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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:15 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040815

Secondary Accession Numbers

HMDB40815

Metabolite Identification

Common Name

Nb-Palmitoyltryptamine

Description

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

Structure

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


  Mrv0541 08271307382D          

 29 30  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
   -8.0978   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  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
M  END

HMDB0040815
     RDKit          3D
Nb-Palmitoyltryptamine
 71 72  0  0  0  0  0  0  0  0999 V2000
   -8.0465   -1.4390   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -1.8840    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -2.0876    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1038    1.2175    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6654    2.3302    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    4.5026    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3264    4.5829   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    2.9890   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.5197   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    1.3949   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -0.1698   -3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9678   -0.5663   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 68  1  0
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 27 70  1  0
 28 71  1  0
M  END


  Mrv0541 08271307382D          

 29 30  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
   -8.0978   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5194   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9095   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3385   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6241    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040815

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29)

> <INCHI_KEY>
YZWBXGMMZOEBAN-UHFFFAOYSA-N

> <FORMULA>
C26H42N2O

> <MOLECULAR_WEIGHT>
398.6245

> <EXACT_MASS>
398.329713976

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.46279990798153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
7.7852125449999985

> <ALOGPS_LOGS>
-6.91

> <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>
124.2566

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040815
     RDKit          3D
Nb-Palmitoyltryptamine
 71 72  0  0  0  0  0  0  0  0999 V2000
   -8.0465   -1.4390   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -1.8840    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -2.0876    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.7619    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -0.7966    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -1.8118    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.8421    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.4435    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -0.0160   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.3274   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.7876   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    2.0211    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.3571    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    3.5243    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    3.6060   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    2.4783   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    1.7388    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    2.2749   -2.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    1.2958   -2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -0.1166   -2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.7326   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -1.0886   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.6661    0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.6888    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -2.1759    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331   -2.0787    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -1.5067    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -1.0163   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -1.1248   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8780   -1.7807   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729   -0.3155   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -1.7833   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6919   -2.8445    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6326   -1.0640    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -2.4258    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3024   -2.8383    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798   -0.3918   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -0.0113    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    0.2123    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.0617    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -2.8392    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.6128   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.0467    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -2.5507    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.2067    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.6458    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.8078   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.1730   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    2.1198   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.5163   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    2.7651   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.1057   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    2.9666    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.2175    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.3784    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    2.3302    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    4.5026    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    3.5569    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    3.7019   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    4.5829   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    2.9890   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.5197   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    1.3949   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -0.1698   -3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.7899   -3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -0.9229   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0453    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -2.6238    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748   -2.4623    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -1.4270    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -0.5663   -1.5652 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  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
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                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0040815
HETATM    1  C1  UNL     1      -8.046  -1.439  -0.837  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.179  -1.884   0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.754  -2.088   1.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.067  -0.762   1.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.630  -0.797   1.504  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.843  -1.812   0.691  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.440  -1.842   1.185  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.817  -0.443   1.049  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.791  -0.016  -0.347  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.344   1.327  -0.675  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.003   1.788  -0.276  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.237   2.021   1.148  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.623   2.357   1.544  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.319   3.524   1.051  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.668   3.606  -0.376  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.584   2.478  -0.776  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.020   1.739   0.111  1.00  0.00           O  
HETATM   18  N1  UNL     1       3.933   2.275  -2.128  1.00  0.00           N  
HETATM   19  C17 UNL     1       4.753   1.296  -2.725  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.304  -0.117  -2.660  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.154  -0.733  -1.332  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.001  -1.089  -0.661  1.00  0.00           C  
HETATM   23  N2  UNL     1       3.292  -1.666   0.505  1.00  0.00           N  
HETATM   24  C21 UNL     1       4.630  -1.689   0.599  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.471  -2.176   1.604  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.833  -2.079   1.459  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.388  -1.507   0.334  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.573  -1.016  -0.677  1.00  0.00           C  
HETATM   29  C26 UNL     1       5.205  -1.125  -0.509  1.00  0.00           C  
HETATM   30  H1  UNL     1      -8.878  -1.781  -1.456  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.973  -0.315  -0.814  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.067  -1.783  -1.247  1.00  0.00           H  
HETATM   33  H4  UNL     1      -8.692  -2.844   0.721  1.00  0.00           H  
HETATM   34  H5  UNL     1      -8.633  -1.064   1.232  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.833  -2.426   2.169  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.302  -2.838   0.441  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.080  -0.392  -0.024  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.601  -0.011   1.634  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.193   0.212   1.403  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.655  -1.062   2.578  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.315  -2.839   0.851  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.983  -1.613  -0.376  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.463  -2.047   2.278  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.787  -2.551   0.654  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.221   0.207   1.807  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.710  -0.646   1.336  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.165  -0.808  -0.917  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.805  -0.173  -0.851  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.067   2.120  -0.285  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.410   1.516  -1.807  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.122   2.765  -0.869  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.817   1.106  -0.665  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.383   2.967   1.476  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.104   1.218   1.807  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.211   1.378   1.358  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.665   2.330   2.719  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.842   4.503   1.407  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.337   3.557   1.607  1.00  0.00           H  
HETATM   59  H30 UNL     1       1.904   3.702  -1.126  1.00  0.00           H  
HETATM   60  H31 UNL     1       3.326   4.583  -0.508  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.503   2.989  -2.841  1.00  0.00           H  
HETATM   62  H33 UNL     1       4.844   1.520  -3.843  1.00  0.00           H  
HETATM   63  H34 UNL     1       5.825   1.395  -2.330  1.00  0.00           H  
HETATM   64  H35 UNL     1       3.326  -0.170  -3.234  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.982  -0.790  -3.271  1.00  0.00           H  
HETATM   66  H37 UNL     1       2.007  -0.923  -1.034  1.00  0.00           H  
HETATM   67  H38 UNL     1       2.620  -2.045   1.240  1.00  0.00           H  
HETATM   68  H39 UNL     1       5.021  -2.624   2.484  1.00  0.00           H  
HETATM   69  H40 UNL     1       7.475  -2.462   2.250  1.00  0.00           H  
HETATM   70  H41 UNL     1       8.446  -1.427   0.213  1.00  0.00           H  
HETATM   71  H42 UNL     1       6.968  -0.566  -1.565  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   17   18
CONECT   18   19   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   22   29
CONECT   22   23   66
CONECT   23   24   67
CONECT   24   25   25   29
CONECT   25   26   68
CONECT   26   27   27   69
CONECT   27   28   70
CONECT   28   29   29   71
END

HMDB0040815
     RDKit          3D
Nb-Palmitoyltryptamine
 71 72  0  0  0  0  0  0  0  0999 V2000
   -8.0465   -1.4390   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -1.8840    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -2.0876    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.7619    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -0.7966    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -1.8118    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.8421    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.4435    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -0.0160   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.3274   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.7876   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    2.0211    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.3571    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    3.5243    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    3.6060   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    2.4783   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    1.7388    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    2.2749   -2.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    1.2958   -2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -0.1166   -2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.7326   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -1.0886   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.6661    0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.6888    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -2.1759    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331   -2.0787    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -1.5067    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -1.0163   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -1.1248   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8780   -1.7807   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729   -0.3155   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -1.7833   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6919   -2.8445    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6326   -1.0640    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -2.4258    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3024   -2.8383    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798   -0.3918   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -0.0113    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    0.2123    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.0617    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -2.8392    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.6128   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.0467    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -2.5507    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.2067    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.6458    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.8078   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.1730   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    2.1198   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.5163   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    2.7651   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.1057   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    2.9666    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.2175    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.3784    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    2.3302    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    4.5026    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    3.5569    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    3.7019   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    4.5829   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    2.9890   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.5197   -3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    1.3949   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -0.1698   -3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.7899   -3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -0.9229   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0453    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -2.6238    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748   -2.4623    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -1.4270    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -0.5663   -1.5652 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₆H₄₂N₂O

Average Molecular Weight

398.6245

Monoisotopic Molecular Weight

398.329713976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

21469-15-8

SMILES

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

InChI Identifier

InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29)

InChI Key

YZWBXGMMZOEBAN-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: HMDB0040815)

Cellular substructure

Membrane (HMDB: HMDB0040815)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040815)

Source

Exogenous

Food

Food (HMDB: HMDB0040815)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040815)

Not Available

Nutrient (HMDB: HMDB0040815)

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	4.9e-05 g/L	ALOGPS
logP	7.83	ALOGPS
logP	7.79	ChemAxon
logS	-6.9	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	17	ChemAxon
Refractivity	124.26 m³·mol⁻¹	ChemAxon
Polarizability	52.46 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]+	200.577	31661259
DarkChem	[M-H]-	203.537	31661259
DeepCCS	[M+H]+	203.319	30932474
DeepCCS	[M-H]-	200.768	30932474
DeepCCS	[M-2H]-	234.016	30932474
DeepCCS	[M+Na]+	210.644	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	203.4	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-Palmitoyltryptamine	CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	4193.5	Standard polar	33892256
Nb-Palmitoyltryptamine	CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	3393.6	Standard non polar	33892256
Nb-Palmitoyltryptamine	CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2	3695.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-Palmitoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3492.9	Semi standard non polar	33892256
Nb-Palmitoyltryptamine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	3457.5	Standard non polar	33892256
Nb-Palmitoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3547.0	Semi standard non polar	33892256
Nb-Palmitoyltryptamine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	3331.8	Standard non polar	33892256
Nb-Palmitoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3519.6	Semi standard non polar	33892256
Nb-Palmitoyltryptamine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	3449.6	Standard non polar	33892256
Nb-Palmitoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3720.2	Semi standard non polar	33892256
Nb-Palmitoyltryptamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3656.9	Standard non polar	33892256
Nb-Palmitoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3747.2	Semi standard non polar	33892256
Nb-Palmitoyltryptamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3535.2	Standard non polar	33892256
Nb-Palmitoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3927.2	Semi standard non polar	33892256
Nb-Palmitoyltryptamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3776.0	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-Palmitoyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-6972000000-a5894c8264cf82056e48	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-Palmitoyltryptamine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nb-Palmitoyltryptamine LC-ESI-qTof , Positive-QTOF	splash10-0002-0900000000-df630c0d8e6edce6423f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Nb-Palmitoyltryptamine , positive-QTOF	splash10-0006-0900000000-125e41faf13a09ad222b	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 10V, Positive-QTOF	splash10-01ot-0849000000-129e83b1096abe1f1986	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 20V, Positive-QTOF	splash10-01ox-0920000000-32c1b3e0450b61848cfe	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-2cc6fd1c4a5d15ea9d28	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 10V, Negative-QTOF	splash10-0002-0119000000-4e9d908acdfa55bfceca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 20V, Negative-QTOF	splash10-0k9t-1965000000-099d34c8601aadbd2853	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 40V, Negative-QTOF	splash10-0006-9730000000-dd1d3bd0456d5a50d037	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 10V, Negative-QTOF	splash10-0002-0009000000-cf2e93cf1ccd0084f99e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 20V, Negative-QTOF	splash10-0002-0409000000-88f78f3327f006dfa7b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 40V, Negative-QTOF	splash10-014l-4932000000-b93dd0dfef0a98cd739f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 10V, Positive-QTOF	splash10-0002-0509000000-45a9fe38718242a2403c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 20V, Positive-QTOF	splash10-0006-0901000000-0cf89e14a280d6030987	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-Palmitoyltryptamine 40V, Positive-QTOF	splash10-0006-2900000000-3aa6e340019e250d5278	2021-09-25	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

FDB020631

KNApSAcK ID

C00026909

Chemspider ID

2957210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3726592

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-Palmitoyltryptamine (HMDB0040815)

MOL for HMDB0040815 (Nb-Palmitoyltryptamine)

3D MOL for HMDB0040815 (Nb-Palmitoyltryptamine)

3D SDF for HMDB0040815 (Nb-Palmitoyltryptamine)

3D-SDF for HMDB0040815 (Nb-Palmitoyltryptamine)

PDB for HMDB0040815 (Nb-Palmitoyltryptamine)

3D PDB for HMDB0040815 (Nb-Palmitoyltryptamine)

SMILES for HMDB0040815 (Nb-Palmitoyltryptamine)

INCHI for HMDB0040815 (Nb-Palmitoyltryptamine)

Structure for HMDB0040815 (Nb-Palmitoyltryptamine)

3D Structure for HMDB0040815 (Nb-Palmitoyltryptamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra