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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:22:42 UTC

Update Date

2021-09-24 09:22:42 UTC

HMDB ID

HMDB0304384

Secondary Accession Numbers

None

Metabolite Identification

Common Name

indole-3-acetyl-methionine

Description

Indole-3-acetyl-methionine is also known as iaa-met. Indole-3-acetyl-methionine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Indole-3-acetyl-methionine can be found in a number of food items such as arctic blackberry, garlic, wax gourd, and chicory roots, which makes indole-3-acetyl-methionine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304384
     RDKit          3D
indole-3-acetyl-methionine
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.7781   -0.2267    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -0.3296    0.5436 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -1.5792   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -1.2447   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.1004   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.4684   -1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    1.1518   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    1.4986    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.4811   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.4983    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.8292    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.3971    0.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -0.4705    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -0.5759    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148    0.5306    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    1.7320    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    1.7883    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.6929    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.1155   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.8291   -3.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.3985   -3.0202 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9991   -0.9704    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.4874    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    0.7915    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -1.7658   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.5806    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.0523   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.1166    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.7874   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.1882   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    1.6791   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    2.4578   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3576    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.3952    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -1.5376    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    0.4342    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    2.5958    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    2.7250   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  CHG  1  21  -1
M  END


  Mrv1533005141521452D          

 21 22  0  0  0  0            999 V2000
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.2695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
HMDB0304384

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1

> <INCHI_KEY>
YPMYDSHISNOZST-UHFFFAOYSA-M

> <FORMULA>
C15H17N2O3S

> <MOLECULAR_WEIGHT>
305.37

> <EXACT_MASS>
305.096537169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76587087517931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.824665479333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.2362232396022

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088117837292034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.505520595434111

> <JCHEM_POLAR_SURFACE_AREA>
85.01999999999998

> <JCHEM_REFRACTIVITY>
93.67529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304384
     RDKit          3D
indole-3-acetyl-methionine
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.7781   -0.2267    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -0.3296    0.5436 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -1.5792   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -1.2447   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.1004   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.4684   -1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    1.1518   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    1.4986    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.4811   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.4983    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.8292    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.3971    0.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -0.4705    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -0.5759    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148    0.5306    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    1.7320    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    1.7883    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.6929    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.1155   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.8291   -3.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.3985   -3.0202 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9991   -0.9704    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.4874    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    0.7915    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -1.7658   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.5806    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.0523   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.1166    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.7874   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.1882   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    1.6791   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    2.4578   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3576    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.3952    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -1.5376    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    0.4342    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    2.5958    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    2.7250   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  CHG  1  21  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -4.145   1.591   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.652   1.911   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.422   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.391  -0.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.867  -2.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.374  -2.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.404  -1.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.928   0.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.984   0.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.651  -0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.317   0.060   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.017  -0.710   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.350   0.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.350   1.600   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.684   2.370   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       0.017   2.370   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.684  -0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.018   0.060   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       5.351  -0.710   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       6.685   0.060   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.317   1.600   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    4    1   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   11                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0304384
HETATM    1  C1  UNL     1       4.778  -0.227   2.300  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.118  -0.330   0.544  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.165  -1.579  -0.307  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.699  -1.245  -0.400  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.595   0.100  -1.157  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.197   0.468  -1.273  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.433   1.152  -0.318  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.959   1.499   0.770  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.995   1.481  -0.542  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.927   0.498   0.068  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.671  -0.829   0.370  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.797  -1.397   0.853  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.771  -0.471   0.872  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.097  -0.576   1.281  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.915   0.531   1.203  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.410   1.732   0.723  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.090   1.788   0.329  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.235   0.693   0.391  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.127  -0.115  -2.506  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.536   0.829  -3.205  1.00  0.00           O  
HETATM   21  O3  UNL     1       3.175  -1.398  -3.020  1.00  0.00           O1-
HETATM   22  H1  UNL     1       3.999  -0.970   2.557  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.664  -0.487   2.927  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.426   0.792   2.565  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.650  -1.766  -1.299  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.285  -2.581   0.234  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.196  -2.052  -0.941  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.318  -1.117   0.645  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.178   0.787  -0.528  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.710   0.188  -2.166  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.234   1.679  -1.610  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.217   2.458  -0.002  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.749  -1.358   0.253  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.913  -2.395   1.163  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.489  -1.538   1.657  1.00  0.00           H  
HETATM   36  H15 UNL     1      -6.951   0.434   1.524  1.00  0.00           H  
HETATM   37  H16 UNL     1      -6.065   2.596   0.665  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.684   2.725  -0.049  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   19   29
CONECT    6    7   30
CONECT    7    8    8    9
CONECT    9   10   31   32
CONECT   10   11   11   18
CONECT   11   12   33
CONECT   12   13   34
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   19   20   20   21
END

HMDB0304384
     RDKit          3D
indole-3-acetyl-methionine
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.7781   -0.2267    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -0.3296    0.5436 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -1.5792   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -1.2447   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.1004   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.4684   -1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    1.1518   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    1.4986    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.4811   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.4983    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.8292    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -1.3971    0.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -0.4705    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -0.5759    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148    0.5306    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    1.7320    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    1.7883    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.6929    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.1155   -2.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.8291   -3.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.3985   -3.0202 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9991   -0.9704    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.4874    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    0.7915    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -1.7658   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.5806    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.0523   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.1166    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.7874   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.1882   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    1.6791   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    2.4578   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3576    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.3952    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -1.5376    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    0.4342    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    2.5958    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    2.7250   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 18 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  CHG  1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1-Carboxy-3-(methylsulfanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidic acid	Generator
N-[1-Carboxy-3-(methylsulphanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidate	Generator
N-[1-Carboxy-3-(methylsulphanyl)propyl]-2-(1H-indol-3-yl)ethanecarboximidic acid	Generator
Indole-3-acetyl-met	MetaCyc
IAA-met	MetaCyc

Chemical Formula

C₁₅H₁₇N₂O₃S

Average Molecular Weight

305.37

Monoisotopic Molecular Weight

305.096537169

IUPAC Name

2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate

Traditional Name

2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

InChI Identifier

InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1

InChI Key

YPMYDSHISNOZST-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Thia fatty acid
Fatty acyl
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Dialkylthioether
Thioether
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-11228 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304384)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	1.82	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.68 m³·mol⁻¹	ChemAxon
Polarizability	31.77 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
AllCCS	[M+H]+	169.736	32859911
AllCCS	[M+H-H2O]+	166.658	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M+NH4]+	172.583	32859911
AllCCS	[M-H]-	170.449	32859911
AllCCS	[M+Na-2H]-	170.46	32859911
AllCCS	[M+HCOO]-	170.597	32859911
DeepCCS	[M+H]+	167.023	30932474
DeepCCS	[M-H]-	164.665	30932474
DeepCCS	[M-2H]-	197.551	30932474
DeepCCS	[M+Na]+	173.798	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3287 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2191.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	303.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	449.5 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	504.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	863.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.3 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	1310.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	168.4 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	46.7 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
indole-3-acetyl-methionine,1TMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2730.5	Semi standard non polar	33892256
indole-3-acetyl-methionine,1TMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2680.0	Standard non polar	33892256
indole-3-acetyl-methionine,1TMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3612.6	Standard polar	33892256
indole-3-acetyl-methionine,1TMS,isomer #2	CSCCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-]	2765.0	Semi standard non polar	33892256
indole-3-acetyl-methionine,1TMS,isomer #2	CSCCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-]	2680.4	Standard non polar	33892256
indole-3-acetyl-methionine,1TMS,isomer #2	CSCCC(NC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)[O-]	3591.9	Standard polar	33892256
indole-3-acetyl-methionine,2TMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2719.9	Semi standard non polar	33892256
indole-3-acetyl-methionine,2TMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2714.3	Standard non polar	33892256
indole-3-acetyl-methionine,2TMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3289.2	Standard polar	33892256
indole-3-acetyl-methionine,1TBDMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2986.5	Semi standard non polar	33892256
indole-3-acetyl-methionine,1TBDMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2910.2	Standard non polar	33892256
indole-3-acetyl-methionine,1TBDMS,isomer #1	CSCCC(C(=O)[O-])N(C(=O)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3609.6	Standard polar	33892256
indole-3-acetyl-methionine,1TBDMS,isomer #2	CSCCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-]	2968.5	Semi standard non polar	33892256
indole-3-acetyl-methionine,1TBDMS,isomer #2	CSCCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-]	2884.7	Standard non polar	33892256
indole-3-acetyl-methionine,1TBDMS,isomer #2	CSCCC(NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)[O-]	3608.7	Standard polar	33892256
indole-3-acetyl-methionine,2TBDMS,isomer #1	CSCCC(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	3169.8	Semi standard non polar	33892256
indole-3-acetyl-methionine,2TBDMS,isomer #1	CSCCC(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	3123.0	Standard non polar	33892256
indole-3-acetyl-methionine,2TBDMS,isomer #1	CSCCC(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	3376.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - indole-3-acetyl-methionine 10V, Negative-QTOF	splash10-0a4j-6195000000-f03f850485f7407b73bb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - indole-3-acetyl-methionine 20V, Negative-QTOF	splash10-0002-9330000000-3bc198ba8a3ecb6daa73	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - indole-3-acetyl-methionine 40V, Negative-QTOF	splash10-0002-9400000000-98c5183e55ebaeca155e	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030929

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44123443

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for indole-3-acetyl-methionine (HMDB0304384)

MOL for HMDB0304384 (indole-3-acetyl-methionine)

3D MOL for HMDB0304384 (indole-3-acetyl-methionine)

3D SDF for HMDB0304384 (indole-3-acetyl-methionine)

3D-SDF for HMDB0304384 (indole-3-acetyl-methionine)

PDB for HMDB0304384 (indole-3-acetyl-methionine)

3D PDB for HMDB0304384 (indole-3-acetyl-methionine)

SMILES for HMDB0304384 (indole-3-acetyl-methionine)

INCHI for HMDB0304384 (indole-3-acetyl-methionine)

Structure for HMDB0304384 (indole-3-acetyl-methionine)

3D Structure for HMDB0304384 (indole-3-acetyl-methionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra