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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-11-30 15:51:32 UTC

Update Date

2022-09-22 18:34:21 UTC

HMDB ID

HMDB0013240

Secondary Accession Numbers

HMDB13240

Metabolite Identification

Common Name

Indoleacetyl glutamine

Description

Indoleacetyl glutamine is indolic derivative of tryptophan. It is generated from indoleacetic acid. Indoleacetic acid (IAA) is a breakdown product of tryptophan metabolism and is often produced by the action of bacteria in the mammalian gut. Some endogenous production of IAA in mammalian tissues also occurs. It may be produced by the decarboxylation of tryptamine or the oxidative deamination of tryptophan. Indoleacetyl glutamine frequently occurs at low levels in urine and has been found in elevated levels in the urine of patients with hartnup disease, the characteristic symptoms of the disease are mental retardation and pellagra like skin rash.

Structure

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

HMDB0013240
     RDKit          3D
Indoleacetyl glutamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -5.8189   -0.0110    1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.2556    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.7538    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.0018   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.2171   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.6276   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.3055   -1.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.2054   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.3817    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.5234   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.0421   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    2.3655   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    2.4785    0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    1.2812    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.8537    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.4795    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4047    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.9776    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.3637    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -2.0816   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -2.8652   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -2.6089   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.1318    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -0.0955    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -1.0101   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.7077   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.0055   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    1.3078   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.3829    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.4669   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    1.2864   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -0.3693   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    3.1734   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    3.3810    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.5927    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.8363    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.4561    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6324    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.4203   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 11  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 22 39  1  0
M  END


  Mrv1652303102016512D          

 22 23  0  0  0  0            999 V2000
   15.6343   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6343  -11.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067  -11.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627  -12.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997  -11.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448  -10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7968  -10.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378  -10.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858  -11.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788  -10.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267  -11.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198  -11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648  -10.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407  -11.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886  -12.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9477  -12.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013240

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)

> <INCHI_KEY>
DVJIJAYHBZALOJ-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O4

> <MOLECULAR_WEIGHT>
303.3132

> <EXACT_MASS>
303.121906047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.545939150760205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.01314378233333318

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.09993574969782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9395828014295233

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5388820403724357

> <JCHEM_POLAR_SURFACE_AREA>
125.28000000000002

> <JCHEM_REFRACTIVITY>
78.36209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013240
     RDKit          3D
Indoleacetyl glutamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -5.8189   -0.0110    1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.2556    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.7538    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.0018   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.2171   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.6276   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.3055   -1.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.2054   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.3817    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.5234   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.0421   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    2.3655   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    2.4785    0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    1.2812    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.8537    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.4795    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4047    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.9776    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.3637    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -2.0816   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -2.8652   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -2.6089   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.1318    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -0.0955    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -1.0101   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.7077   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.0055   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    1.3078   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.3829    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.4669   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    1.2864   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -0.3693   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    3.1734   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    3.3810    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.5927    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.8363    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.4561    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6324    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.4203   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 11  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 22 39  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      29.184 -18.432   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.518 -19.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.518 -20.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.184 -21.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.850 -20.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.850 -19.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.706 -21.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.332 -23.179   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      28.864 -23.018   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      25.199 -21.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.724 -19.988   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.754 -18.843   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      23.217 -19.667   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.187 -20.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.680 -20.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.650 -21.636   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.144 -21.316   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.668 -19.851   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      17.113 -22.460   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.663 -22.276   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.632 -23.421   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.169 -22.597   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0013240
HETATM    1  N1  UNL     1      -5.819  -0.011   1.121  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.633   0.256   0.418  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.663   0.754   1.065  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.439  -0.002  -1.018  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.070   0.217  -1.541  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.994  -0.628  -0.932  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.687  -0.305  -1.547  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.352   0.205  -0.744  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.164   0.382   0.476  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.642   0.523  -1.350  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.638   1.042  -0.407  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.004   2.366  -0.296  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.927   2.478   0.656  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.198   1.281   1.192  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.054   0.854   2.186  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.077  -0.480   2.488  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.269  -1.405   1.827  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.412  -0.978   0.832  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.393   0.364   0.532  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.239  -2.082  -1.016  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.404  -2.865  -1.578  1.00  0.00           O  
HETATM   22  O4  UNL     1      -3.395  -2.609  -0.474  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.738  -0.132   0.645  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.805  -0.096   2.155  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.848  -1.010  -1.248  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.143   0.708  -1.557  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.044  -0.006  -2.651  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.810   1.308  -1.503  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.915  -0.383   0.144  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.561  -0.467  -2.582  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.459   1.286  -2.138  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.021  -0.369  -1.920  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.582   3.173  -0.911  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.383   3.381   0.950  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.671   1.593   2.685  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.751  -0.836   3.276  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.280  -2.456   2.058  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.758  -1.632   0.277  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.827  -3.420  -0.886  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3    4
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   20   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   31   32
CONECT   11   12   12   19
CONECT   12   13   33
CONECT   13   14   34
CONECT   14   15   15   19
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   20   21   21   22
CONECT   22   39
END

HMDB0013240
     RDKit          3D
Indoleacetyl glutamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -5.8189   -0.0110    1.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.2556    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.7538    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.0018   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.2171   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.6276   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.3055   -1.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.2054   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    0.3817    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.5234   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.0421   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    2.3655   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    2.4785    0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    1.2812    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.8537    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.4795    2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4047    1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.9776    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.3637    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -2.0816   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -2.8652   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -2.6089   -0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -0.1318    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -0.0955    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -1.0101   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    0.7077   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.0055   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    1.3078   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.3829    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -0.4669   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    1.2864   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -0.3693   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    3.1734   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    3.3810    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    1.5927    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -0.8363    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.4561    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -1.6324    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.4203   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 11  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 22 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-IAA glutamine	ChEBI
Indole-3-acetyl-glutamine	ChEBI
N-Indoleacetylglutamine	ChEBI
(1H-indol-3-yl)-Acetate glutamine	HMDB
(1H-indol-3-yl)-Acetic acid glutamine	HMDB
1H-indol-3-Ylacetate glutamine	HMDB
1H-indol-3-Ylacetic acid glutamine	HMDB
1H-Indole-3-acetate glutamine	HMDB
1H-Indole-3-acetic acid glutamine	HMDB
2-(1H-indol-3-yl)Acetate glutamine	HMDB
2-(1H-indol-3-yl)Acetic acid glutamine	HMDB
2-(3-Indolyl)acetate glutamine	HMDB
2-(3-Indolyl)acetic acid glutamine	HMDB
3-(Carboxymethyl)indole glutamine	HMDB
3-Indole-acetic acid glutamine	HMDB
3-Indoleacetate glutamine	HMDB
3-Indoleacetic acid glutamine	HMDB
3-Indolylacetate glutamine	HMDB
3-Indolylacetic acid glutamine	HMDB
b-Indoleacetate glutamine	HMDB
b-Indoleacetic acid glutamine	HMDB
b-Indolylacetate glutamine	HMDB
b-Indolylacetic acid glutamine	HMDB
beta-Indole-3-acetic acid glutamine	HMDB
beta-Indoleacetate glutamine	HMDB
beta-Indoleacetic acid glutamine	HMDB
beta-Indolylacetate glutamine	HMDB
beta-Indolylacetic acid glutamine	HMDB
Heteroauxin glutamine	HMDB
indol-3-Ylacetate glutamine	HMDB
indol-3-Ylacetic acid glutamine	HMDB
Indole-3-acetate glutamine	HMDB
Indole-3-acetic acid glutamine	HMDB
Indole-3-acetic-acid-O-glutamine	HMDB
Indoleacetate glutamine	HMDB
Indoleacetic acid glutamine	HMDB
Indolyl-3-acetate glutamine	HMDB
Indolyl-3-acetic acid glutamine	HMDB
Indolylacetate glutamine	HMDB
Indolylacetic acid glutamine	HMDB
Kyselina 3-indolyloctova glutamine	HMDB

Chemical Formula

C₁₅H₁₇N₃O₄

Average Molecular Weight

303.3132

Monoisotopic Molecular Weight

303.121906047

IUPAC Name

4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

Traditional Name

4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

CAS Registry Number

6899-04-3

SMILES

NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)

InChI Key

DVJIJAYHBZALOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N(2)-acylglutamine (CHEBI:70811 )

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	0.42	ALOGPS
logP	0.013	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.36 m³·mol⁻¹	ChemAxon
Polarizability	30.55 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]+	171.979	31661259
DarkChem	[M-H]-	166.032	31661259
DeepCCS	[M-2H]-	199.436	30932474
DeepCCS	[M+Na]+	175.001	30932474
AllCCS	[M+H]+	168.5	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	171.4	32859911
AllCCS	[M+Na]+	172.2	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.8	32859911
AllCCS	[M+HCOO]-	170.9	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.	4.33 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0437 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	154.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1346.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	112.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.6 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	302.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	512.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	670.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	316.1 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	1010.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	425.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	316.1 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	210.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indoleacetyl glutamine	NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O	4377.8	Standard polar	33892256
Indoleacetyl glutamine	NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O	2444.8	Standard non polar	33892256
Indoleacetyl glutamine	NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O	3340.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indoleacetyl glutamine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=C[NH]C2=CC=CC=C12	3141.9	Semi standard non polar	33892256
Indoleacetyl glutamine,1TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3179.5	Semi standard non polar	33892256
Indoleacetyl glutamine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	3132.3	Semi standard non polar	33892256
Indoleacetyl glutamine,1TMS,isomer #4	C[Si](C)(C)N1C=C(CC(=O)NC(CCC(N)=O)C(=O)O)C2=CC=CC=C21	3189.0	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3121.8	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2918.3	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3902.4	Standard polar	33892256
Indoleacetyl glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3105.7	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2824.7	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4326.1	Standard polar	33892256
Indoleacetyl glutamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3096.9	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2789.7	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	4248.5	Standard polar	33892256
Indoleacetyl glutamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3248.8	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3021.2	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	4158.1	Standard polar	33892256
Indoleacetyl glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3137.8	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2980.9	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4062.5	Standard polar	33892256
Indoleacetyl glutamine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3181.1	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	2968.7	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	4016.7	Standard polar	33892256
Indoleacetyl glutamine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	3074.8	Semi standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	2885.0	Standard non polar	33892256
Indoleacetyl glutamine,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	4334.3	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CC1=C[NH]C2=CC=CC=C12	3154.4	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CC1=C[NH]C2=CC=CC=C12	3001.9	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CC1=C[NH]C2=CC=CC=C12	3637.1	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3099.1	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2973.6	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3624.1	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3095.6	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	2910.0	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3581.4	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3059.5	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2864.8	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3994.3	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3189.0	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3077.2	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3804.1	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #6	C[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3239.0	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #6	C[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3041.5	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #6	C[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3772.1	Standard polar	33892256
Indoleacetyl glutamine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3091.8	Semi standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3026.6	Standard non polar	33892256
Indoleacetyl glutamine,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3726.9	Standard polar	33892256
Indoleacetyl glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3158.3	Semi standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3069.7	Standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3425.2	Standard polar	33892256
Indoleacetyl glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3164.2	Semi standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3008.5	Standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3403.9	Standard polar	33892256
Indoleacetyl glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3064.3	Semi standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2978.1	Standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3407.6	Standard polar	33892256
Indoleacetyl glutamine,4TMS,isomer #4	C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3188.1	Semi standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #4	C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3116.0	Standard non polar	33892256
Indoleacetyl glutamine,4TMS,isomer #4	C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3567.8	Standard polar	33892256
Indoleacetyl glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3167.5	Semi standard non polar	33892256
Indoleacetyl glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3080.7	Standard non polar	33892256
Indoleacetyl glutamine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3272.1	Standard polar	33892256
Indoleacetyl glutamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=C[NH]C2=CC=CC=C12	3421.2	Semi standard non polar	33892256
Indoleacetyl glutamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O	3427.9	Semi standard non polar	33892256
Indoleacetyl glutamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	3402.5	Semi standard non polar	33892256
Indoleacetyl glutamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(CC(=O)NC(CCC(N)=O)C(=O)O)C2=CC=CC=C21	3407.8	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3622.3	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3321.1	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3908.9	Standard polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3607.0	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3257.2	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4256.0	Standard polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3571.3	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3207.8	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4209.5	Standard polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3747.3	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3415.9	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4055.0	Standard polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3617.7	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3361.6	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4017.9	Standard polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3631.4	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3321.1	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3993.3	Standard polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	3563.9	Semi standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	3257.4	Standard non polar	33892256
Indoleacetyl glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(N)=O)C(=O)O	4251.5	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CC1=C[NH]C2=CC=CC=C12	3903.1	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CC1=C[NH]C2=CC=CC=C12	3580.0	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CC1=C[NH]C2=CC=CC=C12	3756.8	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3792.9	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3536.4	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3774.8	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3728.5	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3465.6	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3739.0	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3730.5	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3436.8	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4055.5	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3920.1	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3609.0	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3866.5	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3906.9	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3568.0	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3848.2	Standard polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3773.3	Semi standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3521.9	Standard non polar	33892256
Indoleacetyl glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3845.5	Standard polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4068.8	Semi standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3763.4	Standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3655.8	Standard polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3991.0	Semi standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3696.6	Standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3622.9	Standard polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3878.0	Semi standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3654.1	Standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3657.8	Standard polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4046.0	Semi standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3740.8	Standard non polar	33892256
Indoleacetyl glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3736.7	Standard polar	33892256
Indoleacetyl glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4143.7	Semi standard non polar	33892256
Indoleacetyl glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3882.4	Standard non polar	33892256
Indoleacetyl glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3600.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indoleacetyl glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-2920000000-f18722a0b27a4bc97d23	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoleacetyl glutamine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5793000000-19ad6f43825c469d8d49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indoleacetyl glutamine 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 - Indoleacetyl glutamine 10V, Positive-QTOF	splash10-0k9b-1893000000-db080e06058fd150bd19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 20V, Positive-QTOF	splash10-0532-2940000000-37c6d9c2f3f2ece2f9b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 40V, Positive-QTOF	splash10-0f8a-4900000000-ff49a344ebc12e8637b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 10V, Negative-QTOF	splash10-0udi-0469000000-a125ff4b561ededca93d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 20V, Negative-QTOF	splash10-0pc3-3962000000-dcd757d07193eaae74c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 40V, Negative-QTOF	splash10-0006-9600000000-566fd336bfec8705c5ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 10V, Negative-QTOF	splash10-0pbc-0594000000-024cf8fa56e32e8e61c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 20V, Negative-QTOF	splash10-0536-4920000000-d363bc5db08425ca7c6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 40V, Negative-QTOF	splash10-0006-6900000000-ef033616118ccd2881b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 10V, Positive-QTOF	splash10-0pc9-0944000000-0361add448521bcff588	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 20V, Positive-QTOF	splash10-0a59-0940000000-975c5ff1e8e0cadb1d5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoleacetyl glutamine 40V, Positive-QTOF	splash10-001i-0900000000-9bdd903f4bbba459561e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029352

KNApSAcK ID

Not Available

Chemspider ID

28533316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25200879

PDB ID

Not Available

ChEBI ID

70811

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

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

Showing metabocard for Indoleacetyl glutamine (HMDB0013240)

MOL for HMDB0013240 (Indoleacetyl glutamine)

3D MOL for HMDB0013240 (Indoleacetyl glutamine)

3D SDF for HMDB0013240 (Indoleacetyl glutamine)

3D-SDF for HMDB0013240 (Indoleacetyl glutamine)

PDB for HMDB0013240 (Indoleacetyl glutamine)

3D PDB for HMDB0013240 (Indoleacetyl glutamine)

SMILES for HMDB0013240 (Indoleacetyl glutamine)

INCHI for HMDB0013240 (Indoleacetyl glutamine)

Structure for HMDB0013240 (Indoleacetyl glutamine)

3D Structure for HMDB0013240 (Indoleacetyl glutamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra