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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:48 UTC

Update Date

2022-09-22 18:35:08 UTC

HMDB ID

HMDB0028867

Secondary Accession Numbers

HMDB28867

Metabolite Identification

Common Name

Hydroxyprolyl-Leucine

Description

Hydroxyprolyl-Leucine is a dipeptide composed of hydroxyproline and leucine. 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

HMDB0028867
     RDKit          3D
Hydroxyprolyl-Leucine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.0568   -0.7500    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -1.0153    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.1267   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.6586    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.8026   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -0.3551   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.0560   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.0844   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.5775    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9205    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.1537    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.3188   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.0554   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.8320   -0.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.1657   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.2301   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.0651   -2.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.1812    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0843    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.3556    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.0643    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.8471   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.5868   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    0.1484    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.3829    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.3049    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.8299   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4742    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.0188    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.4550   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.2949    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.2652    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    3.0915    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    0.2047   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.7031    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.4965   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -0.8707   -3.2413 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  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
  5 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  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
M  END


  Mrv1652304062013452D          

 17 17  0  0  0  0            999 V2000
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -5.0725    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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028867

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
LQFJGLSIESIIOM-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O4

> <MOLECULAR_WEIGHT>
244.2875

> <EXACT_MASS>
244.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.289117553160736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-3.000524950377358

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.656106039461726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7551745935798184

> <JCHEM_PKA_STRONGEST_BASIC>
9.116011206397808

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
60.35320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028867
     RDKit          3D
Hydroxyprolyl-Leucine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.0568   -0.7500    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -1.0153    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.1267   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.6586    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.8026   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -0.3551   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.0560   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.0844   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.5775    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9205    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.1537    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.3188   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.0554   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.8320   -0.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.1657   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.2301   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.0651   -2.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.1812    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0843    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.3556    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.0643    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.8471   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.5868   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    0.1484    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.3829    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.3049    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.8299   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4742    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.0188    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.4550   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.2949    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.2652    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    3.0915    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    0.2047   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.7031    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.4965   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -0.8707   -3.2413 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  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
  5 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  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 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      -0.502  -6.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -8.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.832  -6.389   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.166  -8.699   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.661  -4.857   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.167  -4.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.469  -6.032   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.907  -7.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.499  -8.699   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.832  -9.469   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.165  -9.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9                                                       
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0028867
HETATM    1  C1  UNL     1      -4.057  -0.750   1.967  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.470  -1.015   0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.293  -0.127  -0.353  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.038  -0.659   0.654  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.150  -0.803  -0.518  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.190  -0.355  -0.015  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.350  -1.056  -0.379  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.315  -2.084  -1.130  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.659  -0.577   0.127  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.696   0.921   0.290  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.183   1.154   0.348  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.490   2.319  -0.361  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.830  -0.055  -0.265  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.742  -0.832  -0.788  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.410   0.166  -1.618  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.747   1.230  -1.661  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.344  -0.065  -2.595  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.434  -1.181   2.750  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.109  -1.084   1.995  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.104   0.356   2.144  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.649  -2.064   0.349  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.823   0.847  -0.545  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.585  -0.587  -1.302  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.282   0.148   0.137  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.915   0.383   1.050  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.618  -1.305   1.484  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.033  -1.830  -0.907  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.238   0.474   0.599  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.815  -1.019   1.135  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.192   1.455  -0.537  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.213   1.295   1.210  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.478   1.265   1.437  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.654   3.092   0.225  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.584   0.205  -1.039  1.00  0.00           H  
HETATM   35  H18 UNL     1       5.298  -0.703   0.538  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.463  -0.497  -1.731  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.328  -0.871  -3.241  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   15   27
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   14   29
CONECT   10   11   30   31
CONECT   11   12   13   32
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   36
CONECT   15   16   16   17
CONECT   17   37
END

HMDB0028867
     RDKit          3D
Hydroxyprolyl-Leucine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.0568   -0.7500    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -1.0153    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.1267   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.6586    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.8026   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -0.3551   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.0560   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.0844   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.5775    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9205    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.1537    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.3188   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.0554   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.8320   -0.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.1657   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.2301   -1.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.0651   -2.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.1812    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -1.0843    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.3556    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.0643    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    0.8471   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.5868   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    0.1484    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.3829    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.3049    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.8299   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4742    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.0188    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.4550   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.2949    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.2652    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    3.0915    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    0.2047   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.7031    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.4965   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -0.8707   -3.2413 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  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
  5 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  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline leucine dipeptide	HMDB
HP-L Dipeptide	HMDB
HPL Dipeptide	HMDB
Hpro-leu	HMDB
Hydroxyproline-leucine dipeptide	HMDB
Hydroxyprolylleucine	HMDB
L-Hydroxyprolyl-L-leucine	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-4-methylpentanoate	HMDB

Chemical Formula

C₁₁H₂₀N₂O₄

Average Molecular Weight

244.2875

Monoisotopic Molecular Weight

244.142307138

IUPAC Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-4-methylpentanoic acid

Traditional Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

LQFJGLSIESIIOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	19.1 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.35 m³·mol⁻¹	ChemAxon
Polarizability	25.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.734	31661259
DarkChem	[M-H]-	156.13	31661259
DeepCCS	[M+H]+	157.033	30932474
DeepCCS	[M-H]-	153.722	30932474
DeepCCS	[M-2H]-	189.692	30932474
DeepCCS	[M+Na]+	165.772	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Leucine	CC(C)CC(NC(=O)C1CC(O)CN1)C(O)=O	3219.6	Standard polar	33892256
Hydroxyprolyl-Leucine	CC(C)CC(NC(=O)C1CC(O)CN1)C(O)=O	1861.5	Standard non polar	33892256
Hydroxyprolyl-Leucine	CC(C)CC(NC(=O)C1CC(O)CN1)C(O)=O	2058.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Leucine,1TMS,isomer #1	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2138.0	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,1TMS,isomer #2	CC(C)CC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2097.9	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,1TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2125.6	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,1TMS,isomer #4	CC(C)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2083.3	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TMS,isomer #1	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2107.5	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TMS,isomer #2	CC(C)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2119.1	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TMS,isomer #3	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2124.9	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2070.9	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TMS,isomer #5	CC(C)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2081.4	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2111.0	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2055.1	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #1	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2164.9	Standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #2	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2092.0	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #2	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2195.0	Standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2159.4	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2207.7	Standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2110.0	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2189.1	Standard non polar	33892256
Hydroxyprolyl-Leucine,4TMS,isomer #1	CC(C)CC(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	2155.5	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,4TMS,isomer #1	CC(C)CC(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	2263.4	Standard non polar	33892256
Hydroxyprolyl-Leucine,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	2378.8	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,1TBDMS,isomer #2	CC(C)CC(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2359.7	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,1TBDMS,isomer #3	CC(C)CC(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2377.1	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2342.6	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2579.9	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TBDMS,isomer #2	CC(C)CC(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2589.0	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2628.7	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TBDMS,isomer #4	CC(C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2556.0	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TBDMS,isomer #5	CC(C)CC(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2574.5	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,2TBDMS,isomer #6	CC(C)CC(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.1	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #1	CC(C)CC(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	2748.7	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #1	CC(C)CC(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	2740.6	Standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #2	CC(C)CC(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	2817.4	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #2	CC(C)CC(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	2760.4	Standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #3	CC(C)CC(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	2844.5	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #3	CC(C)CC(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	2759.4	Standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #4	CC(C)CC(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	2781.7	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,3TBDMS,isomer #4	CC(C)CC(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	2777.4	Standard non polar	33892256
Hydroxyprolyl-Leucine,4TBDMS,isomer #1	CC(C)CC(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	3035.3	Semi standard non polar	33892256
Hydroxyprolyl-Leucine,4TBDMS,isomer #1	CC(C)CC(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	2997.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-9410000000-ed6119c56081080a18ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Leucine GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-5903000000-a87cebe0e7f2572b3b89	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Leucine 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-Leucine 10V, Positive-QTOF	splash10-004i-2290000000-f4a26b234d136a559206	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 20V, Positive-QTOF	splash10-015i-9320000000-f5bfaeebf7f56d7af903	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 40V, Positive-QTOF	splash10-014i-9000000000-8f1c1496debb3395b304	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 10V, Negative-QTOF	splash10-0006-0390000000-360928caf8f51e043110	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 20V, Negative-QTOF	splash10-01sl-1930000000-502f2c81aada08129310	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 40V, Negative-QTOF	splash10-01qi-9400000000-3aeb6fcc7b50b110534e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 10V, Negative-QTOF	splash10-0006-0190000000-60ca2f6090a500aefde0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 20V, Negative-QTOF	splash10-01q9-2900000000-6d70a95a0dac16007ad3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 40V, Negative-QTOF	splash10-01po-9200000000-9a61a6563d08398bb645	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 10V, Positive-QTOF	splash10-0002-6790000000-0592e5224a4d55de1e81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 20V, Positive-QTOF	splash10-01p9-9300000000-d5bf16c21250dfedc25a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Leucine 40V, Positive-QTOF	splash10-02mj-9200000000-9644575e155d1af80f04	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB111897

KNApSAcK ID

Not Available

Chemspider ID

10480082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21777566

PDB ID

Not Available

ChEBI ID

176441

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hydroxyprolyl-Leucine (HMDB0028867)

MOL for HMDB0028867 (Hydroxyprolyl-Leucine)

3D MOL for HMDB0028867 (Hydroxyprolyl-Leucine)

3D SDF for HMDB0028867 (Hydroxyprolyl-Leucine)

3D-SDF for HMDB0028867 (Hydroxyprolyl-Leucine)

PDB for HMDB0028867 (Hydroxyprolyl-Leucine)

3D PDB for HMDB0028867 (Hydroxyprolyl-Leucine)

SMILES for HMDB0028867 (Hydroxyprolyl-Leucine)

INCHI for HMDB0028867 (Hydroxyprolyl-Leucine)

Structure for HMDB0028867 (Hydroxyprolyl-Leucine)

3D Structure for HMDB0028867 (Hydroxyprolyl-Leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra