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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:18:28 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038961

Secondary Accession Numbers

HMDB38961

Metabolite Identification

Common Name

N-[2-(1H-Indol-3-yl)ethyl]docosanamide

Description

N-[2-(1H-Indol-3-yl)ethyl]docosanamide belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. N-[2-(1H-Indol-3-yl)ethyl]docosanamide has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), fats and oils, and fruits. This could make N-[2-(1H-indol-3-yl)ethyl]docosanamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-[2-(1H-Indol-3-yl)ethyl]docosanamide.

Structure

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


  Mrv0541 02241215272D          

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M  END

HMDB0038961
     RDKit          3D
N-[2-(1H-Indol-3-yl)ethyl]docosanamide
 89 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241215272D          

 35 36  0  0  0  0            999 V2000
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    4.1315   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038961

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35)

> <INCHI_KEY>
HAWFHRQOMIMGFR-UHFFFAOYSA-N

> <FORMULA>
C32H54N2O

> <MOLECULAR_WEIGHT>
482.784

> <EXACT_MASS>
482.42361436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
65.0006650554139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]docosanamide

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
10.452624535

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64233698172179

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.903542164854247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.245108954506842

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
151.86260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038961
     RDKit          3D
N-[2-(1H-Indol-3-yl)ethyl]docosanamide
 89 90  0  0  0  0  0  0  0  0999 V2000
   12.5669   -0.5604    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1024    0.8479    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9255    1.1509    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331    0.4978    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1776    0.4165   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    1.2096    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9084   -1.4908   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -1.5623   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2264    0.8069   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.2848    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    1.0600    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -0.1811    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    1.5311    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    2.0473   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.3617   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.3014   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.4234    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.0982   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.7712   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    0.6428   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.2709   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.6025   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -0.9858   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.9536   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -2.4842   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.1337    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -1.4601    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -0.0916   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6715   -0.3874    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4174    1.5622    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 89  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.644  -2.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.437  -1.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.979   0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.270   1.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.038   2.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.617   2.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.326   1.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.553   0.028   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -14.969  -1.404   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -9.574  -2.835   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -10.883  -3.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.257  -2.855   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.149  -4.976   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.208  -3.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.852  -2.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.627  -3.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.315  -2.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.949  -3.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.598  -2.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.227  -3.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.938  -2.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.310  -3.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.622  -2.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.991  -3.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.341  -2.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.712  -2.914   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.878  -2.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.244  -2.871   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.594  -1.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.538  -0.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.889   0.326   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.827   1.756   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.032   2.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.003   4.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.326   4.976   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    1    8                                                       
CONECT   10   11   14                                                       
CONECT   11   10   12                                                       
CONECT   12    2   11                                                       
CONECT   13   14                                                            
CONECT   14   10   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0038961
HETATM    1  C1  UNL     1      12.567  -0.560   0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.102   0.848   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.925   1.151   0.844  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.633   0.498   0.576  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.535  -0.971   0.655  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.134  -1.475   0.379  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.184  -0.937   1.380  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.760  -1.435   1.156  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.226  -1.049  -0.185  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.178   0.416  -0.428  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.339   1.210   0.512  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.896   0.844   0.551  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.215   0.996  -0.789  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.725   0.607  -0.652  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.034   0.731  -1.948  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.395   0.434  -2.071  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.936  -0.894  -1.795  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.839  -1.531  -0.482  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.456  -0.767   0.662  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.903  -0.588   0.353  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.697   0.154   1.384  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.106   0.260   0.941  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.438  -0.243  -0.147  1.00  0.00           O  
HETATM   24  N1  UNL     1      -7.044   0.925   1.751  1.00  0.00           N  
HETATM   25  C23 UNL     1      -8.420   1.027   1.326  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.003  -0.356   1.208  1.00  0.00           C  
HETATM   27  C25 UNL     1     -10.416  -0.201   0.778  1.00  0.00           C  
HETATM   28  C26 UNL     1     -11.523  -0.335   1.584  1.00  0.00           C  
HETATM   29  N2  UNL     1     -12.617  -0.118   0.820  1.00  0.00           N  
HETATM   30  C27 UNL     1     -12.275   0.151  -0.448  1.00  0.00           C  
HETATM   31  C28 UNL     1     -12.993   0.438  -1.589  1.00  0.00           C  
HETATM   32  C29 UNL     1     -12.370   0.682  -2.792  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.983   0.626  -2.800  1.00  0.00           C  
HETATM   34  C31 UNL     1     -10.255   0.344  -1.682  1.00  0.00           C  
HETATM   35  C32 UNL     1     -10.875   0.099  -0.474  1.00  0.00           C  
HETATM   36  H1  UNL     1      13.707  -0.555   0.133  1.00  0.00           H  
HETATM   37  H2  UNL     1      12.353  -1.178  -0.829  1.00  0.00           H  
HETATM   38  H3  UNL     1      12.243  -1.094   0.978  1.00  0.00           H  
HETATM   39  H4  UNL     1      12.959   1.528   0.321  1.00  0.00           H  
HETATM   40  H5  UNL     1      11.915   1.186  -1.063  1.00  0.00           H  
HETATM   41  H6  UNL     1      10.735   2.277   0.807  1.00  0.00           H  
HETATM   42  H7  UNL     1      11.146   0.994   1.949  1.00  0.00           H  
HETATM   43  H8  UNL     1       8.884   0.994   1.260  1.00  0.00           H  
HETATM   44  H9  UNL     1       9.319   0.790  -0.482  1.00  0.00           H  
HETATM   45  H10 UNL     1      10.216  -1.511  -0.044  1.00  0.00           H  
HETATM   46  H11 UNL     1       9.880  -1.284   1.680  1.00  0.00           H  
HETATM   47  H12 UNL     1       8.137  -2.585   0.389  1.00  0.00           H  
HETATM   48  H13 UNL     1       7.903  -1.189  -0.669  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.481  -1.345   2.380  1.00  0.00           H  
HETATM   50  H15 UNL     1       7.167   0.146   1.470  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.826  -2.558   1.177  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.154  -1.096   1.999  1.00  0.00           H  
HETATM   53  H18 UNL     1       5.908  -1.491  -0.957  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.258  -1.562  -0.325  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.885   0.568  -1.500  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.226   0.807  -0.338  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.472   2.285   0.251  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.746   1.060   1.545  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.784  -0.181   0.965  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.387   1.531   1.258  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.326   2.047  -1.103  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.667   0.362  -1.578  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.639  -0.301  -0.086  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.320   1.423   0.021  1.00  0.00           H  
HETATM   65  H30 UNL     1       0.639   0.098  -2.686  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.198   1.771  -2.389  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.641   0.643  -3.175  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.981   1.271  -1.584  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.410  -1.603  -2.530  1.00  0.00           H  
HETATM   70  H35 UNL     1      -3.010  -0.986  -2.170  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.879  -1.954  -0.165  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.500  -2.484  -0.515  1.00  0.00           H  
HETATM   73  H38 UNL     1      -1.923   0.134   0.949  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.398  -1.460   1.554  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.017  -0.092  -0.657  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.381  -1.584   0.221  1.00  0.00           H  
HETATM   77  H42 UNL     1      -4.311   1.199   1.463  1.00  0.00           H  
HETATM   78  H43 UNL     1      -4.671  -0.387   2.339  1.00  0.00           H  
HETATM   79  H44 UNL     1      -6.721   1.344   2.670  1.00  0.00           H  
HETATM   80  H45 UNL     1      -8.417   1.562   0.352  1.00  0.00           H  
HETATM   81  H46 UNL     1      -8.973   1.604   2.107  1.00  0.00           H  
HETATM   82  H47 UNL     1      -8.954  -0.897   2.181  1.00  0.00           H  
HETATM   83  H48 UNL     1      -8.468  -0.993   0.483  1.00  0.00           H  
HETATM   84  H49 UNL     1     -11.499  -0.573   2.641  1.00  0.00           H  
HETATM   85  H50 UNL     1     -13.585  -0.164   1.204  1.00  0.00           H  
HETATM   86  H51 UNL     1     -14.083   0.480  -1.576  1.00  0.00           H  
HETATM   87  H52 UNL     1     -12.924   0.909  -3.701  1.00  0.00           H  
HETATM   88  H53 UNL     1     -10.478   0.814  -3.729  1.00  0.00           H  
HETATM   89  H54 UNL     1      -9.165   0.297  -1.673  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   23   24
CONECT   24   25   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   28   35
CONECT   28   29   84
CONECT   29   30   85
CONECT   30   31   31   35
CONECT   31   32   86
CONECT   32   33   33   87
CONECT   33   34   88
CONECT   34   35   35   89
END

HMDB0038961
     RDKit          3D
N-[2-(1H-Indol-3-yl)ethyl]docosanamide
 89 90  0  0  0  0  0  0  0  0999 V2000
   12.5669   -0.5604    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1024    0.8479    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9255    1.1509    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331    0.4978    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351   -0.9712    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -1.4752    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.9366    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -1.4349    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -1.0492   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.4165   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    1.2096    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.8444    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.9961   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.6066   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.7312   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.4343   -2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.8941   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.5314   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -0.7670    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -0.5876    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    0.1537    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    0.2605    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -0.2429   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436    0.9250    1.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    1.0269    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0026   -0.3565    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4157   -0.2010    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5232   -0.3353    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6173   -0.1185    0.8201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2748    0.1514   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9932    0.4381   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3695    0.6822   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9833    0.6262   -2.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2552    0.3443   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8749    0.0987   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7072   -0.5549    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531   -1.1785   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2433   -1.0936    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9587    1.5276    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.1860   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7349    2.2770    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459    0.9942    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    0.9937    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3192    0.7898   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2161   -1.5112   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8804   -1.2835    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -2.5846    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -1.1885   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814   -1.3450    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667    0.1463    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -2.5584    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0956    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -1.4908   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -1.5623   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    0.5678   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    0.8069   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.2848    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    1.0600    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -0.1811    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    1.5311    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    2.0473   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.3617   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.3014   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.4234    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.0982   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.7712   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    0.6428   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.2709   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.6025   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -0.9858   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -1.9536   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -2.4842   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    0.1337    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -1.4601    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -0.0916   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.5843    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.1990    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -0.3874    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208    1.3438    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4174    1.5622    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9733    1.6045    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9542   -0.8967    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4679   -0.9928    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4989   -0.5732    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5854   -0.1639    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0833    0.4804   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9238    0.9093   -3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    0.8144   -3.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1654    0.2972   -1.6731 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  1  0
  8  9  1  0
  9 10  1  0
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 15 16  1  0
 16 17  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
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 29 30  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
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 13 61  1  0
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 32 87  1  0
 33 88  1  0
 34 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Behenoyltryptamine	ChEMBL, HMDB
3-[2-(Docosanoylaminoethyl)]indole	HMDB
Behenic acid tryptamide	HMDB
NB-Behenoyltryptamine	HMDB
NB-Docosanoyltryptamine	HMDB
N-[2-(1H-indol-3-yl)Ethyl]docosanimidate	Generator

Chemical Formula

C₃₂H₅₄N₂O

Average Molecular Weight

482.784

Monoisotopic Molecular Weight

482.42361436

IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]docosanamide

Traditional Name

N-[2-(1H-indol-3-yl)ethyl]docosanamide

CAS Registry Number

7367-79-5

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35)

InChI Key

HAWFHRQOMIMGFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038961)
Cell membrane (HMDB: HMDB0038961)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038961)

Source

Exogenous

Exogenous (HMDB: HMDB0038961)

Food

Food (HMDB: HMDB0038961)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038961)
Theobroma cacao (HMDB: HMDB0038961)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038961)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 123 °C	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	1.4e-05 g/L	ALOGPS
logP	9.3	ALOGPS
logP	10.45	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	15.9	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.89 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	151.86 m³·mol⁻¹	ChemAxon
Polarizability	65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.871	31661259
DarkChem	[M-H]-	222.823	31661259
DeepCCS	[M+H]+	227.131	30932474
DeepCCS	[M-H]-	223.54	30932474
DeepCCS	[M-2H]-	259.656	30932474
DeepCCS	[M+Na]+	235.946	30932474
AllCCS	[M+H]+	233.4	32859911
AllCCS	[M+H-H2O]+	231.9	32859911
AllCCS	[M+NH4]+	234.7	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	220.2	32859911
AllCCS	[M+Na-2H]-	224.1	32859911
AllCCS	[M+HCOO]-	228.5	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.	10.76 minutes	32390414
Predicted by Siyang on May 30, 2022	33.3167 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4281.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	903.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	364.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	410.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	833.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1432.4 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	1203.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3119.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	905.6 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	2827.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1188.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	668.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	702.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	697.1 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(1H-Indol-3-yl)ethyl]docosanamide	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4590.0	Standard polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	3924.9	Standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4361.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4129.3	Semi standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4015.3	Standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4184.1	Semi standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3885.6	Standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4164.0	Semi standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3968.9	Standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4364.9	Semi standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4205.0	Standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4388.5	Semi standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4057.8	Standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4584.5	Semi standard non polar	33892256
N-[2-(1H-Indol-3-yl)ethyl]docosanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4247.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0knc-4982000000-cce4fab63b052d5f7898	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 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 - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 10V, Positive-QTOF	splash10-0a59-0900300000-6241c15c1e1fd52e117e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 20V, Positive-QTOF	splash10-0a4l-0900000000-3029f69c64d4dbbf6ef2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 40V, Positive-QTOF	splash10-05nf-0910000000-14e6301673151119c011	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 10V, Negative-QTOF	splash10-001i-0101900000-0e4d2ce5acafa95af98e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 20V, Negative-QTOF	splash10-001i-1916700000-e0b59a9c82dde9898ed6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 40V, Negative-QTOF	splash10-0006-9512000000-400a7046c84d2974466b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 10V, Positive-QTOF	splash10-001i-0600900000-fab309e1439087ba91e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 20V, Positive-QTOF	splash10-0006-0900100000-dfcd72de5e775f4bc13b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 40V, Positive-QTOF	splash10-0006-2900000000-2a6b61b5bf9e62c01b1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 10V, Negative-QTOF	splash10-001i-0000900000-2f6f9482b7fa6d4c556e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 20V, Negative-QTOF	splash10-001i-0400900000-19ea976d660afa5d7343	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(1H-Indol-3-yl)ethyl]docosanamide 40V, Negative-QTOF	splash10-015c-4911200000-4acca507be36a871691b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018446

KNApSAcK ID

C00026912

Chemspider ID

8486510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10311044

PDB ID

Not Available

ChEBI ID

166545

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-[2-(1H-Indol-3-yl)ethyl]docosanamide (HMDB0038961)

MOL for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

3D MOL for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

3D SDF for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

3D-SDF for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

PDB for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

3D PDB for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

SMILES for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

INCHI for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

Structure for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

3D Structure for HMDB0038961 (N-[2-(1H-Indol-3-yl)ethyl]docosanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra