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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:32 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040820

Secondary Accession Numbers

HMDB40820

Metabolite Identification

Common Name

Nb-Pentacosanoyltryptamine

Description

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

Structure

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


  Mrv0541 08271307382D          

 38 39  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
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   -7.8429   -1.9166    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
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0040820
     RDKit          3D
Nb-Pentacosanoyltryptamine
 98 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 08271307382D          

 38 39  0  0  0  0            999 V2000
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   -4.8062    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040820

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35(38)36-30-29-32-31-37-34-27-25-24-26-33(32)34/h24-27,31,37H,2-23,28-30H2,1H3,(H,36,38)

> <INCHI_KEY>
CMFSUURRQYFHDN-UHFFFAOYSA-N

> <FORMULA>
C35H60N2O

> <MOLECULAR_WEIGHT>
524.8637

> <EXACT_MASS>
524.470564552

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
71.59478089596672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
11.78633053

> <ALOGPS_LOGS>
-7.65

> <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>
165.6656

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040820
     RDKit          3D
Nb-Pentacosanoyltryptamine
 98 99  0  0  0  0  0  0  0  0999 V2000
    9.5623   -3.4121   -3.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219   -2.9402   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -1.5117   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3058    1.6908    0.1558 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
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                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0040820
HETATM    1  C1  UNL     1       9.562  -3.412  -3.266  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.122  -2.940  -3.313  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.024  -1.512  -2.756  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.522  -1.573  -1.328  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.505  -0.250  -0.640  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.127   0.385  -0.552  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.306   1.691   0.156  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.074   2.496   0.356  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.991   1.838   1.160  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.493   1.496   2.524  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.477   0.857   3.432  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.290   1.775   3.674  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.278   1.179   4.602  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.624  -0.068   4.259  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.831  -0.210   3.044  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.327   0.677   2.820  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.090   2.106   2.454  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.569   2.214   1.106  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.248   1.710  -0.005  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.456   2.365  -0.485  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.555   2.618   0.452  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.780   3.226  -0.250  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.363   2.364  -1.305  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.866   1.023  -0.815  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.437   0.270  -1.957  1.00  0.00           C  
HETATM   26  O1  UNL     1      -5.402   0.798  -3.114  1.00  0.00           O  
HETATM   27  N1  UNL     1      -6.009  -1.002  -1.771  1.00  0.00           N  
HETATM   28  C26 UNL     1      -6.555  -1.714  -2.901  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.107  -3.036  -2.475  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.211  -2.863  -1.490  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.157  -3.043  -0.131  1.00  0.00           C  
HETATM   32  N2  UNL     1      -9.375  -2.796   0.412  1.00  0.00           N  
HETATM   33  C30 UNL     1     -10.220  -2.457  -0.586  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.568  -2.122  -0.550  1.00  0.00           C  
HETATM   35  C32 UNL     1     -12.209  -1.818  -1.754  1.00  0.00           C  
HETATM   36  C33 UNL     1     -11.520  -1.851  -2.934  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.171  -2.191  -2.926  1.00  0.00           C  
HETATM   38  C35 UNL     1      -9.506  -2.497  -1.762  1.00  0.00           C  
HETATM   39  H1  UNL     1       9.793  -3.994  -2.358  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.832  -4.054  -4.139  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.233  -2.502  -3.235  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.521  -3.646  -2.695  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.766  -2.984  -4.350  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.986  -1.203  -2.855  1.00  0.00           H  
HETATM   45  H7  UNL     1       8.659  -0.886  -3.394  1.00  0.00           H  
HETATM   46  H8  UNL     1       8.030  -2.366  -0.748  1.00  0.00           H  
HETATM   47  H9  UNL     1       9.612  -1.867  -1.399  1.00  0.00           H  
HETATM   48  H10 UNL     1       8.950  -0.387   0.367  1.00  0.00           H  
HETATM   49  H11 UNL     1       9.222   0.435  -1.181  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.642   0.455  -1.534  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.506  -0.308   0.071  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.044   2.328  -0.383  1.00  0.00           H  
HETATM   53  H15 UNL     1       7.777   1.465   1.143  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.658   2.893  -0.595  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.379   3.414   0.938  1.00  0.00           H  
HETATM   56  H18 UNL     1       4.169   2.578   1.247  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.539   0.958   0.642  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.927   2.384   3.050  1.00  0.00           H  
HETATM   59  H21 UNL     1       6.357   0.781   2.450  1.00  0.00           H  
HETATM   60  H22 UNL     1       4.173  -0.106   2.986  1.00  0.00           H  
HETATM   61  H23 UNL     1       4.981   0.630   4.393  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.756   2.631   4.291  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.910   2.278   2.799  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.564   1.964   4.922  1.00  0.00           H  
HETATM   65  H27 UNL     1       2.899   1.008   5.594  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.396  -0.944   4.215  1.00  0.00           H  
HETATM   67  H29 UNL     1       1.034  -0.432   5.185  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.510  -0.236   2.116  1.00  0.00           H  
HETATM   69  H31 UNL     1       0.390  -1.281   2.964  1.00  0.00           H  
HETATM   70  H32 UNL     1      -1.012   0.236   2.057  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.946   0.663   3.765  1.00  0.00           H  
HETATM   72  H34 UNL     1      -1.054   2.623   2.565  1.00  0.00           H  
HETATM   73  H35 UNL     1       0.586   2.661   3.148  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.498   1.554   1.182  1.00  0.00           H  
HETATM   75  H37 UNL     1       1.005   3.225   0.933  1.00  0.00           H  
HETATM   76  H38 UNL     1       0.453   1.607  -0.930  1.00  0.00           H  
HETATM   77  H39 UNL     1      -0.480   0.600   0.160  1.00  0.00           H  
HETATM   78  H40 UNL     1      -1.883   1.673  -1.307  1.00  0.00           H  
HETATM   79  H41 UNL     1      -1.217   3.345  -1.018  1.00  0.00           H  
HETATM   80  H42 UNL     1      -2.281   3.497   1.144  1.00  0.00           H  
HETATM   81  H43 UNL     1      -2.838   1.795   1.101  1.00  0.00           H  
HETATM   82  H44 UNL     1      -4.557   3.325   0.561  1.00  0.00           H  
HETATM   83  H45 UNL     1      -3.564   4.227  -0.618  1.00  0.00           H  
HETATM   84  H46 UNL     1      -5.252   2.889  -1.715  1.00  0.00           H  
HETATM   85  H47 UNL     1      -3.685   2.236  -2.194  1.00  0.00           H  
HETATM   86  H48 UNL     1      -4.071   0.412  -0.346  1.00  0.00           H  
HETATM   87  H49 UNL     1      -5.668   1.196  -0.067  1.00  0.00           H  
HETATM   88  H50 UNL     1      -6.036  -1.425  -0.830  1.00  0.00           H  
HETATM   89  H51 UNL     1      -5.765  -1.817  -3.688  1.00  0.00           H  
HETATM   90  H52 UNL     1      -7.342  -1.035  -3.334  1.00  0.00           H  
HETATM   91  H53 UNL     1      -6.288  -3.601  -1.952  1.00  0.00           H  
HETATM   92  H54 UNL     1      -7.532  -3.601  -3.326  1.00  0.00           H  
HETATM   93  H55 UNL     1      -7.277  -3.337   0.416  1.00  0.00           H  
HETATM   94  H56 UNL     1      -9.615  -2.855   1.420  1.00  0.00           H  
HETATM   95  H57 UNL     1     -12.109  -2.098   0.385  1.00  0.00           H  
HETATM   96  H58 UNL     1     -13.274  -1.559  -1.703  1.00  0.00           H  
HETATM   97  H59 UNL     1     -12.050  -1.610  -3.846  1.00  0.00           H  
HETATM   98  H60 UNL     1      -9.626  -2.215  -3.857  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   74   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   26   27
CONECT   27   28   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   31   38
CONECT   31   32   93
CONECT   32   33   94
CONECT   33   34   34   38
CONECT   34   35   95
CONECT   35   36   36   96
CONECT   36   37   97
CONECT   37   38   38   98
END

HMDB0040820
     RDKit          3D
Nb-Pentacosanoyltryptamine
 98 99  0  0  0  0  0  0  0  0999 V2000
    9.5623   -3.4121   -3.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219   -2.9402   -3.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -1.5117   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -1.5729   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -0.2497   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    0.3850   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    1.6908    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.4959    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.8379    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    1.4958    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.8565    3.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.7754    3.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.1789    4.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.0679    4.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.2104    3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    0.6767    2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    2.1064    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    2.2141    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    1.7102   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    2.3654   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    2.6175    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    3.2260   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    2.3639   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    1.0228   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.2701   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    0.7976   -3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -1.0019   -1.7712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -1.7136   -2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -3.0358   -2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2111   -2.8634   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574   -3.0430   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746   -2.7959    0.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2202   -2.4566   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5675   -2.1222   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2087   -1.8178   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5203   -1.8507   -2.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1709   -2.1911   -2.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055   -2.4967   -1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7925   -3.9940   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322   -4.0542   -4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -2.5016   -3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.6458   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -2.9844   -4.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861   -1.2034   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588   -0.8859   -3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296   -2.3657   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6847    2.2357   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.4124   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    1.1960   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360   -1.4248   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -1.8174   -3.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0498   -1.6102   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6263   -2.2147   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Pentacosanoyltryptamine	ChEMBL, HMDB
N-[2-(1H-indol-3-yl)Ethyl]pentacosanimidate	Generator

Chemical Formula

C₃₅H₆₀N₂O

Average Molecular Weight

524.8637

Monoisotopic Molecular Weight

524.470564552

IUPAC Name

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

Traditional Name

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

CAS Registry Number

152766-95-5

SMILES

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

InChI Identifier

InChI=1S/C35H60N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35(38)36-30-29-32-31-37-34-27-25-24-26-33(32)34/h24-27,31,37H,2-23,28-30H2,1H3,(H,36,38)

InChI Key

CMFSUURRQYFHDN-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

Cell membrane (HMDB: HMDB0040820)

Cellular substructure

Membrane (HMDB: HMDB0040820)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040820)

Source

Exogenous

Food

Food (HMDB: HMDB0040820)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040820)

Not Available

Nutrient (HMDB: HMDB0040820)

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	1.2e-05 g/L	ALOGPS
logP	9.71	ALOGPS
logP	11.79	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	26	ChemAxon
Refractivity	165.67 m³·mol⁻¹	ChemAxon
Polarizability	71.59 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]+	235.647	31661259
DarkChem	[M-H]-	234.605	31661259
DeepCCS	[M+H]+	237.735	30932474
DeepCCS	[M-H]-	233.715	30932474
DeepCCS	[M-2H]-	270.26	30932474
DeepCCS	[M+Na]+	246.55	30932474
AllCCS	[M+H]+	246.2	32859911
AllCCS	[M+H-H2O]+	245.0	32859911
AllCCS	[M+NH4]+	247.3	32859911
AllCCS	[M+Na]+	247.6	32859911
AllCCS	[M-H]-	229.8	32859911
AllCCS	[M+Na-2H]-	234.4	32859911
AllCCS	[M+HCOO]-	239.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Pentacosanoyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4747.6	Standard polar	33892256
Nb-Pentacosanoyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4164.9	Standard non polar	33892256
Nb-Pentacosanoyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4684.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Pentacosanoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4456.9	Semi standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4295.5	Standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4497.4	Semi standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4153.1	Standard non polar	33892256
Nb-Pentacosanoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4491.7	Semi standard non polar	33892256
Nb-Pentacosanoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4224.8	Standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4687.1	Semi standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4465.5	Standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4714.0	Semi standard non polar	33892256
Nb-Pentacosanoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4318.3	Standard non polar	33892256
Nb-Pentacosanoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4914.0	Semi standard non polar	33892256
Nb-Pentacosanoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4481.9	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-Pentacosanoyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4964000000-9a55f916ed7cbb1e300b	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-Pentacosanoyltryptamine 10V, Positive-QTOF	splash10-01t9-0905080000-9826b3d0faca5040e3c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 20V, Positive-QTOF	splash10-01ox-0903000000-806875adabe6492c98c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 40V, Positive-QTOF	splash10-0006-0902000000-653036213bc38d784d10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 10V, Negative-QTOF	splash10-00di-0101090000-f3f049b6faefa272a917	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 20V, Negative-QTOF	splash10-05ai-1906050000-49615fa6b9a732798d4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 40V, Negative-QTOF	splash10-0006-9704000000-3d537087b24e64392545	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 10V, Positive-QTOF	splash10-004i-0600090000-1cbb8afad856e5c50c7f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 20V, Positive-QTOF	splash10-0006-0900000000-92d2978b1d27e12c8564	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-aa41bec7f01b7217bf3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 10V, Negative-QTOF	splash10-00di-0000090000-6caed5da6b365b189ed2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 20V, Negative-QTOF	splash10-00di-0401090000-e66459c6ff99087973dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Pentacosanoyltryptamine 40V, Negative-QTOF	splash10-014l-5910100000-9b897cb837df0c87c4d0	2021-09-24	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

FDB020636

KNApSAcK ID

C00026915

Chemspider ID

8967501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10792189

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

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

Showing metabocard for Nb-Pentacosanoyltryptamine (HMDB0040820)

MOL for HMDB0040820 (Nb-Pentacosanoyltryptamine)

3D MOL for HMDB0040820 (Nb-Pentacosanoyltryptamine)

3D SDF for HMDB0040820 (Nb-Pentacosanoyltryptamine)

3D-SDF for HMDB0040820 (Nb-Pentacosanoyltryptamine)

PDB for HMDB0040820 (Nb-Pentacosanoyltryptamine)

3D PDB for HMDB0040820 (Nb-Pentacosanoyltryptamine)

SMILES for HMDB0040820 (Nb-Pentacosanoyltryptamine)

INCHI for HMDB0040820 (Nb-Pentacosanoyltryptamine)

Structure for HMDB0040820 (Nb-Pentacosanoyltryptamine)

3D Structure for HMDB0040820 (Nb-Pentacosanoyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra