline,1TMS,isomer #3	CC(C)C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2079.5	Semi standard non polar	33892256
Leucylhydroxyproline,2TMS,isomer #1	CC(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	2051.5	Semi standard non polar	33892256
Leucylhydroxyproline,2TMS,isomer #2	CC(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	2076.2	Semi standard non polar	33892256
Leucylhydroxyproline,2TMS,isomer #3	CC(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	2059.2	Semi standard non polar	33892256
Leucylhydroxyproline,2TMS,isomer #4	CC(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	2188.3	Semi standard non polar	33892256
Leucylhydroxyproline,3TMS,isomer #1	CC(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	2054.2	Semi standard non polar	33892256
Leucylhydroxyproline,3TMS,isomer #1	CC(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	2171.9	Standard non polar	33892256
Leucylhydroxyproline,3TMS,isomer #2	CC(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	2232.3	Semi standard non polar	33892256
Leucylhydroxyproline,3TMS,isomer #2	CC(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	2261.9	Standard non polar	33892256
Leucylhydroxyproline,3TMS,isomer #3	CC(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	2197.2	Semi standard non polar	33892256
Leucylhydroxyproline,3TMS,isomer #3	CC(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	2221.0	Standard non polar	33892256
Leucylhydroxyproline,4TMS,isomer #1	CC(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	2255.3	Semi standard non polar	33892256
Leucylhydroxyproline,4TMS,isomer #1	CC(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	2291.0	Standard non polar	33892256
Leucylhydroxyproline,1TBDMS,isomer #1	CC(C)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2307.8	Semi standard non polar	33892256
Leucylhydroxyproline,1TBDMS,isomer #2	CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2268.4	Semi standard non polar	33892256
Leucylhydroxyproline,1TBDMS,isomer #3	CC(C)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2307.9	Semi standard non polar	33892256
Leucylhydroxyproline,2TBDMS,isomer #1	CC(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	2513.7	Semi standard non polar	33892256
Leucylhydroxyproline,2TBDMS,isomer #2	CC(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	2563.1	Semi standard non polar	33892256
Leucylhydroxyproline,2TBDMS,isomer #3	CC(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	2524.9	Semi standard non polar	33892256
Leucylhydroxyproline,2TBDMS,isomer #4	CC(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	2633.4	Semi standard non polar	33892256
Leucylhydroxyproline,3TBDMS,isomer #1	CC(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	2757.9	Semi standard non polar	33892256
Leucylhydroxyproline,3TBDMS,isomer #1	CC(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	2730.3	Standard non polar	33892256
Leucylhydroxyproline,3TBDMS,isomer #2	CC(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	2917.2	Semi standard non polar	33892256
Leucylhydroxyproline,3TBDMS,isomer #2	CC(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	2836.2	Standard non polar	33892256
Leucylhydroxyproline,3TBDMS,isomer #3	CC(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	2871.0	Semi standard non polar	33892256
Leucylhydroxyproline,3TBDMS,isomer #3	CC(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	2809.2	Standard non polar	33892256
Leucylhydroxyproline,4TBDMS,isomer #1	CC(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	3124.2	Semi standard non polar	33892256
Leucylhydroxyproline,4TBDMS,isomer #1	CC(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	3004.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leucylhydroxyproline 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 - Leucylhydroxyproline 10V, Positive-QTOF	splash10-0002-2290000000-554db08976608eadf898	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylhydroxyproline 20V, Positive-QTOF	splash10-029b-6690000000-39233a7edde78a7631a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylhydroxyproline 40V, Positive-QTOF	splash10-03dr-9300000000-f720f8d4a447d124a55f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylhydroxyproline 10V, Negative-QTOF	splash10-004l-0390000000-da820724baba8531d48b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylhydroxyproline 20V, Negative-QTOF	splash10-03di-0900000000-4b7d66602f4b0b1d0868	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucylhydroxyproline 40V, Negative-QTOF	splash10-0a5c-9300000000-8df175798955dd58ffd6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111957

KNApSAcK ID

Not Available

Chemspider ID

25050183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25227057

PDB ID

Not Available

ChEBI ID

188969

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 Leucylhydroxyproline (HMDB0028930)

MOL for HMDB0028930 (Leucylhydroxyproline)

3D MOL for HMDB0028930 (Leucylhydroxyproline)

3D SDF for HMDB0028930 (Leucylhydroxyproline)

3D-SDF for HMDB0028930 (Leucylhydroxyproline)

PDB for HMDB0028930 (Leucylhydroxyproline)

3D PDB for HMDB0028930 (Leucylhydroxyproline)

SMILES for HMDB0028930 (Leucylhydroxyproline)

INCHI for HMDB0028930 (Leucylhydroxyproline)

Structure for HMDB0028930 (Leucylhydroxyproline)

3D Structure for HMDB0028930 (Leucylhydroxyproline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra