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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:17 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0028734

Secondary Accession Numbers

HMDB28734

Metabolite Identification

Common Name

Asparaginylisoleucine

Description

Asparaginylisoleucine, also known as N-I or H-L-asn-L-ile-OH, 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. Asparaginylisoleucine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginylisoleucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Asparaginylisoleucine.

Structure

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

HMDB0028734
     RDKit          3D
Asparaginylisoleucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.5462    1.8345   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    1.1360   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.2855   -0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -0.1908   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.9958    0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244   -1.0816    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.4694    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.2023    1.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.5968    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6649   -1.4750   -0.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.7106    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.6649    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    1.7618    2.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.3944    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -2.3651    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -3.3419    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -2.6075    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    2.5658   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    2.4383   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.1508   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.1941   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    1.6803    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -0.8636   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -0.3088    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.0129   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.7447   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.3933    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.6337   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.0208    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.8568   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.8772   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.5970   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.1152   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    2.0763    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    1.5143    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -3.4050    1.4326 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  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  1
  6 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
M  END


  Mrv1652304062013262D          

 17 16  0  0  0  0            999 V2000
 2498.1130 2497.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.1130 2497.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2498.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2497.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2499.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.1130 2499.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2499.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6544 2499.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2498.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2499.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2496.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.6850 2497.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9692 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2495.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5408 2497.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2495.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  1  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028734

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1

> <INCHI_KEY>
MQLZLIYPFDIDMZ-HAFWLYHUSA-N

> <FORMULA>
C10H19N3O4

> <MOLECULAR_WEIGHT>
245.279

> <EXACT_MASS>
245.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.89479664351972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-3.4963257965746064

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.545220451958972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.71363182408048

> <JCHEM_PKA_STRONGEST_BASIC>
7.346798017511727

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
59.2489

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028734
     RDKit          3D
Asparaginylisoleucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.5462    1.8345   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    1.1360   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.2855   -0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -0.1908   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.9958    0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244   -1.0816    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.4694    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.2023    1.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.5968    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6649   -1.4750   -0.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.7106    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.6649    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    1.7618    2.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.3944    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -2.3651    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -3.3419    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -2.6075    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    2.5658   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    2.4383   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.1508   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.1941   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    1.6803    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -0.8636   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -0.3088    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.0129   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.7447   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.3933    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.6337   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.0208    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.8568   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.8772   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.5970   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.1152   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    2.0763    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    1.5143    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -3.4050    1.4326 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  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  1
  6 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  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    4663.1444661.308   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4663.1444662.846   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4664.4734663.614   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4665.8064662.846   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4664.4734665.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4663.1444665.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4661.8114665.153   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4660.4224665.955   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4661.8114663.614   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4665.8064665.924   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    4661.8114660.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4660.4794661.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4659.1434660.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4661.8114658.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4664.4774660.536   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4665.8094661.308   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    4664.4774658.997   0.000  0.00  0.00           O+0
CONECT    1    2   11   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    1   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028734
HETATM    1  C1  UNL     1      -2.546   1.835  -1.810  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.626   1.136  -0.839  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.094  -0.285  -0.618  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.498  -0.191  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.258  -0.996   0.421  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.124  -1.082   0.078  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.183  -0.469   0.804  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.867   0.202   1.832  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.602  -0.597   0.396  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.665  -1.475  -0.763  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.201   0.711   0.015  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.164   1.665   1.129  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.258   1.762   2.014  1.00  0.00           N  
HETATM   14  O2  UNL     1       2.167   2.394   1.301  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.804  -2.365   0.581  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.056  -3.342   0.413  1.00  0.00           O  
HETATM   17  O4  UNL     1      -3.131  -2.607   0.914  1.00  0.00           O  
HETATM   18  H1  UNL     1      -1.976   2.566  -2.455  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.316   2.438  -1.268  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.039   1.151  -2.526  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.605   1.194  -1.241  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.642   1.680   0.124  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.106  -0.864  -1.541  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.483  -0.309   1.044  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.152  -1.013  -0.449  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.003   0.745  -0.374  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.359  -0.393   1.348  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.383  -1.634  -0.767  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.206  -1.021   1.231  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.636  -1.857  -0.781  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.484  -0.877  -1.603  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.241   0.597  -0.366  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.625   1.115  -0.868  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.207   2.076   1.680  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.122   1.514   3.031  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.441  -3.405   1.433  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   25   26
CONECT    5    6   15   27
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   11   29
CONECT   10   30   31
CONECT   11   12   32   33
CONECT   12   13   14   14
CONECT   13   34   35
CONECT   15   16   16   17
CONECT   17   36
END

HMDB0028734
     RDKit          3D
Asparaginylisoleucine
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.5462    1.8345   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    1.1360   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.2855   -0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4976   -0.1908   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.9958    0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244   -1.0816    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.4694    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.2023    1.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.5968    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6649   -1.4750   -0.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    0.7106    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.6649    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    1.7618    2.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.3944    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -2.3651    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -3.3419    0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -2.6075    0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    2.5658   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    2.4383   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.1508   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.1941   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    1.6803    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -0.8636   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -0.3088    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.0129   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.7447   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.3933    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.6337   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.0208    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.8568   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.8772   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    0.5970   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.1152   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    2.0763    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    1.5143    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -3.4050    1.4326 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  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  6
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  1
  6 28  1  0
  9 29  1  1
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 17 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S)-2-{[(2S)-2,4-diamino-4-oxobutanoyl]amino}-3-methylpentanoic acid	ChEBI
Asparagine isoleucine dipeptide	ChEBI
Asparagine-isoleucine dipeptide	ChEBI
Asparaginyl-isoleucine	ChEBI
H-L-Asn-L-ile-OH	ChEBI
L-Asn-L-ile	ChEBI
N-I	ChEBI
N-I dipeptide	ChEBI
NI	ChEBI
NI dipeptide	ChEBI
(2S,3S)-2-{[(2S)-2,4-diamino-4-oxobutanoyl]amino}-3-methylpentanoate	Generator
(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-methylpentanoate	HMDB
Asn-ile	HMDB
L-Asparaginyl-L-isoleucine	HMDB
Asparaginylisoleucine	ChEBI

Chemical Formula

C₁₀H₁₉N₃O₄

Average Molecular Weight

245.279

Monoisotopic Molecular Weight

245.137556104

IUPAC Name

(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanoic acid

CAS Registry Number

438533-59-6

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1

InChI Key

MQLZLIYPFDIDMZ-HAFWLYHUSA-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
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27275383)

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	-3.5	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.56 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.25 m³·mol⁻¹	ChemAxon
Polarizability	24.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.78	30932474
DeepCCS	[M-H]-	161.422	30932474
DeepCCS	[M-2H]-	194.308	30932474
DeepCCS	[M+Na]+	169.873	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	2972.4	Standard polar	33892256
Asparaginylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	2118.5	Standard non polar	33892256
Asparaginylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	2309.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylisoleucine,1TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C	2168.9	Semi standard non polar	33892256
Asparaginylisoleucine,1TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)O	2200.6	Semi standard non polar	33892256
Asparaginylisoleucine,1TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)O	2234.5	Semi standard non polar	33892256
Asparaginylisoleucine,1TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2123.8	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2213.0	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2120.9	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2225.5	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2189.6	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2139.3	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2098.9	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2263.5	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2243.3	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2170.9	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2135.4	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2328.0	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2207.2	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2143.5	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2210.7	Standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2315.8	Semi standard non polar	33892256
Asparaginylisoleucine,2TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2223.9	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2278.9	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2279.0	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2237.4	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2306.3	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2177.0	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2184.3	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2342.5	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2263.8	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2177.4	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2249.1	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2310.0	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2276.4	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2190.8	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2293.6	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2331.3	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2311.3	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2372.0	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2359.8	Standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2306.3	Semi standard non polar	33892256
Asparaginylisoleucine,3TMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2271.6	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2223.1	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2328.2	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2334.8	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2356.6	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2364.3	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2395.6	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2355.2	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.8	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2268.5	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2351.3	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2302.9	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2381.9	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2333.0	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2408.9	Standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2503.3	Semi standard non polar	33892256
Asparaginylisoleucine,4TMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2440.4	Standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2323.9	Semi standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2417.9	Standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2367.3	Semi standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2442.5	Standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2492.1	Semi standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2478.5	Standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2488.3	Semi standard non polar	33892256
Asparaginylisoleucine,5TMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2509.7	Standard non polar	33892256
Asparaginylisoleucine,6TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2535.8	Semi standard non polar	33892256
Asparaginylisoleucine,6TMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2544.8	Standard non polar	33892256
Asparaginylisoleucine,1TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2415.2	Semi standard non polar	33892256
Asparaginylisoleucine,1TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2430.5	Semi standard non polar	33892256
Asparaginylisoleucine,1TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2468.0	Semi standard non polar	33892256
Asparaginylisoleucine,1TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2376.9	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2651.7	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2520.1	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2658.2	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2558.1	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2604.5	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #3	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2479.2	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2703.8	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #4	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2580.3	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.1	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2494.7	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2795.7	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #6	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2571.4	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2616.0	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2542.0	Standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2756.5	Semi standard non polar	33892256
Asparaginylisoleucine,2TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2582.1	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2927.8	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #1	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2778.1	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2922.0	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #10	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2806.7	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.9	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2733.3	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)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	3022.2	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)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	2790.3	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.0	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.8	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)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	2958.7	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #5	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)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	2808.1	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.5	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.1	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3026.7	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #7	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2832.4	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3075.4	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2832.8	Standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.7	Semi standard non polar	33892256
Asparaginylisoleucine,3TBDMS,isomer #9	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.0	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.4	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.5	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3201.1	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3011.5	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)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	3273.9	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)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	3023.4	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.9	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.2	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.3	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #5	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.0	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.2	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #6	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.7	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.9	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #7	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.4	Standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3359.5	Semi standard non polar	33892256
Asparaginylisoleucine,4TBDMS,isomer #8	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3080.2	Standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3388.0	Semi standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #1	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.3	Standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3459.8	Semi standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #2	CC[C@H](C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.3	Standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)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	3564.1	Semi standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #3	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)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	3266.1	Standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.9	Semi standard non polar	33892256
Asparaginylisoleucine,5TBDMS,isomer #4	CC[C@H](C)[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3286.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylisoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylisoleucine 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 - Asparaginylisoleucine 10V, Positive-QTOF	splash10-004i-2290000000-c5a1affbff1038cf93bf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 20V, Positive-QTOF	splash10-0080-9230000000-29dabe44f1cf0b33fdcd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 40V, Positive-QTOF	splash10-0076-9000000000-7b1491a9fb64834905f8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 10V, Negative-QTOF	splash10-0f6x-0190000000-a260f260c9ecaddefdd5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 20V, Negative-QTOF	splash10-000x-7970000000-03d2464aedbfce9cd55d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 40V, Negative-QTOF	splash10-0006-9300000000-f1713635627b3207ec52	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 10V, Positive-QTOF	splash10-0002-0290000000-cdd9f90a9fbf482298e5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 20V, Positive-QTOF	splash10-017s-7960000000-4633b52592278a6041cf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 40V, Positive-QTOF	splash10-01b9-9300000000-64259155afd36a916265	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 10V, Negative-QTOF	splash10-0006-0190000000-2b6f989e94672c1d711c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 20V, Negative-QTOF	splash10-001i-5900000000-b97ade8e04dfa6702dd5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylisoleucine 40V, Negative-QTOF	splash10-0006-9200000000-9fe839637dc2e474d6d8	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111791

KNApSAcK ID

Not Available

Chemspider ID

76963303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56991460

PDB ID

Not Available

ChEBI ID

141421

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 Asparaginylisoleucine (HMDB0028734)

MOL for HMDB0028734 (Asparaginylisoleucine)

3D MOL for HMDB0028734 (Asparaginylisoleucine)

3D SDF for HMDB0028734 (Asparaginylisoleucine)

3D-SDF for HMDB0028734 (Asparaginylisoleucine)

PDB for HMDB0028734 (Asparaginylisoleucine)

3D PDB for HMDB0028734 (Asparaginylisoleucine)

SMILES for HMDB0028734 (Asparaginylisoleucine)

INCHI for HMDB0028734 (Asparaginylisoleucine)

Structure for HMDB0028734 (Asparaginylisoleucine)

3D Structure for HMDB0028734 (Asparaginylisoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra