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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:22:57 UTC

Update Date

2021-09-24 12:22:57 UTC

HMDB ID

HMDB0304782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Histidinyl-Tryptophan

Description

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid.

Structure

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

HMDB0304782
     RDKit          3D
Histidinyl-Tryptophan
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.6740    1.5333    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.5069    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.2604    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -0.9413   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.4295   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.3798   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -2.4593   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -2.1819   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -0.3906    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.4527    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -0.2443    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.1957    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.0041   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    0.3275   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.3879   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    2.4546   -1.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    2.1676   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    2.9170   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    2.3964    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    1.0924    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.3454    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.8534   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.2355    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.3073    2.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -2.2088    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.0587   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.0010    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.0174    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.0447    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    0.4510    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    0.5380   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -3.4027   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.8453    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -2.3771    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.2126    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2486   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.8105   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.2690   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.3780   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    3.9316   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    2.9721    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    0.6796    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.6812    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -1.9650    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 22 14  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
M  END


  Mrv1652304032018452D          

 25 27  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -4.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  4  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304782

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)

> <INCHI_KEY>
FBTYOQIYBULKEH-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O3

> <MOLECULAR_WEIGHT>
341.3645

> <EXACT_MASS>
341.148789499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.265705949417764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.999509497295597

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.188409669943319

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.277540997438513

> <JCHEM_PKA_STRONGEST_BASIC>
9.52544439211184

> <JCHEM_POLAR_SURFACE_AREA>
140.38

> <JCHEM_REFRACTIVITY>
91.5836

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304782
     RDKit          3D
Histidinyl-Tryptophan
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.6740    1.5333    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.5069    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.2604    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -0.9413   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.4295   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.3798   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -2.4593   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -2.1819   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -0.3906    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.4527    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -0.2443    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.1957    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.0041   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    0.3275   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.3879   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    2.4546   -1.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    2.1676   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    2.9170   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    2.3964    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    1.0924    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.3454    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.8534   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.2355    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.3073    2.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -2.2088    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.0587   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.0010    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.0174    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.0447    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    0.4510    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    0.5380   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -3.4027   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.8453    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -2.3771    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.2126    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2486   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.8105   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.2690   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.3780   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    3.9316   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    2.9721    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    0.6796    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.6812    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -1.9650    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 22 14  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.392  -6.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.762  -7.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.297  -5.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.284  -4.582   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -4.297  -7.714   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -5.762  -5.698   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.332  -1.653   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.411   2.421   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   12                                                       
CONECT    4    2   14                                                       
CONECT    5   10   15                                                       
CONECT    6   11   13                                                       
CONECT    7   10   20                                                       
CONECT    8   11   19                                                       
CONECT    9   19   21                                                       
CONECT   10    5    7   12                                                  
CONECT   11    6    8   21                                                  
CONECT   12    3   10   14                                                  
CONECT   13    6   16   18                                                  
CONECT   14    4   12   20                                                  
CONECT   15    5   17   22                                                  
CONECT   16   13   22   23                                                  
CONECT   17   15   24   25                                                  
CONECT   18   13                                                            
CONECT   19    8    9                                                       
CONECT   20    7   14                                                       
CONECT   21    9   11                                                       
CONECT   22   15   16                                                       
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0304782
HETATM    1  N1  UNL     1       2.674   1.533   0.125  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.748   0.507   1.124  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.039  -0.260   1.065  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.249  -0.941  -0.245  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.877  -0.430  -1.350  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.838  -1.380  -2.294  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.207  -2.459  -1.807  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.847  -2.182  -0.541  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.560  -0.391   1.063  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.489  -1.453   1.979  1.00  0.00           O  
HETATM   11  N4  UNL     1       0.603  -0.244   0.220  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.503  -1.196   0.266  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.450  -1.004  -0.862  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.083   0.328  -0.960  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.646   1.388  -1.779  1.00  0.00           C  
HETATM   16  N5  UNL     1      -2.434   2.455  -1.591  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.397   2.168  -0.674  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.437   2.917  -0.154  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.309   2.396   0.774  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.100   1.092   1.164  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.055   0.345   0.638  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.166   0.853  -0.297  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.137  -1.236   1.588  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.836  -0.307   2.403  1.00  0.00           O  
HETATM   25  O3  UNL     1      -2.029  -2.209   2.003  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.532   1.059  -0.801  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.628   2.001   0.108  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.724   1.017   2.113  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.053  -1.045   1.845  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.860   0.451   1.220  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.322   0.538  -1.467  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.005  -3.403  -2.309  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.339  -2.845   0.078  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.516  -2.377   1.606  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.016  -2.213   0.067  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.974  -1.249  -1.852  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.235  -1.810  -0.756  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.792   1.269  -2.430  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.344   3.378  -2.063  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.578   3.932  -0.476  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.131   2.972   1.192  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.786   0.680   1.895  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.895  -0.681   0.930  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.776  -1.965   2.671  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    9   28
CONECT    3    4   29   30
CONECT    4    5    5    8
CONECT    5    6   31
CONECT    6    7    7
CONECT    7    8   32
CONECT    8   33
CONECT    9   10   11   11
CONECT   10   34
CONECT   11   12
CONECT   12   13   23   35
CONECT   13   14   36   37
CONECT   14   15   15   22
CONECT   15   16   38
CONECT   16   17   39
CONECT   17   18   18   22
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   23   24   24   25
CONECT   25   44
END

HMDB0304782
     RDKit          3D
Histidinyl-Tryptophan
 44 46  0  0  0  0  0  0  0  0999 V2000
    2.6740    1.5333    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.5069    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.2604    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -0.9413   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.4295   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.3798   -2.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -2.4593   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -2.1819   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -0.3906    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.4527    1.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -0.2443    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.1957    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.0041   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    0.3275   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.3879   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    2.4546   -1.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    2.1676   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    2.9170   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087    2.3964    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    1.0924    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    0.3454    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.8534   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.2355    1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.3073    2.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -2.2088    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.0587   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.0010    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.0174    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.0447    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    0.4510    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    0.5380   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -3.4027   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.8453    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -2.3771    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.2126    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2486   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.8105   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.2690   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.3780   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    3.9316   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    2.9721    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    0.6796    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -0.6812    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -1.9650    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 22 14  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoate	Generator
H-W Dipeptide	HMDB
His-TRP	HMDB
Histidine tryptophan dipeptide	HMDB
Histidine-tryptophan dipeptide	HMDB
Histidinyltryptophan	HMDB
HW Dipeptide	HMDB
L-Histidinyl-L-tryptophan	HMDB

Chemical Formula

C₁₇H₁₉N₅O₃

Average Molecular Weight

341.3645

Monoisotopic Molecular Weight

341.148789499

IUPAC Name

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)

InChI Key

FBTYOQIYBULKEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organopnictogen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304782)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.58 m³·mol⁻¹	ChemAxon
Polarizability	34.27 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	182.198	32859911
AllCCS	[M+H-H2O]+	179.143	32859911
AllCCS	[M+Na]+	185.834	32859911
AllCCS	[M+NH4]+	185.023	32859911
AllCCS	[M-H]-	180.675	32859911
AllCCS	[M+Na-2H]-	180.567	32859911
AllCCS	[M+HCOO]-	180.587	32859911
DeepCCS	[M-2H]-	203.973	30932474
DeepCCS	[M+Na]+	179.2	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidinyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3333.5	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3092.6	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4206.7	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3378.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3155.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4343.8	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C	3472.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C	3198.4	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(N)CC1=CN=CN1[Si](C)(C)C	4861.1	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3643.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3374.9	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #12	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4561.1	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3529.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3346.4	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #13	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4500.1	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3506.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3277.1	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4496.7	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=C[NH]1	3373.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=C[NH]1	3028.0	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=C[NH]1	4751.8	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	3434.9	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	3127.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	4794.0	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3483.3	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3250.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4447.4	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3419.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3189.4	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	4437.2	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3365.1	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3133.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	4372.3	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C	3484.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C	3156.1	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C	4793.6	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3485.8	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3261.4	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4389.0	Standard polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3454.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3186.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4411.9	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3460.3	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3199.4	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3969.5	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3455.7	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3204.6	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	4194.7	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3645.1	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3405.5	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #11	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4337.1	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3402.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3143.5	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4046.6	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3338.9	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3061.1	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3947.3	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	3421.1	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	3097.4	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C	4571.6	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3500.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3237.7	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4187.0	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3586.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3323.7	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #6	C[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4263.3	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3428.1	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3179.0	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C	4203.3	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3479.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3263.6	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	4155.7	Standard polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3600.3	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3328.9	Standard non polar	33892256
Histidinyl-Tryptophan,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4231.3	Standard polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3489.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3177.0	Standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	3775.9	Standard polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3563.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3286.7	Standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3889.6	Standard polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3403.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3131.3	Standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3877.2	Standard polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3625.7	Semi standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3307.9	Standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4087.1	Standard polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3613.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3355.5	Standard non polar	33892256
Histidinyl-Tryptophan,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4074.7	Standard polar	33892256
Histidinyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3596.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3278.5	Standard non polar	33892256
Histidinyl-Tryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N=C(O[Si](C)(C)C)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3761.7	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4003.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3581.6	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4282.0	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3987.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3663.9	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4440.0	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #11	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)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4100.3	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #11	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)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3733.4	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #11	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)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4874.6	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4321.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3893.1	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4598.9	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4184.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3813.1	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4538.9	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4136.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3780.2	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4584.7	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)C(N)CC1=CN=C[NH]1	4007.9	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)C(N)CC1=CN=C[NH]1	3487.2	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)C(N)CC1=CN=C[NH]1	4763.5	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4154.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3630.2	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4797.3	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4211.7	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3724.9	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4448.2	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	4115.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3688.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	4493.2	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3974.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3558.0	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	4427.2	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4132.9	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3600.7	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4787.0	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4179.3	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3788.3	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4439.5	Standard polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4111.2	Semi standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3762.2	Standard non polar	33892256
Histidinyl-Tryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4507.6	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4317.7	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3821.7	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4089.5	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4202.4	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3882.7	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4378.1	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4481.7	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4013.8	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4460.6	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4239.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3811.6	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4206.9	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4068.9	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3642.6	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4111.9	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4236.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	3700.3	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	4650.2	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4342.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3769.9	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4269.2	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4507.0	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3941.2	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4353.4	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	4214.3	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3753.2	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	4350.0	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #8	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)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4302.7	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #8	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)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3895.6	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #8	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)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4281.3	Standard polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4482.6	Semi standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4033.3	Standard non polar	33892256
Histidinyl-Tryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N=C(O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4367.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7920000000-c2716ecbb635ef224889	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidinyl-Tryptophan GC-MS (1 TMS) - 70eV, Positive	splash10-0089-4934000000-abd89e6e2301659ff7dc	2017-10-06	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 - Histidinyl-Tryptophan 10V, Positive-QTOF	splash10-01ox-0729000000-a35e3748b32b268cb508	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 20V, Positive-QTOF	splash10-08fu-4911000000-24ba3d79f54d80f748cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 40V, Positive-QTOF	splash10-001i-9800000000-0e56b36040a7d15952d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 10V, Negative-QTOF	splash10-0006-0139000000-f60db829b0b7ce9b254a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 20V, Negative-QTOF	splash10-0w93-2693000000-0b17ec90536e1af6afb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 40V, Negative-QTOF	splash10-0kui-4910000000-4646621ef8e33a6d5136	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 10V, Positive-QTOF	splash10-0006-0119000000-5ec26a3ed83719c410c5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 20V, Positive-QTOF	splash10-03fu-3942000000-171576ad934ee1ec35b6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 40V, Positive-QTOF	splash10-03ec-9600000000-ed3c65c1de5e96b5d875	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 10V, Negative-QTOF	splash10-0006-0139000000-09a33683d64925989a91	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 20V, Negative-QTOF	splash10-0wnc-3981000000-a9c73d8dcd83dd52ef4b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidinyl-Tryptophan 40V, Negative-QTOF	splash10-014i-4910000000-4723e4a76fcd5a648938	2021-10-22	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

FDB098207

KNApSAcK ID

Not Available

Chemspider ID

5021683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6539217

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 Histidinyl-Tryptophan (HMDB0304782)

MOL for HMDB0304782 (Histidinyl-Tryptophan)

3D MOL for HMDB0304782 (Histidinyl-Tryptophan)

3D SDF for HMDB0304782 (Histidinyl-Tryptophan)

3D-SDF for HMDB0304782 (Histidinyl-Tryptophan)

PDB for HMDB0304782 (Histidinyl-Tryptophan)

3D PDB for HMDB0304782 (Histidinyl-Tryptophan)

SMILES for HMDB0304782 (Histidinyl-Tryptophan)

INCHI for HMDB0304782 (Histidinyl-Tryptophan)

Structure for HMDB0304782 (Histidinyl-Tryptophan)

3D Structure for HMDB0304782 (Histidinyl-Tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra