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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:47 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028865

Secondary Accession Numbers

HMDB28865

Metabolite Identification

Common Name

Hydroxyprolyl-Histidine

Description

Hydroxyprolyl-Histidine is a dipeptide composed of hydroxyproline and histidine. 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

HMDB0028865
     RDKit          3D
Hydroxyprolyl-Histidine
 35 36  0  0  0  0  0  0  0  0999 V2000
    0.2535   -2.5483    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -2.2795   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -3.3019   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.9357   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.4268   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.3270    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -1.3402    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.8611    2.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    0.4014    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.7489    1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.0366   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.5867   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.3366   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.5058   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.8316    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.3350   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    0.8603    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.8987   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    2.0118   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -3.9674   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.0044   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.0370   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.5974   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -2.3469    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    1.0632    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.6887    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.1920    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.3426    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.0157    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.5697    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -0.7719   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.0272    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1622   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    1.2309   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    2.7784   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10  6  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv1652304062013442D          

 19 20  0  0  0  0            999 V2000
    2.1015   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -4.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028865

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-7-2-8(13-4-7)10(17)15-9(11(18)19)1-6-3-12-5-14-6/h3,5,7-9,13,16H,1-2,4H2,(H,12,14)(H,15,17)(H,18,19)

> <INCHI_KEY>
JZJSKYCAKGGJBO-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.93477692261164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-4.995032526416972

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.679947135537155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2875953762687273

> <JCHEM_PKA_STRONGEST_BASIC>
9.117330215761394

> <JCHEM_POLAR_SURFACE_AREA>
127.34

> <JCHEM_REFRACTIVITY>
64.2413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028865
     RDKit          3D
Hydroxyprolyl-Histidine
 35 36  0  0  0  0  0  0  0  0999 V2000
    0.2535   -2.5483    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -2.2795   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -3.3019   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.9357   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.4268   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.3270    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -1.3402    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.8611    2.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    0.4014    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.7489    1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.0366   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.5867   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.3366   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.5058   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.8316    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.3350   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    0.8603    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.8987   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    2.0118   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -3.9674   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.0044   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.0370   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.5974   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -2.3469    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    1.0632    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.6887    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.1920    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.3426    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.0157    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.5697    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -0.7719   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.0272    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1622   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    1.2309   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    2.7784   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10  6  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  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  N   UNK     0       3.923  -3.725   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.923  -5.265   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.256  -6.035   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.589  -6.035   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.182  -5.409   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.152  -6.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.922  -7.887   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.295  -9.294   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.428  -7.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.256  -2.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.256  -1.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.590  -0.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.751   0.886   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.257   1.206   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.027  -0.127   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.997  -1.272   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.924  -2.955   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.590  -5.265   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    1   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0028865
HETATM    1  O1  UNL     1       0.253  -2.548   0.609  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.118  -2.279  -0.265  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.946  -3.302  -0.701  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.294  -0.936  -0.847  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.708  -0.427  -0.726  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.156  -0.327   0.682  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.777  -1.340   1.370  1.00  0.00           C  
HETATM    8  N1  UNL     1       4.019  -0.861   2.601  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.559   0.401   2.655  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.020   0.749   1.472  1.00  0.00           N  
HETATM   11  N3  UNL     1       0.334  -0.037  -0.252  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.685   0.587  -1.015  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.739   0.337  -2.244  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.666   1.506  -0.405  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.524   0.832   0.635  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.692   0.335  -0.160  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.859   0.860   0.429  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.527   0.899  -1.556  1.00  0.00           C  
HETATM   19  N4  UNL     1      -2.629   2.012  -1.353  1.00  0.00           N  
HETATM   20  H1  UNL     1       2.362  -3.967  -0.058  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.062  -1.004  -1.929  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.397  -1.037  -1.333  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.724   0.597  -1.152  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.037  -2.347   1.018  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.610   1.063   3.532  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.583   1.689   1.239  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.357   0.192   0.787  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.151   2.343   0.137  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.915   0.016   1.072  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.831   1.570   1.421  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.719  -0.772  -0.179  1.00  0.00           H  
HETATM   32  H13 UNL     1      -4.674   1.027   1.378  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.039   0.162  -2.222  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.508   1.231  -1.971  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.159   2.778  -0.885  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   11   21
CONECT    5    6   22   23
CONECT    6    7    7   10
CONECT    7    8   24
CONECT    8    9    9
CONECT    9   10   25
CONECT   10   26
CONECT   11   12   27
CONECT   12   13   13   14
CONECT   14   15   19   28
CONECT   15   16   29   30
CONECT   16   17   18   31
CONECT   17   32
CONECT   18   19   33   34
CONECT   19   35
END

HMDB0028865
     RDKit          3D
Hydroxyprolyl-Histidine
 35 36  0  0  0  0  0  0  0  0999 V2000
    0.2535   -2.5483    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -2.2795   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -3.3019   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.9357   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.4268   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.3270    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -1.3402    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.8611    2.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    0.4014    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.7489    1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.0366   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.5867   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.3366   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.5058   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.8316    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.3350   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    0.8603    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.8987   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    2.0118   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -3.9674   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.0044   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.0370   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    0.5974   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -2.3469    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    1.0632    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.6887    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.1920    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.3426    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.0157    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.5697    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -0.7719   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.0272    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1622   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    1.2309   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    2.7784   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 10  6  1  0
 19 14  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline histidine dipeptide	HMDB
HP-H Dipeptide	HMDB
HPH Dipeptide	HMDB
Hpro-his	HMDB
Hydroxyproline-histidine dipeptide	HMDB
Hydroxyprolylhistidine	HMDB
L-Hydroxyprolyl-L-histidine	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB

Chemical Formula

C₁₁H₁₆N₄O₄

Average Molecular Weight

268.2691

Monoisotopic Molecular Weight

268.11715502

IUPAC Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC1CNC(C1)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C11H16N4O4/c16-7-2-8(13-4-7)10(17)15-9(11(18)19)1-6-3-12-5-14-6/h3,5,7-9,13,16H,1-2,4H2,(H,12,14)(H,15,17)(H,18,19)

InChI Key

JZJSKYCAKGGJBO-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
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028865)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.79	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.1 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.24 m³·mol⁻¹	ChemAxon
Polarizability	25.93 Å³	ChemAxon
Number of Rings	2	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]+	163.577	31661259
DarkChem	[M-H]-	158.634	31661259
DeepCCS	[M+H]+	157.581	30932474
DeepCCS	[M-H]-	155.223	30932474
DeepCCS	[M-2H]-	188.108	30932474
DeepCCS	[M+Na]+	163.674	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	165.2	32859911
AllCCS	[M+Na]+	166.1	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	160.7	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.	1.91 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4428 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	459.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	397.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	39.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.2 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	243.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1027.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	556.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.9 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	723.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	732.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	732.7 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	406.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Histidine	OC1CNC(C1)C(=O)NC(CC1=CN=CN1)C(O)=O	3728.7	Standard polar	33892256
Hydroxyprolyl-Histidine	OC1CNC(C1)C(=O)NC(CC1=CN=CN1)C(O)=O	2292.2	Standard non polar	33892256
Hydroxyprolyl-Histidine	OC1CNC(C1)C(=O)NC(CC1=CN=CN1)C(O)=O	2879.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Histidine,1TMS,isomer #1	C[Si](C)(C)OC1CNC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)C1	2765.7	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O)CN1	2741.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TMS,isomer #3	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2664.7	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CN=C[NH]1)C(=O)O	2697.2	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TMS,isomer #5	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(O)CN1)C(=O)O	2815.3	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O[Si](C)(C)C)CN1	2739.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #10	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2772.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #2	C[Si](C)(C)OC1CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)N([Si](C)(C)C)C1	2719.4	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #3	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C)C1	2680.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)O)C1	2818.7	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O)CN1	2789.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2655.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O)CN1[Si](C)(C)C	2671.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #8	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2628.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TMS,isomer #9	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2788.9	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2771.3	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1	2525.8	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2744.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2675.6	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2628.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2542.6	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2564.5	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2679.2	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2636.1	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2814.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)C1	2651.8	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2750.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C1	2635.1	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2725.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2551.1	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2766.5	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C	2594.0	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2630.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2590.6	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2700.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2642.8	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2749.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2655.6	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2680.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2621.0	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2785.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2721.2	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2746.4	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2694.2	Standard non polar	33892256
Hydroxyprolyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2771.4	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2731.5	Standard non polar	33892256
Hydroxyprolyl-Histidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)C1	3007.4	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O)CN1	2986.3	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)O	2920.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CN=C[NH]1)C(=O)O	2935.9	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(O)CN1)C(=O)O	3082.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3219.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3262.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3201.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3144.4	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)C1	3317.9	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1	3288.1	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3131.3	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3155.5	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	3082.7	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	3288.5	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3478.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3130.5	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3415.7	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3244.0	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3329.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3116.8	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3392.0	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3123.3	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3332.2	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3161.0	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3518.5	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3224.2	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3462.7	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3199.7	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3420.5	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3153.7	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3456.9	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3203.1	Standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.2	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.9	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3584.6	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3380.6	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3656.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3381.1	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3509.2	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)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	3310.0	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3654.2	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3417.2	Standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3574.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3444.0	Standard non polar	33892256
Hydroxyprolyl-Histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3795.8	Semi standard non polar	33892256
Hydroxyprolyl-Histidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[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	3583.6	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-Histidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h2o-9130000000-319337571573cd0120c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Histidine GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-8936000000-d71bc6d4dda6d48fa5de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Histidine 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-Histidine 10V, Positive-QTOF	splash10-0udi-1090000000-3a6961a7541967f0ddea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 20V, Positive-QTOF	splash10-0670-9450000000-c42a3ffcd4e06e04df0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 40V, Positive-QTOF	splash10-014i-9100000000-87501f55cd72388e4244	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 10V, Negative-QTOF	splash10-014i-0190000000-290fac0d87fd5dd2019d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 20V, Negative-QTOF	splash10-0mot-2890000000-34635ffaaf00bff26002	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 40V, Negative-QTOF	splash10-0m1c-9600000000-d3acef7cc014bb663a7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 10V, Positive-QTOF	splash10-014i-0090000000-d5d372cabf5480b910f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 20V, Positive-QTOF	splash10-02ti-3940000000-1d71dc3ee0a064e15ee7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 40V, Positive-QTOF	splash10-00xr-9300000000-cc1681d1b0a23ded7285	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 10V, Negative-QTOF	splash10-014i-0490000000-5797382ec795250d33fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 20V, Negative-QTOF	splash10-0rk9-3930000000-634025435acbe77ec033	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Histidine 40V, Negative-QTOF	splash10-0cdl-9700000000-1a7b7c3860a6e0e24ee7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111895

KNApSAcK ID

Not Available

Chemspider ID

35032803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76895453

PDB ID

Not Available

ChEBI ID

174533

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-Histidine (HMDB0028865)

MOL for HMDB0028865 (Hydroxyprolyl-Histidine)

3D MOL for HMDB0028865 (Hydroxyprolyl-Histidine)

3D SDF for HMDB0028865 (Hydroxyprolyl-Histidine)

3D-SDF for HMDB0028865 (Hydroxyprolyl-Histidine)

PDB for HMDB0028865 (Hydroxyprolyl-Histidine)

3D PDB for HMDB0028865 (Hydroxyprolyl-Histidine)

SMILES for HMDB0028865 (Hydroxyprolyl-Histidine)

INCHI for HMDB0028865 (Hydroxyprolyl-Histidine)

Structure for HMDB0028865 (Hydroxyprolyl-Histidine)

3D Structure for HMDB0028865 (Hydroxyprolyl-Histidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra