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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:38 UTC

Update Date

2021-09-14 15:44:18 UTC

HMDB ID

HMDB0029086

Secondary Accession Numbers

HMDB29086

Metabolite Identification

Common Name

Tryptophyl-Isoleucine

Description

Tryptophyl-Isoleucine is a dipeptide composed of tryptophan and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029086
     RDKit          3D
Tryptophyl-Isoleucine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.3974   -1.5858    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -1.0648   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.4105   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.6804    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0469   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.4839   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.0048   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.0663   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.5945   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6565    0.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.0424   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.4897   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.4276   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.6558   -0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.8978    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -0.7740    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    0.0838    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.8231    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.6988    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.1564    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.4823   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    2.9807    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    3.2769   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.7679    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -2.1727   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577   -2.2775    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -1.1759   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -1.6059    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    0.9197   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    0.0770    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.3534    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    1.7426    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    1.0201   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.3994    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.6721   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.5738    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.1426    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.1427   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.0656   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.8804   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -2.3234   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -1.3529    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.1970    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.5218    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.2910    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    4.2830   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
M  END


  Mrv1652304062014182D          

 23 24  0  0  0  0            999 V2000
   -6.2116   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029086

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
PITVQFJBUFDJDD-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O3

> <MOLECULAR_WEIGHT>
317.3828

> <EXACT_MASS>
317.173941617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84850746581402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.291325648424305

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.821619020946752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.876719430670759

> <JCHEM_PKA_STRONGEST_BASIC>
7.95922104064768

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
87.0968

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029086
     RDKit          3D
Tryptophyl-Isoleucine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.3974   -1.5858    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -1.0648   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.4105   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.6804    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0469   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.4839   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.0048   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.0663   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.5945   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6565    0.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.0424   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.4897   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.4276   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.6558   -0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.8978    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -0.7740    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    0.0838    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.8231    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.6988    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.1564    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.4823   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    2.9807    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    3.2769   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.7679    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -2.1727   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577   -2.2775    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -1.1759   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -1.6059    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    0.9197   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    0.0770    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.3534    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    1.7426    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    1.0201   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.3994    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.6721   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.5738    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.1426    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.1427   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.0656   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.8804   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -2.3234   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -1.3529    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.1970    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.5218    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.2910    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    4.2830   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  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     -11.595  -3.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.261  -3.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.928  -3.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.928  -5.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.594  -3.183   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.260  -3.953   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.927  -3.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.927  -1.643   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.593  -3.953   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.593  -5.493   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.259  -3.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.925  -3.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.764  -5.485   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.742  -5.805   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.512  -4.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.481  -3.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.957  -1.862   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.464  -1.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.494  -2.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.018  -4.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.594  -1.643   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.260  -0.873   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.928  -0.873   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029086
HETATM    1  C1  UNL     1      -5.397  -1.586   0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.074  -1.065  -0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.999   0.410  -0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.095   0.680   1.363  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.749   1.047  -0.682  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.542   0.484  -0.156  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.546   0.005  -1.049  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.711   0.066  -2.312  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.741  -0.594  -0.613  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.925  -0.657   0.793  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.910   0.042  -1.370  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.215  -0.490  -0.990  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.953  -1.428  -1.684  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.078  -1.656  -0.995  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.104  -0.898   0.128  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.031  -0.774   1.141  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.839   0.084   2.203  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.679   0.823   2.224  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.752   0.699   1.212  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.932  -0.156   0.143  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.788   2.482  -0.219  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.879   2.981   0.491  1.00  0.00           O  
HETATM   23  O3  UNL     1      -3.847   3.277  -0.580  1.00  0.00           O  
HETATM   24  H1  UNL     1      -6.115  -0.768   0.339  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.878  -2.173  -0.719  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.258  -2.277   0.966  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.995  -1.176  -1.523  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.255  -1.606   0.103  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.862   0.920  -0.601  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.930   0.077   1.796  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.140   0.353   1.822  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.294   1.743   1.565  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.713   1.020  -1.779  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.339   0.399   0.874  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.724  -1.672  -0.973  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.970  -1.574   1.235  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.616   0.143   1.344  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.827   1.143  -1.140  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.680  -0.066  -2.450  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.637  -1.880  -2.628  1.00  0.00           H  
HETATM   41  H18 UNL     1       5.815  -2.323  -1.298  1.00  0.00           H  
HETATM   42  H19 UNL     1       6.947  -1.353   1.131  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.559   0.197   3.014  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.456   1.522   3.029  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.830   1.291   1.220  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.818   4.283  -0.553  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    5   29
CONECT    4   30   31   32
CONECT    5    6   21   33
CONECT    6    7   34
CONECT    7    8    8    9
CONECT    9   10   11   35
CONECT   10   36   37
CONECT   11   12   38   39
CONECT   12   13   13   20
CONECT   13   14   40
CONECT   14   15   41
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   21   22   22   23
CONECT   23   46
END

HMDB0029086
     RDKit          3D
Tryptophyl-Isoleucine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.3974   -1.5858    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -1.0648   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.4105   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.6804    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0469   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.4839   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.0048   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.0663   -2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.5945   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6565    0.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    0.0424   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.4897   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -1.4276   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.6558   -0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.8978    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -0.7740    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    0.0838    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.8231    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.6988    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.1564    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.4823   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    2.9807    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    3.2769   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -0.7679    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -2.1727   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577   -2.2775    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -1.1759   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -1.6059    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    0.9197   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    0.0770    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.3534    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    1.7426    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    1.0201   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.3994    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.6721   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.5738    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.1426    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.1427   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.0656   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.8804   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -2.3234   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -1.3529    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.1970    3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.5218    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.2910    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    4.2830   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 20 12  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tryptophyl-L-isoleucine	HMDB
TRP-Ile	HMDB
Tryptophan isoleucine dipeptide	HMDB
Tryptophan-isoleucine dipeptide	HMDB
Tryptophylisoleucine	HMDB
W-I dipeptide	HMDB
WI dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-methylpentanoate	HMDB

Chemical Formula

C₁₇H₂₃N₃O₃

Average Molecular Weight

317.3828

Monoisotopic Molecular Weight

317.173941617

IUPAC Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

Traditional Name

2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1S/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)

InChI Key

PITVQFJBUFDJDD-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
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Fatty amide
Substituted pyrrole
Fatty acyl
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-0.29	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.1 m³·mol⁻¹	ChemAxon
Polarizability	33.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.474	31661259
DarkChem	[M-H]-	174.085	31661259
DeepCCS	[M+H]+	177.666	30932474
DeepCCS	[M-H]-	175.308	30932474
DeepCCS	[M-2H]-	208.195	30932474
DeepCCS	[M+Na]+	183.76	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	177.8	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.64 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2719 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	124.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1612.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	140.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	341.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	247.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	816.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1164.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	93.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	4010.0	Standard polar	33892256
Tryptophyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	2560.8	Standard non polar	33892256
Tryptophyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O	2914.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophyl-Isoleucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2837.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2898.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,1TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2889.7	Semi standard non polar	33892256
Tryptophyl-Isoleucine,1TMS,isomer #4	CCC(C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2909.2	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2813.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2735.2	Standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2822.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2701.3	Standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #3	CCC(C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2813.7	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #3	CCC(C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2672.7	Standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2857.0	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2756.9	Standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2882.4	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O	2762.5	Standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #6	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3013.4	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #6	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2830.1	Standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2835.8	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2709.2	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2844.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2810.1	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2816.3	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2774.2	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2947.0	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2867.1	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2794.9	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2742.7	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2847.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2809.9	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2984.9	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2892.6	Standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3004.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2889.5	Standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2843.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C)[Si](C)(C)C	2848.0	Standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2986.9	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2947.6	Standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2961.1	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2912.8	Standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3021.2	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2944.4	Standard non polar	33892256
Tryptophyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3034.7	Semi standard non polar	33892256
Tryptophyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2987.3	Standard non polar	33892256
Tryptophyl-Isoleucine,1TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3145.8	Semi standard non polar	33892256
Tryptophyl-Isoleucine,1TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3157.8	Semi standard non polar	33892256
Tryptophyl-Isoleucine,1TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3165.9	Semi standard non polar	33892256
Tryptophyl-Isoleucine,1TBDMS,isomer #4	CCC(C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3167.7	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3319.4	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3161.6	Standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3357.4	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3099.6	Standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3305.4	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3064.4	Standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.1	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.0	Standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3340.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O	3149.9	Standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #6	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3531.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #6	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3210.3	Standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3354.9	Semi standard non polar	33892256
Tryptophyl-Isoleucine,2TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3062.5	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.8	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.1	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3438.4	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3328.7	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3684.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3424.5	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3475.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3268.4	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.2	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3723.0	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.2	Standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3711.8	Semi standard non polar	33892256
Tryptophyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3400.0	Standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3626.6	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.6	Standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3919.0	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3643.8	Standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3808.8	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3572.7	Standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3899.3	Semi standard non polar	33892256
Tryptophyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3579.6	Standard non polar	33892256
Tryptophyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4067.5	Semi standard non polar	33892256
Tryptophyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3794.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4910000000-9ae65b2058fa2358fa94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Isoleucine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5911000000-4edfb997c9c59a87cbcd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 10V, Positive-QTOF	splash10-0lk9-0739000000-14c9f042ecf431824fa2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 20V, Positive-QTOF	splash10-0a4u-2911000000-c1755ddc13cf8d72f5dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 40V, Positive-QTOF	splash10-001l-2900000000-4127c6e97970161d0423	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 10V, Negative-QTOF	splash10-014i-0169000000-00e9df536ada2edc63db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 20V, Negative-QTOF	splash10-00ss-1983000000-210a1cb6cbc1666be869	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 40V, Negative-QTOF	splash10-0540-6900000000-a5c9679fb0feec592e69	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 10V, Negative-QTOF	splash10-014i-0019000000-4671def818e137046d04	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 20V, Negative-QTOF	splash10-06e9-4932000000-7bb9fd8b8ac38acb9303	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 40V, Negative-QTOF	splash10-02tc-6920000000-0f3110fe416f488a7c8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 10V, Positive-QTOF	splash10-0600-0695000000-0292d7fedd23a98e1de0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 20V, Positive-QTOF	splash10-0a5c-1930000000-c889deba7d98b5a095b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophyl-Isoleucine 40V, Positive-QTOF	splash10-00kf-4900000000-5a1743fbdc05f007d38e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	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

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
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

FDB112091

KNApSAcK ID

Not Available

Chemspider ID

14526375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19816755

PDB ID

Not Available

ChEBI ID

174312

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 Tryptophyl-Isoleucine (HMDB0029086)

MOL for HMDB0029086 (Tryptophyl-Isoleucine)

3D MOL for HMDB0029086 (Tryptophyl-Isoleucine)

3D SDF for HMDB0029086 (Tryptophyl-Isoleucine)

3D-SDF for HMDB0029086 (Tryptophyl-Isoleucine)

PDB for HMDB0029086 (Tryptophyl-Isoleucine)

3D PDB for HMDB0029086 (Tryptophyl-Isoleucine)

SMILES for HMDB0029086 (Tryptophyl-Isoleucine)

INCHI for HMDB0029086 (Tryptophyl-Isoleucine)

Structure for HMDB0029086 (Tryptophyl-Isoleucine)

3D Structure for HMDB0029086 (Tryptophyl-Isoleucine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra