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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:19 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040816

Secondary Accession Numbers

HMDB40816

Metabolite Identification

Common Name

Nb-Stearoyltryptamine

Description

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

Structure

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


  Mrv0541 08271307382D          

 31 32  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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 30 31  1  0  0  0  0
M  END

HMDB0040816
     RDKit          3D
Nb-Stearoyltryptamine
 77 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 08271307382D          

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M  END
> <DATABASE_ID>
HMDB0040816

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31)

> <INCHI_KEY>
AIIVCXFBTONHDU-UHFFFAOYSA-N

> <FORMULA>
C28H46N2O

> <MOLECULAR_WEIGHT>
426.6776

> <EXACT_MASS>
426.361014104

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.573813124865765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
8.674349875

> <ALOGPS_LOGS>
-7.19

> <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>
133.45860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040816
     RDKit          3D
Nb-Stearoyltryptamine
 77 78  0  0  0  0  0  0  0  0999 V2000
  -10.1975    1.7681   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7026    0.3492   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861   -0.5033   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8620    0.0130    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658   -0.8102    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409   -0.2822    1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    1.1301    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    1.2179    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.3753    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.4345   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.4449    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.5221   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.8358   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.7967   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.0456   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0573   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.8751   -1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -0.3778   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    0.7071    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -1.1776    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.7415    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    0.5781    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.3239    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    0.6210   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    0.1923   -1.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231   -0.3721   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2684   -0.9423   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8338   -1.4660    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450   -1.4095    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943   -0.8293    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111   -0.3055    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2086    1.8253   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0921    2.1749   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9467    2.4262   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1514    0.0161   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4211    0.3521   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517   -0.5122   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8627   -1.5365   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6252   -0.1402    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422    1.0630    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -1.8765    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -0.8440   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.9589    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.2831    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005    1.8524    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    1.4641    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    2.2891    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687    0.9620   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.7167    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.6125    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.0295   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.4579   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.4863    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -0.0720    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -1.2436   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -0.9038   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    1.3061    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    1.4410   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.4449   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.8566   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.3651   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.0830   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.0089   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.4585   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -1.8999   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.9524   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -2.0955    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -1.5166    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.6392    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    0.8261    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    1.4111    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.1151   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    0.3249   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8632   -1.0191   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199   -1.9191    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -1.8150    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -0.7742    2.7487 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
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
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                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0040816
HETATM    1  C1  UNL     1     -10.197   1.768  -1.524  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.703   0.349  -1.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.486  -0.503  -0.951  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.862   0.013   0.320  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.666  -0.810   0.721  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.041  -0.282   1.990  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.569   1.130   1.839  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.546   1.218   0.749  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.364   0.375   1.071  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.282   0.435  -0.001  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.157  -0.445   0.475  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.988  -0.522  -0.457  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.388   0.836  -0.701  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.793   0.797  -1.616  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.926  -0.046  -1.066  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.079  -0.057  -2.011  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.194  -0.875  -1.454  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.757  -0.378  -0.187  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.404   0.707   0.337  1.00  0.00           O  
HETATM   20  N1  UNL     1       5.740  -1.178   0.449  1.00  0.00           N  
HETATM   21  C19 UNL     1       6.325  -0.741   1.679  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.043   0.578   1.441  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.090   0.324   0.424  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.100   0.621  -0.916  1.00  0.00           C  
HETATM   25  N2  UNL     1       9.279   0.192  -1.464  1.00  0.00           N  
HETATM   26  C23 UNL     1      10.023  -0.372  -0.506  1.00  0.00           C  
HETATM   27  C24 UNL     1      11.268  -0.942  -0.546  1.00  0.00           C  
HETATM   28  C25 UNL     1      11.834  -1.466   0.623  1.00  0.00           C  
HETATM   29  C26 UNL     1      11.145  -1.410   1.806  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.894  -0.829   1.810  1.00  0.00           C  
HETATM   31  C28 UNL     1       9.311  -0.306   0.678  1.00  0.00           C  
HETATM   32  H1  UNL     1      -9.209   1.825  -1.975  1.00  0.00           H  
HETATM   33  H2  UNL     1     -10.092   2.175  -0.476  1.00  0.00           H  
HETATM   34  H3  UNL     1     -10.947   2.426  -2.012  1.00  0.00           H  
HETATM   35  H4  UNL     1     -11.151   0.016  -2.267  1.00  0.00           H  
HETATM   36  H5  UNL     1     -11.421   0.352  -0.493  1.00  0.00           H  
HETATM   37  H6  UNL     1      -8.752  -0.512  -1.782  1.00  0.00           H  
HETATM   38  H7  UNL     1      -9.863  -1.537  -0.832  1.00  0.00           H  
HETATM   39  H8  UNL     1      -9.625  -0.140   1.138  1.00  0.00           H  
HETATM   40  H9  UNL     1      -8.542   1.063   0.232  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.949  -1.876   0.926  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.890  -0.844  -0.049  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.230  -0.959   2.286  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.781  -0.283   2.831  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.400   1.852   1.714  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.046   1.464   2.780  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.207   2.289   0.632  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.969   0.962  -0.253  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.653  -0.717   1.107  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.976   0.612   2.062  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.717  -0.030  -0.916  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.928   1.458  -0.167  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.492  -1.486   0.673  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.758  -0.072   1.458  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.271  -1.244  -0.002  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.307  -0.904  -1.471  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.064   1.306   0.253  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.176   1.441  -1.208  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.553   0.445  -2.632  1.00  0.00           H  
HETATM   60  H29 UNL     1       1.157   1.857  -1.713  1.00  0.00           H  
HETATM   61  H30 UNL     1       2.205   0.365  -0.083  1.00  0.00           H  
HETATM   62  H31 UNL     1       1.538  -1.083  -0.876  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.373   1.009  -2.185  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.829  -0.458  -3.010  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.795  -1.900  -1.257  1.00  0.00           H  
HETATM   66  H35 UNL     1       4.993  -0.952  -2.229  1.00  0.00           H  
HETATM   67  H36 UNL     1       6.057  -2.095   0.052  1.00  0.00           H  
HETATM   68  H37 UNL     1       7.030  -1.517   2.040  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.575  -0.639   2.500  1.00  0.00           H  
HETATM   70  H39 UNL     1       7.586   0.826   2.409  1.00  0.00           H  
HETATM   71  H40 UNL     1       6.400   1.411   1.190  1.00  0.00           H  
HETATM   72  H41 UNL     1       7.301   1.115  -1.452  1.00  0.00           H  
HETATM   73  H42 UNL     1       9.482   0.325  -2.475  1.00  0.00           H  
HETATM   74  H43 UNL     1      11.863  -1.019  -1.443  1.00  0.00           H  
HETATM   75  H44 UNL     1      12.820  -1.919   0.604  1.00  0.00           H  
HETATM   76  H45 UNL     1      11.577  -1.815   2.727  1.00  0.00           H  
HETATM   77  H46 UNL     1       9.325  -0.774   2.749  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   19   20
CONECT   20   21   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   24   31
CONECT   24   25   72
CONECT   25   26   73
CONECT   26   27   27   31
CONECT   27   28   74
CONECT   28   29   29   75
CONECT   29   30   76
CONECT   30   31   31   77
END

HMDB0040816
     RDKit          3D
Nb-Stearoyltryptamine
 77 78  0  0  0  0  0  0  0  0999 V2000
  -10.1975    1.7681   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7026    0.3492   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861   -0.5033   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8620    0.0130    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658   -0.8102    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0409   -0.2822    1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    1.1301    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    1.2179    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    0.3753    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.4345   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.4449    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.5221   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.8358   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.7967   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.0456   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0573   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.8751   -1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -0.3778   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    0.7071    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -1.1776    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.7415    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    0.5781    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.3239    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    0.6210   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    0.1923   -1.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231   -0.3721   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2684   -0.9423   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8338   -1.4660    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450   -1.4095    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943   -0.8293    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111   -0.3055    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2086    1.8253   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0921    2.1749   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9467    2.4262   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1514    0.0161   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4211    0.3521   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517   -0.5122   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8627   -1.5365   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6252   -0.1402    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422    1.0630    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9486   -1.8765    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -0.8440   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -0.9589    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -0.2831    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4005    1.8524    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    1.4641    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    2.2891    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687    0.9620   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -0.7167    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.6125    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -0.0295   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.4579   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.4863    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -0.0720    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -1.2436   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -0.9038   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    1.3061    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    1.4410   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.4449   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.8566   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.3651   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.0830   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.0089   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.4585   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -1.8999   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.9524   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -2.0955    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   -1.5166    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.6392    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    0.8261    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    1.4111    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    1.1151   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816    0.3249   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8632   -1.0191   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199   -1.9191    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -1.8150    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -0.7742    2.7487 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₈H₄₆N₂O

Average Molecular Weight

426.6776

Monoisotopic Molecular Weight

426.361014104

IUPAC Name

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

Traditional Name

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

CAS Registry Number

21469-14-7

SMILES

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

InChI Identifier

InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31)

InChI Key

AIIVCXFBTONHDU-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: HMDB0040816)

Cellular substructure

Membrane (HMDB: HMDB0040816)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040816)

Source

Exogenous

Food

Food (HMDB: HMDB0040816)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040816)

Not Available

Nutrient (HMDB: HMDB0040816)

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	2.8e-05 g/L	ALOGPS
logP	8.38	ALOGPS
logP	8.67	ChemAxon
logS	-7.2	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	19	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	56.57 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]+	209.691	31661259
DarkChem	[M-H]-	209.038	31661259
DeepCCS	[M+H]+	210.87	30932474
DeepCCS	[M-H]-	207.997	30932474
DeepCCS	[M-2H]-	242.034	30932474
DeepCCS	[M+Na]+	218.617	30932474
AllCCS	[M+H]+	215.6	32859911
AllCCS	[M+H-H2O]+	213.8	32859911
AllCCS	[M+NH4]+	217.3	32859911
AllCCS	[M+Na]+	217.8	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	210.2	32859911
AllCCS	[M+HCOO]-	213.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Stearoyltryptamine	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4320.0	Standard polar	33892256
Nb-Stearoyltryptamine	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	3569.5	Standard non polar	33892256
Nb-Stearoyltryptamine	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	3919.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Stearoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3705.8	Semi standard non polar	33892256
Nb-Stearoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3643.8	Standard non polar	33892256
Nb-Stearoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3758.9	Semi standard non polar	33892256
Nb-Stearoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3515.2	Standard non polar	33892256
Nb-Stearoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3731.7	Semi standard non polar	33892256
Nb-Stearoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3622.9	Standard non polar	33892256
Nb-Stearoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3934.8	Semi standard non polar	33892256
Nb-Stearoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3839.9	Standard non polar	33892256
Nb-Stearoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3958.4	Semi standard non polar	33892256
Nb-Stearoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3712.7	Standard non polar	33892256
Nb-Stearoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4142.9	Semi standard non polar	33892256
Nb-Stearoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3936.3	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-Stearoyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05my-4982000000-eb858f83d1a8e71bb1f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Stearoyltryptamine 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 - Nb-Stearoyltryptamine 10V, Positive-QTOF	splash10-01t9-0850900000-c6187448359961bcc1e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 20V, Positive-QTOF	splash10-01ox-0920000000-f52f2007baeb9737bb45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 40V, Positive-QTOF	splash10-0006-1910000000-c5135b1a36b9562e0ee0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 10V, Negative-QTOF	splash10-004i-0110900000-591b10061d69f2024315	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 20V, Negative-QTOF	splash10-0560-1960600000-d60ba86f22e4eaed3f8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 40V, Negative-QTOF	splash10-0006-9740000000-871c42b70223c4374e40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 10V, Positive-QTOF	splash10-004i-0500900000-d104bc0f29bc96799a53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 20V, Positive-QTOF	splash10-0006-0900100000-bb69fd5a5fbaf9a9e474	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-3249c87e11d33398b474	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 10V, Negative-QTOF	splash10-004i-0000900000-54c09025a549a8ce3508	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 20V, Negative-QTOF	splash10-004i-0400900000-c326daed31e8ca0a4c2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Stearoyltryptamine 40V, Negative-QTOF	splash10-014l-5921000000-2be991550f2c57d19390	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

FDB020632

KNApSAcK ID

C00026910

Chemspider ID

9971382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11796710

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-Stearoyltryptamine (HMDB0040816)

MOL for HMDB0040816 (Nb-Stearoyltryptamine)

3D MOL for HMDB0040816 (Nb-Stearoyltryptamine)

3D SDF for HMDB0040816 (Nb-Stearoyltryptamine)

3D-SDF for HMDB0040816 (Nb-Stearoyltryptamine)

PDB for HMDB0040816 (Nb-Stearoyltryptamine)

3D PDB for HMDB0040816 (Nb-Stearoyltryptamine)

SMILES for HMDB0040816 (Nb-Stearoyltryptamine)

INCHI for HMDB0040816 (Nb-Stearoyltryptamine)

Structure for HMDB0040816 (Nb-Stearoyltryptamine)

3D Structure for HMDB0040816 (Nb-Stearoyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra