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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

HMDB0028866

Secondary Accession Numbers

HMDB28866

Metabolite Identification

Common Name

Hydroxyprolyl-Isoleucine

Description

Hydroxyprolyl-Isoleucine is a dipeptide composed of hydroxyproline and isoleucine. 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

HMDB0028866
     RDKit          3D
Hydroxyprolyl-Isoleucine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.8406    1.4004    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.3840    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.2732   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.7877   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.1214    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2070   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.6200    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.4698    0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.5705   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.8111   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -0.4936   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.4317   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.8653   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.5136   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -1.4031    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.3589    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -1.6588    2.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    2.3619    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    1.6235    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.0183    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    0.7505   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.5654    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.2539   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.7422   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.8638   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.5545   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.6762    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.9127   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.7361   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.3129    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.4356   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.4177   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -1.1255    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.7636    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.4124   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.3992   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.8887    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 22  1  0
  3 23  1  0
  4 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
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    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
  3  4  1  0  0  0  0
  3  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>
HMDB0028866

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4/c1-3-6(2)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>
JKCPTRCNCMWJJG-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O4

> <MOLECULAR_WEIGHT>
244.2875

> <EXACT_MASS>
244.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.397453433808323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.922558691214542

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.564632976937073

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751477321402517

> <JCHEM_PKA_STRONGEST_BASIC>
9.115980513685466

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
60.27620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028866
     RDKit          3D
Hydroxyprolyl-Isoleucine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.8406    1.4004    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.3840    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.2732   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.7877   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.1214    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2070   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.6200    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.4698    0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.5705   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.8111   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -0.4936   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.4317   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.8653   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.5136   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -1.4031    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.3589    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -1.6588    2.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    2.3619    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    1.6235    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.0183    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    0.7505   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.5654    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.2539   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.7422   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.8638   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.5545   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.6762    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.9127   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.7361   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.3129    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.4356   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.4177   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -1.1255    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.7636    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.4124   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.3992   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.8887    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 22  1  0
  3 23  1  0
  4 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       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.165  -4.849   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                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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    HMDB0028866
HETATM    1  C1  UNL     1      -3.841   1.400   1.531  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.844   0.384   0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.544   0.273  -0.295  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.701  -0.788  -1.377  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.378  -0.121   0.577  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.150  -0.207  -0.186  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.967   0.620   0.054  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.866   1.470   0.988  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.226   0.570  -0.688  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.887  -0.811  -0.598  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.351  -0.494  -0.753  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.163  -1.432  -0.116  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.463   0.865  -0.109  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.199   1.514  -0.250  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.589  -1.403   1.301  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.749  -2.359   1.171  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.659  -1.659   2.136  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.396   2.362   1.194  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.905   1.624   1.779  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.382   1.018   2.465  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.641   0.751  -0.297  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.200  -0.565   0.809  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.252   1.254  -0.754  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.928  -1.742  -0.841  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.827  -0.864  -2.031  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.625  -0.554  -1.974  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.299   0.676   1.361  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.105  -0.913  -0.940  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.077   0.736  -1.795  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.656  -1.313   0.343  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.571  -1.436  -1.444  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.654  -0.418  -1.815  1.00  0.00           H  
HETATM   33  H16 UNL     1       5.274  -1.126   0.819  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.744   0.764   0.972  1.00  0.00           H  
HETATM   35  H18 UNL     1       5.275   1.412  -0.653  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.230   2.399  -0.764  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.589  -1.889   3.110  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   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

HMDB0028866
     RDKit          3D
Hydroxyprolyl-Isoleucine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -3.8406    1.4004    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.3840    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.2732   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.7877   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.1214    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2070   -0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.6200    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.4698    0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.5705   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.8111   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -0.4936   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.4317   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.8653   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.5136   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -1.4031    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.3589    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -1.6588    2.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    2.3619    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    1.6235    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.0183    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    0.7505   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.5654    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.2539   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.7422   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.8638   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.5545   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.6762    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.9127   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.7361   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.3129    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.4356   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -0.4177   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -1.1255    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.7636    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.4124   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    2.3992   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.8887    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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
  2 22  1  0
  3 23  1  0
  4 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 isoleucine dipeptide	HMDB
HP-I dipeptide	HMDB
HPI dipeptide	HMDB
Hpro-ile	HMDB
Hydroxyproline-isoleucine dipeptide	HMDB
Hydroxyprolylisoleucine	HMDB
L-Hydroxyprolyl-L-isoleucine	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-methylpentanoate	HMDB

Chemical Formula

C₁₁H₂₀N₂O₄

Average Molecular Weight

244.2875

Monoisotopic Molecular Weight

244.142307138

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H20N2O4/c1-3-6(2)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

JKCPTRCNCMWJJG-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
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
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
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
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: HMDB0028866)

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	-2.92	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.5 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.9	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.75	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	60.28 m³·mol⁻¹	ChemAxon
Polarizability	25.4 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]+	158.884	31661259
DarkChem	[M-H]-	153.411	31661259
DeepCCS	[M+H]+	153.014	30932474
DeepCCS	[M-H]-	150.483	30932474
DeepCCS	[M-2H]-	185.418	30932474
DeepCCS	[M+Na]+	161.374	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	158.0	32859911
AllCCS	[M+HCOO]-	158.6	32859911

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.	1.58 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7705 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	323.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	768.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.9 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	160.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	301.8 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	282.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	659.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	179.6 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	893.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	440.2 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	221.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Isoleucine	CCC(C)C(NC(=O)C1CC(O)CN1)C(O)=O	3165.7	Standard polar	33892256
Hydroxyprolyl-Isoleucine	CCC(C)C(NC(=O)C1CC(O)CN1)C(O)=O	1893.5	Standard non polar	33892256
Hydroxyprolyl-Isoleucine	CCC(C)C(NC(=O)C1CC(O)CN1)C(O)=O	2075.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Isoleucine,1TMS,isomer #1	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O	2173.3	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TMS,isomer #2	CCC(C)C(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C	2132.4	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2092.8	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TMS,isomer #4	CCC(C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O	2095.4	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1)C(=O)O[Si](C)(C)C	2139.4	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TMS,isomer #2	CCC(C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2098.4	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TMS,isomer #3	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O	2144.5	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2074.2	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TMS,isomer #5	CCC(C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2106.7	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2082.2	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2062.4	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2145.2	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #2	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2125.8	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #2	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2185.9	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2139.7	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2174.4	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2109.9	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2169.8	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,4TMS,isomer #1	CCC(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	2171.7	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,4TMS,isomer #1	CCC(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	2232.2	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TBDMS,isomer #1	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O	2417.1	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TBDMS,isomer #2	CCC(C)C(NC(=O)C1CC(O)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2384.3	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	2347.3	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,1TBDMS,isomer #4	CCC(C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2359.9	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)C(=O)O[Si](C)(C)C(C)(C)C	2613.9	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TBDMS,isomer #2	CCC(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	2566.1	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)C(=O)O	2650.3	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TBDMS,isomer #4	CCC(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	2550.9	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2592.0	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,2TBDMS,isomer #6	CCC(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	2552.1	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #1	CCC(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	2753.6	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #1	CCC(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	2703.1	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #2	CCC(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	2845.6	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #2	CCC(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	2738.5	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #3	CCC(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	2835.3	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #3	CCC(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	2727.3	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #4	CCC(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	2776.6	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,3TBDMS,isomer #4	CCC(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	2748.4	Standard non polar	33892256
Hydroxyprolyl-Isoleucine,4TBDMS,isomer #1	CCC(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	3048.2	Semi standard non polar	33892256
Hydroxyprolyl-Isoleucine,4TBDMS,isomer #1	CCC(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	2959.4	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-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-9410000000-a813918ffaa39d17d99d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Isoleucine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9111000000-295a141e6f0c6bb24f34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Isoleucine 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-Isoleucine 10V, Positive-QTOF	splash10-004i-1390000000-a4a5dbdda5be1a27780d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 20V, Positive-QTOF	splash10-00li-9320000000-be0c39828a5e01508343	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 40V, Positive-QTOF	splash10-014i-9100000000-240abe4a48c3fc32ef56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 10V, Negative-QTOF	splash10-0006-0490000000-f86ffb121cddd18f051d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 20V, Negative-QTOF	splash10-01sl-1940000000-4814c853f54ecbb455e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 40V, Negative-QTOF	splash10-01qi-9500000000-09e6a7cbb7e9673dad29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 10V, Negative-QTOF	splash10-004l-0590000000-7751a5972c7e161f259b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 20V, Negative-QTOF	splash10-01q9-3900000000-8c87782b07c417aca956	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 40V, Negative-QTOF	splash10-01ox-9200000000-30f37dcc5366bc5ae58b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 10V, Positive-QTOF	splash10-0002-2490000000-7a964aa03a39d32fcae1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 20V, Positive-QTOF	splash10-01p9-9410000000-8bf1262614a1758a5d3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Isoleucine 40V, Positive-QTOF	splash10-00di-9200000000-e1f2721038f8546707e3	2021-09-23	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

FDB111896

KNApSAcK ID

Not Available

Chemspider ID

35032804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61157357

PDB ID

Not Available

ChEBI ID

176446

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-Isoleucine (HMDB0028866)

MOL for HMDB0028866 (Hydroxyprolyl-Isoleucine)

3D MOL for HMDB0028866 (Hydroxyprolyl-Isoleucine)

3D SDF for HMDB0028866 (Hydroxyprolyl-Isoleucine)

3D-SDF for HMDB0028866 (Hydroxyprolyl-Isoleucine)

PDB for HMDB0028866 (Hydroxyprolyl-Isoleucine)

3D PDB for HMDB0028866 (Hydroxyprolyl-Isoleucine)

SMILES for HMDB0028866 (Hydroxyprolyl-Isoleucine)

INCHI for HMDB0028866 (Hydroxyprolyl-Isoleucine)

Structure for HMDB0028866 (Hydroxyprolyl-Isoleucine)

3D Structure for HMDB0028866 (Hydroxyprolyl-Isoleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra