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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:36 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040821

Secondary Accession Numbers

HMDB40821

Metabolite Identification

Common Name

Nb-Hexacosanoyltryptamine

Description

Nb-Hexacosanoyltryptamine 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. Nb-Hexacosanoyltryptamine has been detected, but not quantified in, alcoholic beverages and fruits. This could make NB-hexacosanoyltryptamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nb-Hexacosanoyltryptamine.

Structure

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


  Mrv0541 08271307382D          

 39 40  0  0  0  0            999 V2000
   -4.8062   -0.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7033   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8429   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0040821
     RDKit          3D
Nb-Hexacosanoyltryptamine
101102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 08271307382D          

 39 40  0  0  0  0            999 V2000
   -4.8062   -0.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
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  6 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040821

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39)

> <INCHI_KEY>
RBGZJJPNEDSXQH-UHFFFAOYSA-N

> <FORMULA>
C36H62N2O

> <MOLECULAR_WEIGHT>
538.8903

> <EXACT_MASS>
538.486214616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76980932393181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
12.230899195000001

> <ALOGPS_LOGS>
-7.68

> <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>
-0.24510895450683934

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
170.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040821
     RDKit          3D
Nb-Hexacosanoyltryptamine
101102  0  0  0  0  0  0  0  0999 V2000
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   -8.3131    1.3307   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  N   UNK     0      -8.972  -0.956   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -10.305  -1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.639  -0.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.973  -1.726   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.379  -1.100   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -15.410  -2.244   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -13.134  -3.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.103  -4.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.579  -5.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.085  -6.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.116  -5.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.640  -3.578   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.638  -3.266   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.638  -1.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.304  -0.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.971  -1.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.637  -0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.303  -1.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.970  -0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.364  -1.726   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.698  -0.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.031  -1.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.365  -0.956   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.699  -1.726   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.032  -0.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.033   0.584   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.699   1.354   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.365   0.584   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.032   1.354   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.698   0.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.364   1.354   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.969   0.584   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.303   1.354   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.637   0.584   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.971   1.354   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.304   0.584   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.638   1.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.972   0.584   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.305   1.354   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6    7   11                                                  
CONECT   13   14                                                            
CONECT   14    1   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   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0040821
HETATM    1  C1  UNL     1     -10.468   5.088   0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.863   4.812  -1.161  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.777   3.764  -1.163  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.317   2.459  -0.691  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.313   1.331  -0.667  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.715   1.043  -1.993  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.756  -0.121  -1.913  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.641   0.181  -0.977  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.671  -1.023  -0.837  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.109  -1.368  -2.155  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.080  -2.424  -2.167  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.442  -3.749  -1.667  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.768  -4.004  -0.257  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.532  -3.597   0.582  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.789  -3.822   2.026  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.708  -3.575   2.994  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.073  -2.262   3.136  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.326  -1.663   2.015  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.815  -2.524   1.512  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.836  -2.783   2.586  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.975  -3.658   2.118  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.741  -3.107   0.976  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.336  -1.778   1.312  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.249  -1.921   2.500  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.876  -0.592   2.818  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.744  -0.161   1.708  1.00  0.00           C  
HETATM   27  O1  UNL     1       6.956  -0.907   0.720  1.00  0.00           O  
HETATM   28  N1  UNL     1       7.353   1.143   1.778  1.00  0.00           N  
HETATM   29  C27 UNL     1       8.199   1.567   0.705  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.530   1.654  -0.635  1.00  0.00           C  
HETATM   31  C29 UNL     1       8.540   2.101  -1.641  1.00  0.00           C  
HETATM   32  C30 UNL     1       9.193   1.323  -2.592  1.00  0.00           C  
HETATM   33  N2  UNL     1      10.032   2.117  -3.295  1.00  0.00           N  
HETATM   34  C31 UNL     1       9.955   3.390  -2.844  1.00  0.00           C  
HETATM   35  C32 UNL     1      10.597   4.551  -3.223  1.00  0.00           C  
HETATM   36  C33 UNL     1      10.260   5.694  -2.519  1.00  0.00           C  
HETATM   37  C34 UNL     1       9.345   5.707  -1.498  1.00  0.00           C  
HETATM   38  C35 UNL     1       8.728   4.542  -1.149  1.00  0.00           C  
HETATM   39  C36 UNL     1       9.026   3.377  -1.814  1.00  0.00           C  
HETATM   40  H1  UNL     1      -9.888   5.840   0.766  1.00  0.00           H  
HETATM   41  H2  UNL     1     -10.744   4.211   0.768  1.00  0.00           H  
HETATM   42  H3  UNL     1     -11.452   5.610  -0.026  1.00  0.00           H  
HETATM   43  H4  UNL     1      -9.538   5.780  -1.596  1.00  0.00           H  
HETATM   44  H5  UNL     1     -10.713   4.478  -1.824  1.00  0.00           H  
HETATM   45  H6  UNL     1      -8.409   3.716  -2.228  1.00  0.00           H  
HETATM   46  H7  UNL     1      -7.947   4.150  -0.549  1.00  0.00           H  
HETATM   47  H8  UNL     1     -10.219   2.214  -1.290  1.00  0.00           H  
HETATM   48  H9  UNL     1      -9.650   2.571   0.363  1.00  0.00           H  
HETATM   49  H10 UNL     1      -7.579   1.509   0.138  1.00  0.00           H  
HETATM   50  H11 UNL     1      -8.890   0.407  -0.356  1.00  0.00           H  
HETATM   51  H12 UNL     1      -8.505   0.725  -2.730  1.00  0.00           H  
HETATM   52  H13 UNL     1      -7.228   1.910  -2.473  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.259  -1.087  -1.728  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.268  -0.269  -2.936  1.00  0.00           H  
HETATM   55  H16 UNL     1      -5.962   0.372   0.060  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.020   1.001  -1.394  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.338  -1.823  -0.434  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.894  -0.697  -0.134  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.989  -1.750  -2.803  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.771  -0.439  -2.713  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.222  -2.051  -1.498  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.603  -2.493  -3.212  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.291  -4.204  -2.323  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.570  -4.454  -1.925  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.653  -3.654   0.198  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.804  -5.168  -0.177  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.666  -4.145   0.208  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.406  -2.512   0.411  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.734  -3.304   2.368  1.00  0.00           H  
HETATM   70  H31 UNL     1      -3.044  -4.933   2.117  1.00  0.00           H  
HETATM   71  H32 UNL     1      -0.949  -4.422   2.941  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.174  -3.798   4.025  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.446  -2.215   4.088  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.905  -1.520   3.392  1.00  0.00           H  
HETATM   75  H36 UNL     1       0.248  -0.776   2.502  1.00  0.00           H  
HETATM   76  H37 UNL     1      -0.844  -1.196   1.204  1.00  0.00           H  
HETATM   77  H38 UNL     1       1.330  -1.927   0.731  1.00  0.00           H  
HETATM   78  H39 UNL     1       0.473  -3.453   1.028  1.00  0.00           H  
HETATM   79  H40 UNL     1       2.217  -1.842   3.032  1.00  0.00           H  
HETATM   80  H41 UNL     1       1.376  -3.329   3.463  1.00  0.00           H  
HETATM   81  H42 UNL     1       3.631  -3.898   2.973  1.00  0.00           H  
HETATM   82  H43 UNL     1       2.483  -4.646   1.825  1.00  0.00           H  
HETATM   83  H44 UNL     1       4.604  -3.799   0.772  1.00  0.00           H  
HETATM   84  H45 UNL     1       3.160  -3.069   0.028  1.00  0.00           H  
HETATM   85  H46 UNL     1       3.507  -1.085   1.660  1.00  0.00           H  
HETATM   86  H47 UNL     1       4.799  -1.319   0.426  1.00  0.00           H  
HETATM   87  H48 UNL     1       4.702  -2.273   3.403  1.00  0.00           H  
HETATM   88  H49 UNL     1       6.027  -2.698   2.309  1.00  0.00           H  
HETATM   89  H50 UNL     1       5.089   0.197   2.941  1.00  0.00           H  
HETATM   90  H51 UNL     1       6.411  -0.648   3.791  1.00  0.00           H  
HETATM   91  H52 UNL     1       7.147   1.721   2.615  1.00  0.00           H  
HETATM   92  H53 UNL     1       9.063   0.853   0.615  1.00  0.00           H  
HETATM   93  H54 UNL     1       8.570   2.590   0.943  1.00  0.00           H  
HETATM   94  H55 UNL     1       7.140   0.677  -0.923  1.00  0.00           H  
HETATM   95  H56 UNL     1       6.732   2.445  -0.623  1.00  0.00           H  
HETATM   96  H57 UNL     1       9.065   0.266  -2.754  1.00  0.00           H  
HETATM   97  H58 UNL     1      10.671   1.825  -4.091  1.00  0.00           H  
HETATM   98  H59 UNL     1      11.321   4.535  -4.031  1.00  0.00           H  
HETATM   99  H60 UNL     1      10.775   6.604  -2.831  1.00  0.00           H  
HETATM  100  H61 UNL     1       9.104   6.638  -0.962  1.00  0.00           H  
HETATM  101  H62 UNL     1       7.993   4.530  -0.339  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   27   28
CONECT   28   29   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   32   39
CONECT   32   33   96
CONECT   33   34   97
CONECT   34   35   35   39
CONECT   35   36   98
CONECT   36   37   37   99
CONECT   37   38  100
CONECT   38   39   39  101
END

HMDB0040821
     RDKit          3D
Nb-Hexacosanoyltryptamine
101102  0  0  0  0  0  0  0  0999 V2000
  -10.4682    5.0882    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8626    4.8120   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774    3.7637   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3174    2.4588   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3131    1.3307   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152    1.0427   -1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -0.1212   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    0.1812   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -1.0227   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -1.3682   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -2.4244   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -3.7486   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.0038   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -3.5967    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -3.8219    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -3.5752    2.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -2.2622    3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.6632    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.5239    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -2.7831    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -3.6581    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -3.1072    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.7780    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.9215    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764   -0.5924    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -0.1609    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564   -0.9074    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    1.1434    1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    1.5672    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296    1.6543   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.1007   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    1.3231   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0318    2.1165   -3.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9550    3.3900   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972    4.5511   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597    5.6938   -2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    5.7074   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.5424   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0256    3.3773   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8880    5.8404    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7440    4.2106    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4523    5.6104   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5377    5.7802   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7126    4.4778   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088    3.7159   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470    4.1497   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2189    2.2142   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6503    2.5714    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792    1.5093    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8895    0.4068   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5050    0.7248   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2279    1.9102   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595   -1.0870   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2681   -0.2695   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    0.3725    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205    1.0005   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.8232   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6532   -3.6541    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6661   -4.1446    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.5121    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -3.3043    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -4.9330    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -4.4216    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -3.7978    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -2.2148    4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.5203    3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -0.7758    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.1961    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.9270    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -3.4527    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.8423    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -3.3287    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -3.8980    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -4.6455    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -3.7992    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -3.0687    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -1.0853    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.3186    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -2.2725    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -2.6978    2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    0.1972    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.6481    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    1.7210    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    0.8530    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704    2.5900    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396    0.6768   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.4455   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651    0.2662   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    1.8252   -4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    4.5351   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752    6.6042   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044    6.6379   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934    4.5303   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 38101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Cerotoyltryptamine	ChEMBL, HMDB
NB-Cerotoyltryptamine	HMDB
N-[2-(1H-indol-3-yl)Ethyl]hexacosanimidate	Generator

Chemical Formula

C₃₆H₆₂N₂O

Average Molecular Weight

538.8903

Monoisotopic Molecular Weight

538.486214616

IUPAC Name

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

Traditional Name

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

CAS Registry Number

152766-96-6

SMILES

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

InChI Identifier

InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39)

InChI Key

RBGZJJPNEDSXQH-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: HMDB0040821)

Membrane (HMDB: HMDB0040821)
Cell membrane (HMDB: HMDB0040821)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040821)

Source

Exogenous

Food

Food (HMDB: HMDB0040821)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040821)

Not Available

Nutrient (HMDB: HMDB0040821)

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
Water Solubility	1.1e-05 g/L	ALOGPS
logP	9.81	ALOGPS
logP	12.23	ChemAxon
logS	-7.7	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	27	ChemAxon
Refractivity	170.27 m³·mol⁻¹	ChemAxon
Polarizability	73.77 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]+	239.99	31661259
DarkChem	[M-H]-	238.192	31661259
DeepCCS	[M+H]+	240.877	30932474
DeepCCS	[M-H]-	236.857	30932474
DeepCCS	[M-2H]-	273.401	30932474
DeepCCS	[M+Na]+	249.692	30932474
AllCCS	[M+H]+	250.3	32859911
AllCCS	[M+H-H2O]+	249.2	32859911
AllCCS	[M+NH4]+	251.4	32859911
AllCCS	[M+Na]+	251.6	32859911
AllCCS	[M-H]-	233.0	32859911
AllCCS	[M+Na-2H]-	237.8	32859911
AllCCS	[M+HCOO]-	243.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Hexacosanoyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4796.9	Standard polar	33892256
Nb-Hexacosanoyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4224.2	Standard non polar	33892256
Nb-Hexacosanoyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4787.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Hexacosanoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4566.7	Semi standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4389.2	Standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4595.9	Semi standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4242.7	Standard non polar	33892256
Nb-Hexacosanoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4601.6	Semi standard non polar	33892256
Nb-Hexacosanoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4308.9	Standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4791.1	Semi standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4551.7	Standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4822.0	Semi standard non polar	33892256
Nb-Hexacosanoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4404.1	Standard non polar	33892256
Nb-Hexacosanoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5024.0	Semi standard non polar	33892256
Nb-Hexacosanoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4560.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Hexacosanoyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-4962100000-d08cc87633791cb16d77	2017-09-01	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 - Nb-Hexacosanoyltryptamine 10V, Positive-QTOF	splash10-01p9-0805090000-e792402b1d965c642f11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 20V, Positive-QTOF	splash10-03dl-0903000000-0032a8b74351f624cc62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 40V, Positive-QTOF	splash10-01ox-1903000000-89b1b6c1eb19d0c7edca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 10V, Negative-QTOF	splash10-000i-0101090000-c728e2ebff2347522459	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 20V, Negative-QTOF	splash10-052u-1906050000-47d71d91b9ac038adec5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 40V, Negative-QTOF	splash10-0006-9703000000-9139880a5be80f8f5ba0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 10V, Positive-QTOF	splash10-000i-0600090000-f571678118d0c03d1848	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 20V, Positive-QTOF	splash10-0006-0900000000-e49f9d6550d37da1a4db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-bbbc985bab0306b19b84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 10V, Negative-QTOF	splash10-000i-0000090000-c28067bfd01c9a16b7c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 20V, Negative-QTOF	splash10-000i-0411090000-41673167332cc7b18f0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Hexacosanoyltryptamine 40V, Negative-QTOF	splash10-014l-5910110000-3876dc2dcf2960e20b1a	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

FDB020637

KNApSAcK ID

C00026916

Chemspider ID

8705860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10530465

PDB ID

Not Available

ChEBI ID

166546

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 Nb-Hexacosanoyltryptamine (HMDB0040821)

MOL for HMDB0040821 (Nb-Hexacosanoyltryptamine)

3D MOL for HMDB0040821 (Nb-Hexacosanoyltryptamine)

3D SDF for HMDB0040821 (Nb-Hexacosanoyltryptamine)

3D-SDF for HMDB0040821 (Nb-Hexacosanoyltryptamine)

PDB for HMDB0040821 (Nb-Hexacosanoyltryptamine)

3D PDB for HMDB0040821 (Nb-Hexacosanoyltryptamine)

SMILES for HMDB0040821 (Nb-Hexacosanoyltryptamine)

INCHI for HMDB0040821 (Nb-Hexacosanoyltryptamine)

Structure for HMDB0040821 (Nb-Hexacosanoyltryptamine)

3D Structure for HMDB0040821 (Nb-Hexacosanoyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra