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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:49 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028874

Secondary Accession Numbers

HMDB28874

Metabolite Identification

Common Name

Hydroxyprolyl-Tryptophan

Description

Hydroxyprolyl-Tryptophan is a dipeptide composed of hydroxyproline and tryptophan. 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

HMDB0028874
     RDKit          3D
Hydroxyprolyl-Tryptophan
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0321    0.4620    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.2736    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.9266    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4479    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.2216   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.2009   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.2051   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -1.2827   -1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -0.3663   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -0.0510    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.9537    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    1.6440    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.3178    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.3037    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.1979   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.4351   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.6324   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.1803   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.3860    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    0.0350   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.1894   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.6160   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.7315   -1.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -1.2447    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.5033   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.1682   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.3434   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.7815   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -1.9643   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.5947    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    1.2255    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.4614    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    1.8391    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    1.1740    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    1.1311   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.2588    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.4413    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.6074    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.7740   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.0278   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -1.6312   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.7221   -1.8088 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14  6  1  0
 23 18  1  0
 14  9  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv1652304062013462D          

 23 25  0  0  0  0            999 V2000
    2.8974   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    3.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 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
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028874

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CNC(C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4/c20-10-6-13(18-8-10)15(21)19-14(16(22)23)5-9-7-17-12-4-2-1-3-11(9)12/h1-4,7,10,13-14,17-18,20H,5-6,8H2,(H,19,21)(H,22,23)

> <INCHI_KEY>
PMCORMXOLUUGHL-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O4

> <MOLECULAR_WEIGHT>
317.3398

> <EXACT_MASS>
317.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42130643167441

> <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-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.4994513312001323

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.482161213481206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7262120867068087

> <JCHEM_PKA_STRONGEST_BASIC>
9.11599573233732

> <JCHEM_POLAR_SURFACE_AREA>
114.45

> <JCHEM_REFRACTIVITY>
82.38510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028874
     RDKit          3D
Hydroxyprolyl-Tryptophan
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0321    0.4620    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.2736    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.9266    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4479    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.2216   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.2009   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.2051   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -1.2827   -1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -0.3663   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -0.0510    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.9537    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    1.6440    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.3178    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.3037    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.1979   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.4351   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.6324   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.1803   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.3860    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    0.0350   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.1894   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.6160   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.7315   -1.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -1.2447    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.5033   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.1682   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.3434   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.7815   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -1.9643   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.5947    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    1.2255    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.4614    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    1.8391    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    1.1740    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    1.1311   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.2588    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.4413    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.6074    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.7740   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.0278   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -1.6312   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.7221   -1.8088 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14  6  1  0
 23 18  1  0
 14  9  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  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       5.408  -3.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.902  -3.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.872  -2.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.348  -0.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.854  -0.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.884  -1.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.015   1.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.608   1.711   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.578   0.567   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.349   1.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.349   3.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.015   4.165   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.015   5.705   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.681   3.395   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.682   4.165   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.016   3.395   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.016   1.855   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.350   4.165   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.511   5.696   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.017   6.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.787   4.683   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.318   4.522   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.756   3.538   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0028874
HETATM    1  O1  UNL     1       0.032   0.462   2.252  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.596  -0.274   1.439  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.693  -0.927   2.021  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.230  -0.448   0.027  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.219   0.222  -0.872  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.606  -0.201  -0.786  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.272  -1.205  -1.493  1.00  0.00           C  
HETATM    8  N1  UNL     1      -4.531  -1.283  -1.073  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.771  -0.366  -0.095  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.900  -0.051   0.624  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.895   0.954   1.560  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.720   1.644   1.760  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.604   1.318   1.037  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.569   0.304   0.079  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.074   0.198  -0.245  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.128  -0.435  -0.906  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.952  -1.632  -1.299  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.443   0.180  -1.189  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.159   0.386   0.133  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.606   0.035  -0.092  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.423   1.189  -0.127  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.627  -0.616  -1.440  1.00  0.00           C  
HETATM   23  N3  UNL     1       4.280  -0.731  -1.906  1.00  0.00           N  
HETATM   24  H1  UNL     1      -1.725  -1.245   2.961  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.121  -1.503  -0.211  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.812   0.168  -1.929  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.227   1.343  -0.687  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.741  -1.782  -2.257  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.242  -1.964  -1.451  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.816  -0.595   0.461  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.770   1.225   2.141  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.666   2.461   2.499  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.645   1.839   1.161  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.178   1.174   0.087  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.341   1.131  -1.747  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.744  -0.259   0.939  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.122   1.441   0.474  1.00  0.00           H  
HETATM   38  H15 UNL     1       6.039  -0.607   0.701  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.007   1.774  -0.816  1.00  0.00           H  
HETATM   40  H17 UNL     1       6.182   0.028  -2.179  1.00  0.00           H  
HETATM   41  H18 UNL     1       6.082  -1.631  -1.409  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.951  -1.722  -1.809  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   15   25
CONECT    5    6   26   27
CONECT    6    7    7   14
CONECT    7    8   28
CONECT    8    9   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   15   16   34
CONECT   16   17   17   18
CONECT   18   19   23   35
CONECT   19   20   36   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40   41
CONECT   23   42
END

HMDB0028874
     RDKit          3D
Hydroxyprolyl-Tryptophan
 42 44  0  0  0  0  0  0  0  0999 V2000
    0.0321    0.4620    2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.2736    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.9266    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4479    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.2216   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.2009   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.2051   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -1.2827   -1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -0.3663   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -0.0510    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.9537    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    1.6440    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.3178    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.3037    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.1979   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.4351   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -1.6324   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.1803   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.3860    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    0.0350   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.1894   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.6160   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.7315   -1.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -1.2447    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.5033   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.1682   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    1.3434   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.7815   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -1.9643   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.5947    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    1.2255    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.4614    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    1.8391    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    1.1740    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    1.1311   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.2588    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.4413    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.6074    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.7740   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.0278   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -1.6312   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -1.7221   -1.8088 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14  6  1  0
 23 18  1  0
 14  9  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyproline tryptophan dipeptide	HMDB
HP-W Dipeptide	HMDB
Hpro-TRP	HMDB
HPW Dipeptide	HMDB
Hydroxyproline-tryptophan dipeptide	HMDB
Hydroxyprolyltryptophan	HMDB
L-Hydroxyprolyl-L-tryptophan	HMDB
2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propanoate	HMDB

Chemical Formula

C₁₆H₁₉N₃O₄

Average Molecular Weight

317.3398

Monoisotopic Molecular Weight

317.137556111

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1CNC(C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C16H19N3O4/c20-10-6-13(18-8-10)15(21)19-14(16(22)23)5-9-7-17-12-4-2-1-3-11(9)12/h1-4,7,10,13-14,17-18,20H,5-6,8H2,(H,19,21)(H,22,23)

InChI Key

PMCORMXOLUUGHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Indolyl carboxylic acid derivative
3-alkylindole
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrolidine
Pyrrole
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Amino acid
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
Amine
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028874)

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	-2.5	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.07 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-2.5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	114.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.39 m³·mol⁻¹	ChemAxon
Polarizability	32.42 Å³	ChemAxon
Number of Rings	3	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]+	174.333	31661259
DarkChem	[M-H]-	170.218	31661259
DeepCCS	[M-2H]-	206.005	30932474
DeepCCS	[M+Na]+	181.57	30932474
AllCCS	[M+H]+	175.8	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	175.3	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.	3.15 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9233 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	294.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	893.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	295.2 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	290.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	802.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	619.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	288.4 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	911.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	516.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	428.8 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	251.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Tryptophan	OC1CNC(C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	4436.0	Standard polar	33892256
Hydroxyprolyl-Tryptophan	OC1CNC(C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	2688.2	Standard non polar	33892256
Hydroxyprolyl-Tryptophan	OC1CNC(C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O	3251.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyprolyl-Tryptophan,1TMS,isomer #1	C[Si](C)(C)OC1CNC(C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C1	3169.0	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O)CN1	3132.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TMS,isomer #3	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3160.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3133.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(CC(NC(=O)C2CC(O)CN2)C(=O)O)C2=CC=CC=C21	3182.0	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1	3081.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #10	C[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3149.8	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #2	C[Si](C)(C)OC1CC(C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)C1	3147.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #3	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C1	3101.5	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #4	C[Si](C)(C)OC1CNC(C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)C1	3191.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O)CN1	3127.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	3045.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O)CN1[Si](C)(C)C	3098.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #8	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3094.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TMS,isomer #9	C[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3161.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1	3104.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1	2906.5	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3097.4	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3052.8	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	3039.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2968.9	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	3074.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2988.1	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	3096.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	3051.7	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)C1	3130.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)OC1CC(C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C)C1	3034.2	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C1	3109.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)C1	3025.1	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	3071.5	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1)[Si](C)(C)C	2930.0	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O)CN1[Si](C)(C)C	3080.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O)CN1[Si](C)(C)C	2977.5	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	3070.4	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	3012.3	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	3066.8	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	3018.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	3086.0	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	3035.7	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	3113.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	3067.2	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	3120.5	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	3097.7	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	3079.9	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	3069.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	3131.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	3101.0	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)C1	3454.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O)CN1	3426.9	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3422.0	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O	3409.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)C2CC(O)CN2)C(=O)O)C2=CC=CC=C21	3448.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3639.7	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(O)CN1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3620.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3677.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3626.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)C1	3669.7	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O)CN1	3639.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3596.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3621.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3605.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3632.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3781.5	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1	3499.3	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3791.8	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC(O)CC1C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3603.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3775.9	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3573.6	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3836.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3581.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3850.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=C[NH]C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3617.6	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3837.9	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)N([Si](C)(C)C(C)(C)C)C1	3589.3	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3782.6	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CNC(C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)C1	3566.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3750.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1)[Si](C)(C)C(C)(C)C	3523.5	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3761.3	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C	3567.9	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.9	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3871.9	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	3739.1	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3928.2	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	3735.8	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	4018.7	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)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	3807.5	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	4007.4	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	3764.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3927.1	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3798.4	Standard non polar	33892256
Hydroxyprolyl-Tryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	4117.5	Semi standard non polar	33892256
Hydroxyprolyl-Tryptophan,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)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	3926.5	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-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h9c-9421000000-24a066ac95366e55c71b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Tryptophan GC-MS (2 TMS) - 70eV, Positive	splash10-0abc-4918100000-74fc31880ce2393c290d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyprolyl-Tryptophan 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-Tryptophan 10V, Positive-QTOF	splash10-0udi-1239000000-44e0462226cbe0e8fce8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 20V, Positive-QTOF	splash10-0ldr-9542000000-12fdae67b78dd6011d96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 40V, Positive-QTOF	splash10-014i-9400000000-a2df077d093efbad56df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 10V, Negative-QTOF	splash10-014i-0279000000-1febae0f10a66957a9b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 20V, Negative-QTOF	splash10-0uxs-1982000000-c6f5919235c8669fe451	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 40V, Negative-QTOF	splash10-0gi3-8910000000-520eca5cdf417f43b535	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 10V, Positive-QTOF	splash10-014i-0129000000-2dc336a947e8cb822c2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 20V, Positive-QTOF	splash10-00rl-1941000000-5b2bf7b1b8c8ef70a2ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 40V, Positive-QTOF	splash10-014l-7910000000-76639773e6aa367a05f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 10V, Negative-QTOF	splash10-014i-0029000000-d8f28379dcc187f16299	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 20V, Negative-QTOF	splash10-014i-2789000000-08cfaa49cc3f803083a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyprolyl-Tryptophan 40V, Negative-QTOF	splash10-014i-3910000000-679f5de492dcf5a3cdbb	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111903

KNApSAcK ID

Not Available

Chemspider ID

35032809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85611882

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hydroxyprolyl-Tryptophan (HMDB0028874)

MOL for HMDB0028874 (Hydroxyprolyl-Tryptophan)

3D MOL for HMDB0028874 (Hydroxyprolyl-Tryptophan)

3D SDF for HMDB0028874 (Hydroxyprolyl-Tryptophan)

3D-SDF for HMDB0028874 (Hydroxyprolyl-Tryptophan)

PDB for HMDB0028874 (Hydroxyprolyl-Tryptophan)

3D PDB for HMDB0028874 (Hydroxyprolyl-Tryptophan)

SMILES for HMDB0028874 (Hydroxyprolyl-Tryptophan)

INCHI for HMDB0028874 (Hydroxyprolyl-Tryptophan)

Structure for HMDB0028874 (Hydroxyprolyl-Tryptophan)

3D Structure for HMDB0028874 (Hydroxyprolyl-Tryptophan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra