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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:29 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040819

Secondary Accession Numbers

HMDB40819

Metabolite Identification

Common Name

Nb-Lignoceroyltryptamine

Description

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

Structure

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


  Mrv0541 08271307382D          

 37 38  0  0  0  0            999 V2000
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   -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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   -7.5458   -3.3144    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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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6 12  1  0  0  0  0
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  8  9  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0040819
     RDKit          3D
Nb-Lignoceroyltryptamine
 95 96  0  0  0  0  0  0  0  0999 V2000
  -10.6234   -3.4387    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 08271307382D          

 37 38  0  0  0  0            999 V2000
   -4.8062   -0.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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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   -7.5458   -3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2339   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    0.7255    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
 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
 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
M  END
> <DATABASE_ID>
HMDB0040819

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37)

> <INCHI_KEY>
LQPINJBBNVSTDE-UHFFFAOYSA-N

> <FORMULA>
C34H58N2O

> <MOLECULAR_WEIGHT>
510.8371

> <EXACT_MASS>
510.454914488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.46398189270805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.53

> <JCHEM_LOGP>
11.341761865

> <ALOGPS_LOGS>
-7.62

> <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>
161.0646

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040819
     RDKit          3D
Nb-Lignoceroyltryptamine
 95 96  0  0  0  0  0  0  0  0999 V2000
  -10.6234   -3.4387    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0860   -3.9434    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011   -3.2055   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1354   -1.7654   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396   -0.8495   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011   -0.9680   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -2.1445   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -2.6056   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.7163   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -0.4985   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.3074   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.7621   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.5311   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    2.8426   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    2.9587    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    2.1628    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.6126    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.7772    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    2.1890    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    3.5901    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    4.1498    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    3.7067    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    2.3658    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    2.1374    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    2.6598   -0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    1.2914   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    0.9947   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984    0.1641   -2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781   -1.2055   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976   -2.2568   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -3.3189   -1.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -3.0556   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -3.8095    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.2728    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   -1.9693    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -1.1996    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -1.7200   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5020   -2.7830    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -2.8641    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9487   -4.3022    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8492   -3.7412   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9216   -5.0385    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0639   -3.4072    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4639   -3.7021   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   -1.6018   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5851   -1.4490    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578   -0.8085    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4645    0.2187   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -1.0098   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    0.0103   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1053   -2.9704   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.8110   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681   -2.9673   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -3.5245   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.5068   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -2.3542   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -0.7588    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    0.1742   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.3400    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    1.1094    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    1.2816   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.1838   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    1.7019   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    0.8156   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    3.4683   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    3.4463   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    2.8252    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    4.0645    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.0839    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    2.3054    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    3.7044    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    2.5088   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.7040    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.8548    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.0375    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.4757    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    3.7866    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    4.2436    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    5.3095    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.3200    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    4.4266    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    3.9421    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.5843    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    2.2884    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    0.8754    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4063   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    1.9197   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.5954   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    0.1179   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -2.1188   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -4.2315   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -4.8241    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -3.8825    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.5030    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.1824    0.2753 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
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 37 29  1  0
 37 32  1  0
  1 38  1  0
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 36 95  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
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
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                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    HMDB0040819
HETATM    1  C1  UNL     1     -10.623  -3.439   1.518  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.086  -3.943   0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.801  -3.206  -0.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.135  -1.765  -0.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.040  -0.850  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.301  -0.968  -1.897  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.499  -2.145  -2.222  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.411  -2.606  -1.356  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.246  -1.716  -1.070  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.549  -0.498  -0.290  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.258   0.307  -0.049  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.685   0.762  -1.325  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.429   1.531  -1.390  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.329   2.843  -0.736  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.407   2.959   0.728  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.346   2.163   1.459  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.042   2.613   1.068  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.044   1.777   1.818  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.496   2.189   1.472  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.744   3.590   1.836  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.062   4.150   1.532  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.320   3.707   2.079  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.882   2.366   1.835  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.098   2.137   0.385  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.386   2.660  -0.487  1.00  0.00           O  
HETATM   26  N1  UNL     1       8.175   1.291  -0.029  1.00  0.00           N  
HETATM   27  C25 UNL     1       8.491   0.995  -1.370  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.498   0.164  -2.083  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.478  -1.205  -1.473  1.00  0.00           C  
HETATM   30  C28 UNL     1       8.298  -2.257  -1.935  1.00  0.00           C  
HETATM   31  N2  UNL     1       8.112  -3.319  -1.157  1.00  0.00           N  
HETATM   32  C29 UNL     1       7.201  -3.056  -0.176  1.00  0.00           C  
HETATM   33  C30 UNL     1       6.674  -3.810   0.841  1.00  0.00           C  
HETATM   34  C31 UNL     1       5.737  -3.273   1.690  1.00  0.00           C  
HETATM   35  C32 UNL     1       5.359  -1.969   1.474  1.00  0.00           C  
HETATM   36  C33 UNL     1       5.874  -1.200   0.463  1.00  0.00           C  
HETATM   37  C34 UNL     1       6.825  -1.720  -0.407  1.00  0.00           C  
HETATM   38  H1  UNL     1     -11.502  -2.783   1.326  1.00  0.00           H  
HETATM   39  H2  UNL     1      -9.896  -2.864   2.126  1.00  0.00           H  
HETATM   40  H3  UNL     1     -10.949  -4.302   2.141  1.00  0.00           H  
HETATM   41  H4  UNL     1     -10.849  -3.741  -0.585  1.00  0.00           H  
HETATM   42  H5  UNL     1      -9.922  -5.039   0.296  1.00  0.00           H  
HETATM   43  H6  UNL     1      -8.064  -3.407   0.660  1.00  0.00           H  
HETATM   44  H7  UNL     1      -8.464  -3.702  -1.082  1.00  0.00           H  
HETATM   45  H8  UNL     1     -10.001  -1.602  -1.004  1.00  0.00           H  
HETATM   46  H9  UNL     1      -9.585  -1.449   0.706  1.00  0.00           H  
HETATM   47  H10 UNL     1      -7.358  -0.808   0.269  1.00  0.00           H  
HETATM   48  H11 UNL     1      -8.465   0.219  -0.621  1.00  0.00           H  
HETATM   49  H12 UNL     1      -8.170  -1.010  -2.708  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.844   0.010  -2.237  1.00  0.00           H  
HETATM   51  H14 UNL     1      -7.105  -2.970  -2.668  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.929  -1.811  -3.207  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.768  -2.967  -0.347  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.958  -3.525  -1.865  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.764  -1.507  -2.059  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.523  -2.354  -0.454  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.926  -0.759   0.757  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.296   0.174  -0.688  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.520  -0.340   0.500  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.524   1.109   0.693  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.498   1.282  -1.938  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.479  -0.184  -1.936  1.00  0.00           H  
HETATM   63  H26 UNL     1      -1.134   1.702  -2.490  1.00  0.00           H  
HETATM   64  H27 UNL     1      -0.615   0.816  -1.025  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.478   3.468  -1.167  1.00  0.00           H  
HETATM   66  H29 UNL     1      -2.227   3.446  -1.133  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.384   2.825   1.141  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.157   4.064   0.998  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.432   1.084   1.251  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.446   2.305   2.554  1.00  0.00           H  
HETATM   71  H34 UNL     1       1.107   3.704   1.321  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.247   2.509  -0.007  1.00  0.00           H  
HETATM   73  H36 UNL     1       1.962   0.704   1.567  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.928   1.855   2.933  1.00  0.00           H  
HETATM   75  H38 UNL     1       3.638   2.038   0.395  1.00  0.00           H  
HETATM   76  H39 UNL     1       4.104   1.476   2.043  1.00  0.00           H  
HETATM   77  H40 UNL     1       3.536   3.787   2.939  1.00  0.00           H  
HETATM   78  H41 UNL     1       2.986   4.244   1.259  1.00  0.00           H  
HETATM   79  H42 UNL     1       5.026   5.310   1.810  1.00  0.00           H  
HETATM   80  H43 UNL     1       5.175   4.320   0.384  1.00  0.00           H  
HETATM   81  H44 UNL     1       7.178   4.427   1.732  1.00  0.00           H  
HETATM   82  H45 UNL     1       6.381   3.942   3.217  1.00  0.00           H  
HETATM   83  H46 UNL     1       6.262   1.584   2.311  1.00  0.00           H  
HETATM   84  H47 UNL     1       7.924   2.288   2.337  1.00  0.00           H  
HETATM   85  H48 UNL     1       8.759   0.875   0.742  1.00  0.00           H  
HETATM   86  H49 UNL     1       9.465   0.406  -1.376  1.00  0.00           H  
HETATM   87  H50 UNL     1       8.664   1.920  -1.989  1.00  0.00           H  
HETATM   88  H51 UNL     1       6.476   0.595  -1.912  1.00  0.00           H  
HETATM   89  H52 UNL     1       7.723   0.118  -3.175  1.00  0.00           H  
HETATM   90  H53 UNL     1       8.948  -2.119  -2.805  1.00  0.00           H  
HETATM   91  H54 UNL     1       8.612  -4.231  -1.291  1.00  0.00           H  
HETATM   92  H55 UNL     1       6.987  -4.824   0.990  1.00  0.00           H  
HETATM   93  H56 UNL     1       5.313  -3.883   2.514  1.00  0.00           H  
HETATM   94  H57 UNL     1       4.604  -1.503   2.132  1.00  0.00           H  
HETATM   95  H58 UNL     1       5.577  -0.182   0.275  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   77   78
CONECT   21   22   79   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   25   26
CONECT   26   27   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   30   37
CONECT   30   31   90
CONECT   31   32   91
CONECT   32   33   33   37
CONECT   33   34   92
CONECT   34   35   35   93
CONECT   35   36   94
CONECT   36   37   37   95
END

HMDB0040819
     RDKit          3D
Nb-Lignoceroyltryptamine
 95 96  0  0  0  0  0  0  0  0999 V2000
  -10.6234   -3.4387    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0860   -3.9434    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011   -3.2055   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1354   -1.7654   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0396   -0.8495   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011   -0.9680   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -2.1445   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -2.6056   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -1.7163   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -0.4985   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.3074   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.7621   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.5311   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    2.8426   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    2.9587    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    2.1628    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.6126    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.7772    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    2.1890    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    3.5901    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    4.1498    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    3.7067    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    2.3658    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    2.1374    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    2.6598   -0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    1.2914   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    0.9947   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984    0.1641   -2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781   -1.2055   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976   -2.2568   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -3.3189   -1.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -3.0556   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -3.8095    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.2728    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590   -1.9693    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -1.1996    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -1.7200   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5020   -2.7830    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -2.8641    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9487   -4.3022    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8492   -3.7412   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9216   -5.0385    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0639   -3.4072    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4639   -3.7021   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   -1.6018   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5851   -1.4490    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578   -0.8085    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4645    0.2187   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1698   -1.0098   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    0.0103   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1053   -2.9704   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.8110   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681   -2.9673   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -3.5245   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.5068   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -2.3542   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -0.7588    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    0.1742   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.3400    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    1.1094    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    1.2816   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4457    2.3054    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    3.7044    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    2.5088   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.7040    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.8548    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.0375    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.4757    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    3.7866    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    4.2436    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    5.3095    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    4.3200    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    4.4266    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    3.9421    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.5843    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    2.2884    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    0.8754    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4063   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    1.9197   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.5954   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    0.1179   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478   -2.1188   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120   -4.2315   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -4.8241    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -3.8825    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.5030    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.1824    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 36 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₄H₅₈N₂O

Average Molecular Weight

510.8371

Monoisotopic Molecular Weight

510.454914488

IUPAC Name

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

Traditional Name

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

CAS Registry Number

152766-94-4

SMILES

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

InChI Identifier

InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37)

InChI Key

LQPINJBBNVSTDE-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: HMDB0040819)

Cellular substructure

Membrane (HMDB: HMDB0040819)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040819)

Source

Exogenous

Food

Food (HMDB: HMDB0040819)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040819)

Not Available

Nutrient (HMDB: HMDB0040819)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	120 - 123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	9.53	ALOGPS
logP	11.34	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	25	ChemAxon
Refractivity	161.06 m³·mol⁻¹	ChemAxon
Polarizability	69.46 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]+	232.327	31661259
DarkChem	[M-H]-	229.069	31661259
DeepCCS	[M+H]+	234.99	30932474
DeepCCS	[M-H]-	230.97	30932474
DeepCCS	[M-2H]-	267.515	30932474
DeepCCS	[M+Na]+	243.805	30932474
AllCCS	[M+H]+	242.0	32859911
AllCCS	[M+H-H2O]+	240.7	32859911
AllCCS	[M+NH4]+	243.1	32859911
AllCCS	[M+Na]+	243.5	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Lignoceroyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4699.5	Standard polar	33892256
Nb-Lignoceroyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4091.9	Standard non polar	33892256
Nb-Lignoceroyltryptamine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4578.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Lignoceroyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4346.7	Semi standard non polar	33892256
Nb-Lignoceroyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	4201.9	Standard non polar	33892256
Nb-Lignoceroyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4397.2	Semi standard non polar	33892256
Nb-Lignoceroyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	4063.8	Standard non polar	33892256
Nb-Lignoceroyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4381.5	Semi standard non polar	33892256
Nb-Lignoceroyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	4140.6	Standard non polar	33892256
Nb-Lignoceroyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4581.0	Semi standard non polar	33892256
Nb-Lignoceroyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4379.2	Standard non polar	33892256
Nb-Lignoceroyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4605.4	Semi standard non polar	33892256
Nb-Lignoceroyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	4231.7	Standard non polar	33892256
Nb-Lignoceroyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4804.4	Semi standard non polar	33892256
Nb-Lignoceroyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4403.4	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-Lignoceroyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc3-4964000000-4c26df2c6d06c82dc75d	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-Lignoceroyltryptamine 10V, Positive-QTOF	splash10-03di-0905080000-aa88e80824fad941646f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 20V, Positive-QTOF	splash10-01ox-0903000000-b02132832f9cb78522fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 40V, Positive-QTOF	splash10-0006-0912000000-b922b85d58e29b95828b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 10V, Negative-QTOF	splash10-0a4i-0101090000-c9cb68d5fa3ddc32d956	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 20V, Negative-QTOF	splash10-0a4i-1906050000-8186cb8143d48d787138	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 40V, Negative-QTOF	splash10-0006-9704000000-499fbda70ce7b92f3a8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 10V, Negative-QTOF	splash10-0a4i-0000090000-e91f7a6f03085ecc65a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 20V, Negative-QTOF	splash10-0a4i-0501090000-48c8e2f1831eb74f6635	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 40V, Negative-QTOF	splash10-066u-4910100000-0493f3779dd73ce94688	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 10V, Positive-QTOF	splash10-03di-0600090000-46657934beb7e9bc2e2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 20V, Positive-QTOF	splash10-01ox-0900000000-7442af2a69bd0c407dab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Lignoceroyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-01fe0f999d49cdc5cf1e	2021-09-22	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

FDB020635

KNApSAcK ID

C00026914

Chemspider ID

8350086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10174581

PDB ID

Not Available

ChEBI ID

166547

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-Lignoceroyltryptamine (HMDB0040819)

MOL for HMDB0040819 (Nb-Lignoceroyltryptamine)

3D MOL for HMDB0040819 (Nb-Lignoceroyltryptamine)

3D SDF for HMDB0040819 (Nb-Lignoceroyltryptamine)

3D-SDF for HMDB0040819 (Nb-Lignoceroyltryptamine)

PDB for HMDB0040819 (Nb-Lignoceroyltryptamine)

3D PDB for HMDB0040819 (Nb-Lignoceroyltryptamine)

SMILES for HMDB0040819 (Nb-Lignoceroyltryptamine)

INCHI for HMDB0040819 (Nb-Lignoceroyltryptamine)

Structure for HMDB0040819 (Nb-Lignoceroyltryptamine)

3D Structure for HMDB0040819 (Nb-Lignoceroyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra