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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:22 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040817

Secondary Accession Numbers

HMDB40817

Metabolite Identification

Common Name

Nb-Arachidoyltryptamine

Description

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

Structure

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


  Mrv0541 08271307382D          

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 32 33  1  0  0  0  0
M  END

HMDB0040817
     RDKit          3D
Nb-Arachidoyltryptamine
 83 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 08271307382D          

 33 34  0  0  0  0            999 V2000
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  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040817

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33)

> <INCHI_KEY>
PMYMGHIVWFOOOS-UHFFFAOYSA-N

> <FORMULA>
C30H50N2O

> <MOLECULAR_WEIGHT>
454.7308

> <EXACT_MASS>
454.392314232

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
60.836848067261116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
9.563487205

> <ALOGPS_LOGS>
-7.43

> <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>
142.66060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040817
     RDKit          3D
Nb-Arachidoyltryptamine
 83 84  0  0  0  0  0  0  0  0999 V2000
  -10.6407    1.8132    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6767    1.0526    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187   -0.4328    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552   -1.2811   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -1.1030    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4047   -1.4870    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -1.2596    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -2.1003    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -1.8019    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -2.6088    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.3399   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.9234   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.4159   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.0200   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    1.7096   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.0213   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.7526   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.7578   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    2.5016   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    1.7920   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.6446   -1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.4406   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    1.7999   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    0.5134   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.5734    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754    1.4814    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562    1.1339    2.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.0021    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5498   -0.7340    2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1180   -1.8722    2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -2.2883    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278   -1.5344    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4451   -0.3869    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8330    1.1512    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5739    1.9083    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2086    2.7892    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429    1.1771    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7101    1.3852   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1073   -0.5501    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9187   -0.6607    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433   -1.0316   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4434   -2.3458   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3493   -0.0452   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0682   -1.7141   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576   -2.6059    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -0.9752    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -1.4843    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053   -0.1770    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -3.1793    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8140   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -2.1441    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -0.7235    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -2.4243    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -3.6912    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.9986   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.6515   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.7420   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -0.2086   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -1.0477   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.4733    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.9804   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.5249   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.6950   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.7748   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.0415   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.1337   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    2.8192   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    1.3744   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    0.6940   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    2.1743    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    3.5155   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    2.6687    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211    3.3943   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    1.5982   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    2.5044   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -0.2146   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0876   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550    2.3667    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634    1.6795    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7312   -0.3814    3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669   -2.4280    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465   -3.2039    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400   -1.8797   -0.8346 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  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
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
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                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0040817
HETATM    1  C1  UNL     1     -10.641   1.813   1.304  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.677   1.053   0.386  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.019  -0.433   0.551  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.155  -1.281  -0.305  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.705  -1.103   0.021  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.405  -1.487   1.439  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.953  -1.260   1.749  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.081  -2.100   0.860  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.639  -1.802   1.269  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.719  -2.609   0.414  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.863  -2.340  -1.049  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.622  -0.923  -1.437  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.219  -0.416  -1.102  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.207   1.020  -1.562  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.090   1.710  -1.328  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.184   1.021  -2.092  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.479   1.753  -1.880  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.866   1.758  -0.430  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.181   2.502  -0.259  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.246   1.792  -0.980  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.039   0.645  -1.436  1.00  0.00           O  
HETATM   22  N1  UNL     1       6.517   2.441  -1.148  1.00  0.00           N  
HETATM   23  C21 UNL     1       7.597   1.800  -1.842  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.064   0.513  -1.261  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.581   0.573   0.113  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.375   1.481   1.104  1.00  0.00           C  
HETATM   27  N2  UNL     1       9.056   1.134   2.188  1.00  0.00           N  
HETATM   28  C25 UNL     1       9.715   0.002   1.929  1.00  0.00           C  
HETATM   29  C26 UNL     1      10.550  -0.734   2.759  1.00  0.00           C  
HETATM   30  C27 UNL     1      11.118  -1.872   2.282  1.00  0.00           C  
HETATM   31  C28 UNL     1      10.861  -2.288   0.977  1.00  0.00           C  
HETATM   32  C29 UNL     1      10.028  -1.534   0.181  1.00  0.00           C  
HETATM   33  C30 UNL     1       9.445  -0.387   0.637  1.00  0.00           C  
HETATM   34  H1  UNL     1     -10.833   1.151   2.170  1.00  0.00           H  
HETATM   35  H2  UNL     1     -11.574   1.908   0.744  1.00  0.00           H  
HETATM   36  H3  UNL     1     -10.209   2.789   1.608  1.00  0.00           H  
HETATM   37  H4  UNL     1      -8.643   1.177   0.829  1.00  0.00           H  
HETATM   38  H5  UNL     1      -9.710   1.385  -0.648  1.00  0.00           H  
HETATM   39  H6  UNL     1     -11.107  -0.550   0.307  1.00  0.00           H  
HETATM   40  H7  UNL     1      -9.919  -0.661   1.624  1.00  0.00           H  
HETATM   41  H8  UNL     1      -9.343  -1.032  -1.376  1.00  0.00           H  
HETATM   42  H9  UNL     1      -9.443  -2.346  -0.149  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.349  -0.045  -0.127  1.00  0.00           H  
HETATM   44  H11 UNL     1      -7.068  -1.714  -0.671  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.558  -2.606   1.571  1.00  0.00           H  
HETATM   46  H13 UNL     1      -8.065  -0.975   2.174  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.775  -1.484   2.829  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.705  -0.177   1.589  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.229  -3.179   0.962  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.237  -1.814  -0.200  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.535  -2.144   2.319  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.429  -0.724   1.256  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.670  -2.424   0.730  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.001  -3.691   0.581  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.118  -2.999  -1.571  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.865  -2.652  -1.433  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.731  -0.742  -2.530  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.305  -0.209  -0.939  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.450  -1.048  -1.575  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.150  -0.473   0.013  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.486   0.980  -2.654  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.037   1.525  -0.989  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.257   1.695  -0.219  1.00  0.00           H  
HETATM   64  H31 UNL     1      -0.035   2.775  -1.680  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.247  -0.042  -1.777  1.00  0.00           H  
HETATM   66  H33 UNL     1       0.933   1.134  -3.172  1.00  0.00           H  
HETATM   67  H34 UNL     1       2.264   2.819  -2.222  1.00  0.00           H  
HETATM   68  H35 UNL     1       3.248   1.374  -2.549  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.029   0.694  -0.105  1.00  0.00           H  
HETATM   70  H37 UNL     1       2.111   2.174   0.250  1.00  0.00           H  
HETATM   71  H38 UNL     1       4.100   3.515  -0.746  1.00  0.00           H  
HETATM   72  H39 UNL     1       4.421   2.669   0.814  1.00  0.00           H  
HETATM   73  H40 UNL     1       6.621   3.394  -0.753  1.00  0.00           H  
HETATM   74  H41 UNL     1       7.285   1.598  -2.888  1.00  0.00           H  
HETATM   75  H42 UNL     1       8.448   2.504  -1.918  1.00  0.00           H  
HETATM   76  H43 UNL     1       7.208  -0.215  -1.286  1.00  0.00           H  
HETATM   77  H44 UNL     1       8.816   0.088  -1.962  1.00  0.00           H  
HETATM   78  H45 UNL     1       7.755   2.367   1.047  1.00  0.00           H  
HETATM   79  H46 UNL     1       9.063   1.679   3.099  1.00  0.00           H  
HETATM   80  H47 UNL     1      10.731  -0.381   3.772  1.00  0.00           H  
HETATM   81  H48 UNL     1      11.767  -2.428   2.953  1.00  0.00           H  
HETATM   82  H49 UNL     1      11.346  -3.204   0.667  1.00  0.00           H  
HETATM   83  H50 UNL     1       9.840  -1.880  -0.835  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   21   22
CONECT   22   23   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   26   33
CONECT   26   27   78
CONECT   27   28   79
CONECT   28   29   29   33
CONECT   29   30   80
CONECT   30   31   31   81
CONECT   31   32   82
CONECT   32   33   33   83
END

HMDB0040817
     RDKit          3D
Nb-Arachidoyltryptamine
 83 84  0  0  0  0  0  0  0  0999 V2000
  -10.6407    1.8132    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6767    1.0526    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187   -0.4328    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552   -1.2811   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -1.1030    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4047   -1.4870    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531   -1.2596    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -2.1003    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -1.8019    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -2.6088    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.3399   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.9234   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -0.4159   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.0200   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    1.7096   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.0213   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.7526   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.7578   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    2.5016   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    1.7920   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.6446   -1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.4406   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    1.7999   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    0.5134   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.5734    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754    1.4814    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562    1.1339    2.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.0021    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5498   -0.7340    2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1180   -1.8722    2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -2.2883    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278   -1.5344    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4451   -0.3869    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8330    1.1512    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5739    1.9083    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2086    2.7892    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429    1.1771    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7101    1.3852   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1073   -0.5501    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9187   -0.6607    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433   -1.0316   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4434   -2.3458   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3493   -0.0452   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0682   -1.7141   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576   -2.6059    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654   -0.9752    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753   -1.4843    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053   -0.1770    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -3.1793    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8140   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -2.1441    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -0.7235    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -2.4243    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -3.6912    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.9986   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -2.6515   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.7420   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -0.2086   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -1.0477   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.4733    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.9804   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.5249   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.6950   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.7748   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.0415   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.1337   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    2.8192   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    1.3744   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    0.6940   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    2.1743    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    3.5155   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    2.6687    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211    3.3943   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    1.5982   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    2.5044   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -0.2146   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0876   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550    2.3667    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634    1.6795    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7312   -0.3814    3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669   -2.4280    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465   -3.2039    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400   -1.8797   -0.8346 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₀H₅₀N₂O

Average Molecular Weight

454.7308

Monoisotopic Molecular Weight

454.392314232

IUPAC Name

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

Traditional Name

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

CAS Registry Number

152766-92-2

SMILES

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

InChI Identifier

InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33)

InChI Key

PMYMGHIVWFOOOS-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: HMDB0040817)

Cellular substructure

Membrane (HMDB: HMDB0040817)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040817)

Source

Exogenous

Food

Food (HMDB: HMDB0040817)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040817)

Not Available

Nutrient (HMDB: HMDB0040817)

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	1.7e-05 g/L	ALOGPS
logP	8.92	ALOGPS
logP	9.56	ChemAxon
logS	-7.4	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	21	ChemAxon
Refractivity	142.66 m³·mol⁻¹	ChemAxon
Polarizability	60.84 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]+	217.566	31661259
DarkChem	[M-H]-	216.998	31661259
DeepCCS	[M+H]+	218.919	30932474
DeepCCS	[M-H]-	215.467	30932474
DeepCCS	[M-2H]-	250.821	30932474
DeepCCS	[M+Na]+	227.111	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	222.9	32859911
AllCCS	[M+NH4]+	226.0	32859911
AllCCS	[M+Na]+	226.5	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Arachidoyltryptamine	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4455.9	Standard polar	33892256
Nb-Arachidoyltryptamine	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	3747.7	Standard non polar	33892256
Nb-Arachidoyltryptamine	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4140.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Arachidoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3916.8	Semi standard non polar	33892256
Nb-Arachidoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3829.6	Standard non polar	33892256
Nb-Arachidoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3970.5	Semi standard non polar	33892256
Nb-Arachidoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3700.5	Standard non polar	33892256
Nb-Arachidoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3947.3	Semi standard non polar	33892256
Nb-Arachidoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3795.3	Standard non polar	33892256
Nb-Arachidoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4147.9	Semi standard non polar	33892256
Nb-Arachidoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4022.7	Standard non polar	33892256
Nb-Arachidoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4172.2	Semi standard non polar	33892256
Nb-Arachidoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3884.6	Standard non polar	33892256
Nb-Arachidoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4362.9	Semi standard non polar	33892256
Nb-Arachidoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4093.4	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-Arachidoyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fv-4982000000-0f1b3c957572c285df53	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Arachidoyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Arachidoyltryptamine 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-Arachidoyltryptamine 10V, Positive-QTOF	splash10-0bt9-0840900000-5f54102e2ee3bcbd1501	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 20V, Positive-QTOF	splash10-01ox-0920000000-3f24b8ad289e0ebc911d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 40V, Positive-QTOF	splash10-0006-1910000000-2cf91c8cc050dac65002	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 10V, Negative-QTOF	splash10-0udi-0100900000-ee42d92fbdfca6df66fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 20V, Negative-QTOF	splash10-0zfr-1933500000-c65e4b4f6d2321dda6e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 40V, Negative-QTOF	splash10-0006-9731000000-dfc41b3f22c280f1b46d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 10V, Positive-QTOF	splash10-0a4i-0600900000-4ca8b29e1b6875411802	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 20V, Positive-QTOF	splash10-0006-0900100000-458fcab41f26e6f1a360	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-9c10257ce599bf2cf1e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 10V, Negative-QTOF	splash10-0udi-0000900000-c50982f841ee0e6898d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 20V, Negative-QTOF	splash10-0udi-0400900000-d29d5c6a62feb0b9fec3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Arachidoyltryptamine 40V, Negative-QTOF	splash10-014l-5911100000-7ebc5eebd07f08043a84	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

FDB020633

KNApSAcK ID

C00026911

Chemspider ID

8303092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10127573

PDB ID

Not Available

ChEBI ID

176147

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-Arachidoyltryptamine (HMDB0040817)

MOL for HMDB0040817 (Nb-Arachidoyltryptamine)

3D MOL for HMDB0040817 (Nb-Arachidoyltryptamine)

3D SDF for HMDB0040817 (Nb-Arachidoyltryptamine)

3D-SDF for HMDB0040817 (Nb-Arachidoyltryptamine)

PDB for HMDB0040817 (Nb-Arachidoyltryptamine)

3D PDB for HMDB0040817 (Nb-Arachidoyltryptamine)

SMILES for HMDB0040817 (Nb-Arachidoyltryptamine)

INCHI for HMDB0040817 (Nb-Arachidoyltryptamine)

Structure for HMDB0040817 (Nb-Arachidoyltryptamine)

3D Structure for HMDB0040817 (Nb-Arachidoyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra