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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:54 UTC

Update Date

2021-09-14 15:37:01 UTC

HMDB ID

HMDB0028896

Secondary Accession Numbers

HMDB28896

Metabolite Identification

Common Name

Histidyltryptophan

Description

Histidyltryptophan is a dipeptide composed of histidine and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0028896
     RDKit          3D
Histidyltryptophan
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.1198   -1.2499    0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.4396   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9165    0.7875   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    0.4458   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -0.7895   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935   -0.6120    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    0.6913    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    1.3694    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -0.0930   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.6014   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.5277   -0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.1813   -0.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3667    0.5850    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.0626    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    2.3438   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    2.4645   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    1.3163    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.9410    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.3293    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.2026    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.8137    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.4389    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.4386   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -2.5589   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.5179   -1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.2639    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.8924    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.0504   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    1.4033    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.3988   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.7349   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -1.3833    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    1.1447    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -1.1051    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.4365   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    1.4295    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0734    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    3.0912   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    3.3256   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.6109    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -0.6639    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -2.2089    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.5098    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.2476   -1.5038 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  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 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  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  6
 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


  Mrv1652304062013502D          

 25 27  0  0  0  0            999 V2000
 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9999.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0248 9999.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.742510000.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.4560 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.171610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.309310001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.494910000.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8275 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0824 9999.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9074 9999.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1623 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.743510001.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.458510001.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.029610001.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9253 9999.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.477310000.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.064810001.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.257910001.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1802 9999.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9871 9998.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.5392 9999.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.284310000.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 22  2  0  0  0  0
 25 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028896

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](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)/t13-,15-/m0/s1

> <INCHI_KEY>
FBTYOQIYBULKEH-ZFWWWQNUSA-N

> <FORMULA>
C17H19N5O3

> <MOLECULAR_WEIGHT>
341.371

> <EXACT_MASS>
341.148789492

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.601271927930284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.9975924916907446

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.915272755277236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.616778417606598

> <JCHEM_PKA_STRONGEST_BASIC>
7.83853606828442

> <JCHEM_POLAR_SURFACE_AREA>
136.89000000000001

> <JCHEM_REFRACTIVITY>
90.49620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028896
     RDKit          3D
Histidyltryptophan
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.1198   -1.2499    0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.4396   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9165    0.7875   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    0.4458   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -0.7895   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935   -0.6120    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    0.6913    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    1.3694    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -0.0930   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.6014   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.5277   -0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.1813   -0.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3667    0.5850    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.0626    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    2.3438   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    2.4645   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    1.3163    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.9410    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.3293    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.2026    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.8137    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.4389    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.4386   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -2.5589   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.5179   -1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.2639    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.8924    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.0504   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    1.4033    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.3988   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.7349   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -1.3833    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    1.1447    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -1.1051    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.4365   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    1.4295    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0734    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    3.0912   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    3.3256   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.6109    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -0.6639    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -2.2089    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.5098    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.2476   -1.5038 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  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 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  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  6
 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                                 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    8664.5778667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.9118666.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2448667.042   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.5808666.273   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.9198667.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.2518666.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.5878667.042   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.2448668.582   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8665.9118664.732   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8661.9908667.196   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8660.7458666.291   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8661.2208664.826   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8662.7608664.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2368666.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.9218668.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8671.2568669.351   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8668.5898669.354   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8673.9948666.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8675.0248667.560   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8674.2548668.894   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8672.7488668.574   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.4708664.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8675.9768664.631   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8677.0078665.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8676.5318667.240   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6   18   21                                                  
CONECT    8    3                                                            
CONECT    9    2                                                            
CONECT   10   11   14                                                       
CONECT   11   12   10                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    1                                                  
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19    7   22                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21    7   20                                                       
CONECT   22   23   18                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0028896
HETATM    1  N1  UNL     1      -3.120  -1.250   0.505  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.062  -0.440  -0.682  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.916   0.787  -0.435  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.321   0.446  -0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.891  -0.790  -0.132  1.00  0.00           C  
HETATM    6  N2  UNL     1      -7.193  -0.612   0.160  1.00  0.00           N  
HETATM    7  C5  UNL     1      -7.433   0.691   0.309  1.00  0.00           C  
HETATM    8  N3  UNL     1      -6.288   1.369   0.115  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.696  -0.093  -1.101  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.524   0.601  -2.127  1.00  0.00           O  
HETATM   11  N4  UNL     1      -0.579  -0.528  -0.370  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.802  -0.181  -0.789  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.367   0.585   0.352  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.734   1.063   0.255  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.094   2.344  -0.177  1.00  0.00           C  
HETATM   16  N5  UNL     1       4.439   2.464  -0.180  1.00  0.00           N  
HETATM   17  C11 UNL     1       4.987   1.316   0.233  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.312   0.941   0.414  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.561  -0.329   0.876  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.541  -1.203   1.149  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.248  -0.814   0.963  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.931   0.439   0.505  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.462  -1.439  -1.142  1.00  0.00           C  
HETATM   24  O2  UNL     1       0.885  -2.559  -0.965  1.00  0.00           O  
HETATM   25  O3  UNL     1       2.733  -1.518  -1.686  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.162  -2.264   0.322  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.778  -0.892   1.227  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.514  -1.050  -1.499  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.464   1.403   0.363  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.879   1.399  -1.364  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.410  -1.735  -0.308  1.00  0.00           H  
HETATM   32  H7  UNL     1      -7.889  -1.383   0.251  1.00  0.00           H  
HETATM   33  H8  UNL     1      -8.395   1.145   0.549  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.733  -1.105   0.483  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.737   0.437  -1.728  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.632   1.429   0.554  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.204  -0.073   1.266  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.363   3.091  -0.456  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.978   3.326  -0.462  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.120   1.611   0.206  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.570  -0.664   1.031  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.740  -2.209   1.515  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.426  -1.510   1.182  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.383  -2.248  -1.504  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   32
CONECT    7    8    8   33
CONECT    9   10   10   11
CONECT   11   12   34
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

HMDB0028896
     RDKit          3D
Histidyltryptophan
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.1198   -1.2499    0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -0.4396   -0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9165    0.7875   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    0.4458   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -0.7895   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935   -0.6120    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    0.6913    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    1.3694    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -0.0930   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.6014   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.5277   -0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.1813   -0.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3667    0.5850    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.0626    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    2.3438   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    2.4645   -0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    1.3163    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.9410    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.3293    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -1.2026    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.8137    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.4389    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.4386   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -2.5589   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.5179   -1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.2639    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.8924    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.0504   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    1.4033    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.3988   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.7349   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -1.3833    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    1.1447    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -1.1051    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.4365   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    1.4295    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0734    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    3.0912   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    3.3256   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.6109    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -0.6639    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -2.2089    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.5098    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.2476   -1.5038 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  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 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  6
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  6
 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
Histidinyl-tryptophan	ChEBI
HW	ChEBI
L-His-L-TRP	ChEBI
H-W Dipeptide	HMDB
HW Dipeptide	HMDB
His-TRP	HMDB
Histidine tryptophan dipeptide	HMDB
Histidine-tryptophan dipeptide	HMDB
Histidinyltryptophan	HMDB
Histidyl-tryptophan	HMDB
L-Histidinyl-L-tryptophan	HMDB
L-Histidyl-L-tryptophan	HMDB
N-Histidinyltryptophan	HMDB
N-Histidyltryptophan	HMDB
N-L-Histidinyl-L-tryptophan	HMDB
N-L-Histidyl-L-tryptophan	HMDB
Histidyltryptophan	ChEBI

Chemical Formula

C₁₇H₁₉N₅O₃

Average Molecular Weight

341.371

Monoisotopic Molecular Weight

341.148789492

IUPAC Name

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

23403-90-9

SMILES

N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](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)/t13-,15-/m0/s1

InChI Key

FBTYOQIYBULKEH-ZFWWWQNUSA-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
Histidine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Fatty acyl
Fatty amide
Benzenoid
Substituted pyrrole
Imidazole
Azole
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxamide group
Amino acid
Amino acid or derivatives
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Organic zwitterion
Organic salt
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dipeptide (CHEBI:74058 )

Ontology

Not Available

Feces (PMID: 25037050)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-2.17	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.5 m³·mol⁻¹	ChemAxon
Polarizability	34.6 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
DeepCCS	[M-2H]-	208.164	30932474
DeepCCS	[M+Na]+	183.393	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidyltryptophan	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	4571.1	Standard polar	33892256
Histidyltryptophan	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	2938.1	Standard non polar	33892256
Histidyltryptophan	N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	3714.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidyltryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3336.9	Semi standard non polar	33892256
Histidyltryptophan,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3421.3	Semi standard non polar	33892256
Histidyltryptophan,1TMS,isomer #3	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1	3506.2	Semi standard non polar	33892256
Histidyltryptophan,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3344.7	Semi standard non polar	33892256
Histidyltryptophan,1TMS,isomer #5	C[Si](C)(C)N1C=C(C[C@H](NC(=O)[C@@H](N)CC2=C[NH]C=N2)C(=O)O)C2=CC=CC=C21	3400.3	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3378.2	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3319.2	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #10	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=C1	3492.8	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #10	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)O)=C1	3250.7	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3313.1	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #11	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3272.2	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3349.0	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3144.6	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	3316.6	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	3218.4	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3476.7	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3189.0	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3452.0	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3491.2	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3506.7	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3374.2	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3350.9	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3377.9	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3378.3	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3369.1	Standard non polar	33892256
Histidyltryptophan,2TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3453.2	Semi standard non polar	33892256
Histidyltryptophan,2TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3283.5	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3436.9	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3383.1	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #10	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3452.8	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #10	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3427.7	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3457.7	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3354.1	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3490.4	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #12	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3326.7	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3333.7	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3344.6	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3413.0	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3271.9	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3494.2	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3275.2	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3352.1	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3307.2	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3385.6	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3261.4	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	3314.1	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	3187.7	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3453.2	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	3167.9	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	3434.6	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	3237.9	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3589.6	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #8	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3476.6	Standard non polar	33892256
Histidyltryptophan,3TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3437.1	Semi standard non polar	33892256
Histidyltryptophan,3TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3439.5	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3453.7	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	3335.8	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #10	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3452.5	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #10	C[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3417.5	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3448.0	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3341.8	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3475.2	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3379.8	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3586.8	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3389.1	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3472.5	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3301.7	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3475.1	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3240.9	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3361.2	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3269.2	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	3416.1	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	3208.7	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #8	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3570.5	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #8	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3465.9	Standard non polar	33892256
Histidyltryptophan,4TMS,isomer #9	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3595.8	Semi standard non polar	33892256
Histidyltryptophan,4TMS,isomer #9	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3431.4	Standard non polar	33892256
Histidyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3494.7	Semi standard non polar	33892256
Histidyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3359.3	Standard non polar	33892256
Histidyltryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3588.5	Semi standard non polar	33892256
Histidyltryptophan,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3368.5	Standard non polar	33892256
Histidyltryptophan,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3600.2	Semi standard non polar	33892256
Histidyltryptophan,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3419.8	Standard non polar	33892256
Histidyltryptophan,5TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3467.7	Semi standard non polar	33892256
Histidyltryptophan,5TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3291.3	Standard non polar	33892256
Histidyltryptophan,5TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3590.6	Semi standard non polar	33892256
Histidyltryptophan,5TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3456.3	Standard non polar	33892256
Histidyltryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3615.9	Semi standard non polar	33892256
Histidyltryptophan,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3417.4	Standard non polar	33892256
Histidyltryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3615.5	Semi standard non polar	33892256
Histidyltryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3638.9	Semi standard non polar	33892256
Histidyltryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)O)=C1	3788.1	Semi standard non polar	33892256
Histidyltryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3621.0	Semi standard non polar	33892256
Histidyltryptophan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=C(C[C@H](NC(=O)[C@@H](N)CC2=C[NH]C=N2)C(=O)O)C2=CC=CC=C21	3639.5	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3833.8	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3685.7	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)=C1	3976.0	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)N[C@@H](CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)O)=C1	3579.0	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3797.1	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3608.2	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3801.5	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=C[NH]C=N1	3517.2	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3855.0	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3606.6	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3977.8	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3559.8	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3990.8	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3817.1	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3980.5	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3730.7	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3829.4	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3716.5	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3808.5	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3700.4	Standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3969.4	Semi standard non polar	33892256
Histidyltryptophan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3633.9	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4184.4	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3884.3	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4145.0	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3881.5	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4161.4	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3871.4	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4116.5	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3822.7	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3957.6	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3805.0	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4105.2	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3733.8	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4163.1	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3830.1	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4041.2	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3812.9	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3968.7	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3755.7	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3965.3	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	3674.9	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	4097.8	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	3679.5	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	4161.3	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3760.8	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4331.1	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3965.4	Standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4163.0	Semi standard non polar	33892256
Histidyltryptophan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3928.4	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4287.1	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3933.2	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4296.2	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3993.9	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4261.6	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3952.9	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4348.2	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4021.8	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4497.7	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4063.2	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4328.6	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3992.1	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	4246.3	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3897.9	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4111.1	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3883.2	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	4237.1	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3830.5	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4483.2	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4109.5	Standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4482.3	Semi standard non polar	33892256
Histidyltryptophan,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4031.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidyltryptophan 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 - Histidyltryptophan 10V, Positive-QTOF	splash10-0006-0119000000-743c1c508c8300aac5fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltryptophan 20V, Positive-QTOF	splash10-03fu-3943000000-1385eb01f257e6d966c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltryptophan 40V, Positive-QTOF	splash10-03ec-9600000000-63ef5b51e31a470751f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltryptophan 10V, Negative-QTOF	splash10-0006-0009000000-f49d95373cfedb914e39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltryptophan 20V, Negative-QTOF	splash10-0hix-3972000000-5fb5199a69b8805bbd02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidyltryptophan 40V, Negative-QTOF	splash10-014i-4910000000-9c220fb192cd076b035a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111925

KNApSAcK ID

Not Available

Chemspider ID

5373229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7009649

PDB ID

Not Available

ChEBI ID

74058

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 Histidyltryptophan (HMDB0028896)

MOL for HMDB0028896 (Histidyltryptophan)

3D MOL for HMDB0028896 (Histidyltryptophan)

3D SDF for HMDB0028896 (Histidyltryptophan)

3D-SDF for HMDB0028896 (Histidyltryptophan)

PDB for HMDB0028896 (Histidyltryptophan)

3D PDB for HMDB0028896 (Histidyltryptophan)

SMILES for HMDB0028896 (Histidyltryptophan)

INCHI for HMDB0028896 (Histidyltryptophan)

Structure for HMDB0028896 (Histidyltryptophan)

3D Structure for HMDB0028896 (Histidyltryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra