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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-24 04:12:13 UTC

Update Date

2021-09-16 22:46:47 UTC

HMDB ID

HMDB0242094

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Nervonoyl Leucine

Description

N-nervonoyl leucine belongs to the class of compounds known as N-acylamides. These are molecules characterized by a fatty acyl group linked to a primary amine by an amide bond. More specifically, it is a Nervonic acid amide of Leucine. It is believed that there are more than 800 types of N-acylamides in the human body. N-acylamides fall into several categories: amino acid conjugates (e.g., those acyl amides conjugated with amino acids), neurotransmitter conjugates (e.g., those acylamides conjugated with neurotransmitters), ethanolamine conjugates (e.g., those acylamides conjugated to ethanolamine), and taurine conjugates (e.g., those acyamides conjugated to taurine). N-Nervonoyl Leucine is an amino acid conjugate. N-acylamides can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain N-acylamides; 2) medium-chain N-acylamides; 3) long-chain N-acylamides; and 4) very long-chain N-acylamides; 5) hydroxy N-acylamides; 6) branched chain N-acylamides; 7) unsaturated N-acylamides; 8) dicarboxylic N-acylamides and 9) miscellaneous N-acylamides. N-Nervonoyl Leucine is therefore classified as a very long chain N-acylamide. N-acyl amides have a variety of signaling functions in physiology, including in cardiovascular activity, metabolic homeostasis, memory, cognition, pain, motor control and others (PMID: 15655504 ). N-acyl amides have also been shown to play a role in cell migration, inflammation and certain pathological conditions such as diabetes, cancer, neurodegenerative disease, and obesity (PMID: 23144998 ; PMID: 25136293 ; PMID: 28854168 ).N-acyl amides can be synthesized both endogenously and by gut microbiota (PMID: 28854168 ). N-acylamides can be biosynthesized via different routes, depending on the parent amine group. N-acyl ethanolamines (NAEs) are formed via the hydrolysis of an unusual phospholipid precursor, N-acyl-phosphatidylethanolamine (NAPE), by a specific phospholipase D. N-acyl amino acids are synthesized via a circulating peptidase M20 domain containing 1 (PM20D1), which can catalyze the bidirectional the condensation and hydrolysis of a variety of N-acyl amino acids. The degradation of N-acylamides is largely mediated by an enzyme called fatty acid amide hydrolase (FAAH), which catalyzes the hydrolysis of N-acylamides into fatty acids and the biogenic amines. Many N-acylamides are involved in lipid signaling system through interactions with transient receptor potential channels (TRP). TRP channel proteins interact with N-acyl amides such as N-arachidonoyl ethanolamide (Anandamide), N-arachidonoyl dopamine and others in an opportunistic fashion (PMID: 23178153 ). This signaling system has been shown to play a role in the physiological processes involved in inflammation (PMID: 25136293 ). Other N-acyl amides, including N-oleoyl-glutamine, have also been characterized as TRP channel antagonists (PMID: 29967167 ). N-acylamides have also been shown to have G-protein-coupled receptors (GPCRs) binding activity (PMID: 28854168 ). The study of N-acylamides is an active area of research and it is likely that many novel N-acylamides will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.

Structure

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


  Mrv1652308242106222D          

 34 33  0  0  0  0            999 V2000
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 25 24  1  4  0  0  0
 25 26  2  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
M  END

HMDB0242094
     RDKit          3D
N-Nervonoyl Leucine
 91 90  0  0  0  0  0  0  0  0999 V2000
  -10.0364    3.4209    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9248    1.9305    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8829    1.1646    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    1.5284   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697    1.4093   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.1273    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849   -0.6093    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123   -1.8845    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -2.6484    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -2.9667   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.5963   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -3.8726   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -3.7214   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -3.1431    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.8055    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.6035    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -0.1627    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.0691    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -1.0393    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.0105    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.3199   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.6811    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.0104   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.6471   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.4690    0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    1.4537   -1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    2.1159   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402    1.7830   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    2.3770   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9539    1.9041   -2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976    1.8506    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    3.5502   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    4.0027   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    4.4124    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906    3.7997    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5935    3.6060    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4137    3.9647    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    1.7652    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8931    1.6413    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8154    1.5769   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0866    0.1101    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    0.8513   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    2.5519   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    2.1506    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    1.8440   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    0.3558    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -0.5477   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098   -0.9547    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875   -0.0262    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933   -2.4263    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -1.5496    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -2.9990   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -3.5496   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.0661   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6299   -4.4825   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -3.2205   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -4.7928   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -3.8448    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -3.4420    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -1.7454    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.6802    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -0.4356    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.2680    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    0.8604   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.7613   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.7607    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.7154    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6284    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.6559    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.5792   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.7516    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.5050   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -2.0752   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -1.4543    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.0605    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.7472   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -0.7825   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    1.6012   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.7036    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759    0.6626   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4436    2.0092   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    3.4759   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9799    1.8600   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6301    0.9280   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    2.6420   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    1.3111    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8040    1.1965    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670    2.7320    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    4.4436    0.9221 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  2  3
 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
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 27 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
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 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 34 91  1  0
M  END


  Mrv1652308242106222D          

 34 33  0  0  0  0            999 V2000
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 25 24  1  4  0  0  0
 25 26  2  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
M  END
> <DATABASE_ID>
HMDB0242094

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H57NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)31-28(30(33)34)26-27(2)3/h11-12,27-28H,4-10,13-26H2,1-3H3,(H,31,32)(H,33,34)

> <INCHI_KEY>
ACONHXQMWHHJSE-UHFFFAOYSA-N

> <FORMULA>
C30H57NO3

> <MOLECULAR_WEIGHT>
479.79

> <EXACT_MASS>
479.433844699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.980909347775516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-(tetracos-15-enamido)pentanoic acid

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
10.168801600000004

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.735189892136031

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.262723817376365

> <JCHEM_PKA_STRONGEST_BASIC>
-1.334053521776097

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
145.97920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-(tetracos-15-enamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242094
     RDKit          3D
N-Nervonoyl Leucine
 91 90  0  0  0  0  0  0  0  0999 V2000
  -10.0364    3.4209    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9248    1.9305    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8829    1.1646    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    1.5284   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697    1.4093   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.1273    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849   -0.6093    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123   -1.8845    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -2.6484    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -2.9667   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.5963   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -3.8726   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -3.7214   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -3.1431    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.8055    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.6035    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -0.1627    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.0691    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -1.0393    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.0105    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.3199   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.6811    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.0104   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.6471   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.4690    0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    1.4537   -1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    2.1159   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402    1.7830   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    2.3770   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9539    1.9041   -2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976    1.8506    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    3.5502   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    4.0027   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    4.4124    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906    3.7997    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5935    3.6060    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4137    3.9647    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    1.7652    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8931    1.6413    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8154    1.5769   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0866    0.1101    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    0.8513   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    2.5519   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    2.1506    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    1.8440   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    0.3558    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -0.5477   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098   -0.9547    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875   -0.0262    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933   -2.4263    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -1.5496    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -2.9990   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -3.5496   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.0661   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -1.9330    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -4.4673    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -4.4825   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -3.2205   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -4.7928   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -3.8448    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -3.4420    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -1.7454    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.6802    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -0.4356    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.2680    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    0.8604   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.7613   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.7607    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.7154    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6284    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.6559    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.5792   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.7516    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.5050   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -2.0752   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -1.4543    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.0605    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.7472   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -0.7825   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    1.6012   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.7036    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759    0.6626   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4436    2.0092   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    3.4759   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9799    1.8600   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6301    0.9280   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    2.6420   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    1.3111    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8040    1.1965    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670    2.7320    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    4.4436    0.9221 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  2  3
 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
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 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 34 91  1  0
M  END

HEADER    PROTEIN                                 24-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-AUG-21         0                                  
HETATM    1  O   UNK     0      22.481  12.979   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      21.147  10.669   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.814  12.979   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.480  13.749   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      21.147  13.749   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.146  12.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.820  12.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.154  13.749   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.154  15.289   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      46.487  16.059   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.487  17.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      47.821  18.369   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.821  19.909   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   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                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0242094
HETATM    1  C1  UNL     1     -10.036   3.421   1.178  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.925   1.931   1.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.883   1.165   0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.751   1.528  -0.750  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.370   1.409  -0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.789   0.127   0.136  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.385  -0.609   1.287  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.512  -1.885   1.456  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.609  -2.648   0.215  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.645  -2.967  -0.576  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.195  -2.596  -0.356  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.453  -3.873  -0.285  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.993  -3.721  -0.114  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.400  -3.143   1.082  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.649  -1.805   1.574  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.460  -0.604   0.794  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.228  -0.163   0.155  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.003   0.069   0.913  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.761  -1.039   1.512  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.301  -2.011   0.467  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.207  -1.320  -0.521  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.413  -0.681   0.118  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.273   0.010  -0.930  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.458   0.647  -0.314  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.689   0.469   0.896  1.00  0.00           O  
HETATM   26  N1  UNL     1       7.325   1.454  -1.087  1.00  0.00           N  
HETATM   27  C25 UNL     1       8.510   2.116  -0.562  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.640   1.783  -1.478  1.00  0.00           C  
HETATM   29  C27 UNL     1      10.964   2.377  -1.102  1.00  0.00           C  
HETATM   30  C28 UNL     1      11.954   1.904  -2.179  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.498   1.851   0.209  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.224   3.550  -0.460  1.00  0.00           C  
HETATM   33  O2  UNL     1       7.111   4.003  -0.795  1.00  0.00           O  
HETATM   34  O3  UNL     1       9.187   4.412   0.010  1.00  0.00           O  
HETATM   35  H1  UNL     1      -8.991   3.800   0.983  1.00  0.00           H  
HETATM   36  H2  UNL     1     -10.594   3.606   0.260  1.00  0.00           H  
HETATM   37  H3  UNL     1     -10.414   3.965   2.057  1.00  0.00           H  
HETATM   38  H4  UNL     1      -9.057   1.765   2.079  1.00  0.00           H  
HETATM   39  H5  UNL     1     -10.893   1.641   1.929  1.00  0.00           H  
HETATM   40  H6  UNL     1     -10.815   1.577  -0.430  1.00  0.00           H  
HETATM   41  H7  UNL     1     -10.087   0.110   0.178  1.00  0.00           H  
HETATM   42  H8  UNL     1      -8.846   0.851  -1.670  1.00  0.00           H  
HETATM   43  H9  UNL     1      -8.926   2.552  -1.233  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.137   2.151   0.562  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.715   1.844  -1.113  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.713   0.356   0.461  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.650  -0.548  -0.757  1.00  0.00           H  
HETATM   48  H14 UNL     1      -8.410  -0.955   1.117  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.388  -0.026   2.229  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.993  -2.426   2.312  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.535  -1.550   1.776  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.623  -2.999  -0.090  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.791  -3.550  -1.505  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.834  -2.066  -1.290  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.097  -1.933   0.479  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.857  -4.467   0.606  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.630  -4.483  -1.210  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.630  -3.221  -1.072  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.581  -4.793  -0.260  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.760  -3.845   1.953  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.292  -3.442   1.104  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.659  -1.745   2.080  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.988  -1.680   2.526  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.315  -0.436   0.034  1.00  0.00           H  
HETATM   65  H31 UNL     1      -1.739   0.268   1.522  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.479   0.860  -0.321  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.037  -0.761  -0.797  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.717   0.761   1.782  1.00  0.00           H  
HETATM   69  H35 UNL     1       1.743   0.715   0.340  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.654  -0.628   2.049  1.00  0.00           H  
HETATM   71  H37 UNL     1       1.205  -1.656   2.224  1.00  0.00           H  
HETATM   72  H38 UNL     1       1.502  -2.579  -0.049  1.00  0.00           H  
HETATM   73  H39 UNL     1       2.912  -2.752   1.020  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.612  -0.505  -1.028  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.507  -2.075  -1.286  1.00  0.00           H  
HETATM   76  H42 UNL     1       4.989  -1.454   0.662  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.091   0.061   0.889  1.00  0.00           H  
HETATM   78  H44 UNL     1       4.608   0.747  -1.430  1.00  0.00           H  
HETATM   79  H45 UNL     1       5.636  -0.782  -1.615  1.00  0.00           H  
HETATM   80  H46 UNL     1       7.126   1.601  -2.106  1.00  0.00           H  
HETATM   81  H47 UNL     1       8.621   1.704   0.477  1.00  0.00           H  
HETATM   82  H48 UNL     1       9.776   0.663  -1.425  1.00  0.00           H  
HETATM   83  H49 UNL     1       9.444   2.009  -2.524  1.00  0.00           H  
HETATM   84  H50 UNL     1      10.989   3.476  -1.128  1.00  0.00           H  
HETATM   85  H51 UNL     1      12.980   1.860  -1.814  1.00  0.00           H  
HETATM   86  H52 UNL     1      11.630   0.928  -2.603  1.00  0.00           H  
HETATM   87  H53 UNL     1      11.891   2.642  -3.012  1.00  0.00           H  
HETATM   88  H54 UNL     1      12.468   1.311   0.094  1.00  0.00           H  
HETATM   89  H55 UNL     1      10.804   1.197   0.740  1.00  0.00           H  
HETATM   90  H56 UNL     1      11.767   2.732   0.863  1.00  0.00           H  
HETATM   91  H57 UNL     1       9.573   4.444   0.922  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   25   26
CONECT   26   27   80
CONECT   27   28   32   81
CONECT   28   29   82   83
CONECT   29   30   31   84
CONECT   30   85   86   87
CONECT   31   88   89   90
CONECT   32   33   33   34
CONECT   34   91
END

HMDB0242094
     RDKit          3D
N-Nervonoyl Leucine
 91 90  0  0  0  0  0  0  0  0999 V2000
  -10.0364    3.4209    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9248    1.9305    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8829    1.1646    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    1.5284   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697    1.4093   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.1273    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849   -0.6093    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123   -1.8845    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088   -2.6484    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -2.9667   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.5963   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -3.8726   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -3.7214   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -3.1431    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.8055    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.6035    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -0.1627    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.0691    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -1.0393    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.0105    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.3199   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.6811    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.0104   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.6471   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.4690    0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    1.4537   -1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    2.1159   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402    1.7830   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    2.3770   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9539    1.9041   -2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976    1.8506    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    3.5502   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    4.0027   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    4.4124    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9906    3.7997    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5935    3.6060    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4137    3.9647    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573    1.7652    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8931    1.6413    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8154    1.5769   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0866    0.1101    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    0.8513   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    2.5519   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    2.1506    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    1.8440   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    0.3558    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -0.5477   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098   -0.9547    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875   -0.0262    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933   -2.4263    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -1.5496    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -2.9990   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -3.5496   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.0661   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -1.9330    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -4.4673    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -4.4825   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -3.2205   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -4.7928   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -3.8448    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -3.4420    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -1.7454    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.6802    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -0.4356    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.2680    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    0.8604   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.7613   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    0.7607    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.7154    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6284    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.6559    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.5792   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.7516    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -0.5050   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -2.0752   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -1.4543    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.0605    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.7472   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362   -0.7825   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    1.6012   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.7036    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759    0.6626   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4436    2.0092   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    3.4759   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9799    1.8600   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6301    0.9280   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    2.6420   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    1.3111    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8040    1.1965    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670    2.7320    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    4.4436    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 34 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₇NO₃

Average Molecular Weight

479.79

Monoisotopic Molecular Weight

479.433844699

IUPAC Name

4-methyl-2-(tetracos-15-enamido)pentanoic acid

Traditional Name

4-methyl-2-(tetracos-15-enamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C30H57NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)31-28(30(33)34)26-27(2)3/h11-12,27-28H,4-10,13-26H2,1-3H3,(H,31,32)(H,33,34)

InChI Key

ACONHXQMWHHJSE-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

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
logP	9.32	ALOGPS
logP	10.17	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	145.98 m³·mol⁻¹	ChemAxon
Polarizability	63.98 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	229.62	30932474
DeepCCS	[M-H]-	227.069	30932474
DeepCCS	[M-2H]-	260.359	30932474
DeepCCS	[M+Na]+	236.583	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Nervonoyl Leucine	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O	3977.5	Standard polar	33892256
N-Nervonoyl Leucine	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O	3256.2	Standard non polar	33892256
N-Nervonoyl Leucine	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(O)=O	3485.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Nervonoyl Leucine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3514.8	Semi standard non polar	33892256
N-Nervonoyl Leucine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3403.0	Standard non polar	33892256
N-Nervonoyl Leucine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3460.8	Standard polar	33892256
N-Nervonoyl Leucine,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4020.5	Semi standard non polar	33892256
N-Nervonoyl Leucine,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.4	Standard non polar	33892256
N-Nervonoyl Leucine,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3632.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Nervonoyl Leucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8a-9656600000-3da73316464ca4d825e2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Nervonoyl Leucine 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 - N-Nervonoyl Leucine 10V, Positive-QTOF	splash10-001i-2201900000-30743d6365451e0860a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Leucine 20V, Positive-QTOF	splash10-000i-9303000000-bf7771d8cdaf79de8cc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Leucine 40V, Positive-QTOF	splash10-001l-9600000000-d36d824f4056cc245b8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Leucine 10V, Negative-QTOF	splash10-004i-0100900000-4b9ca680e9769126d86e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Leucine 20V, Negative-QTOF	splash10-003r-2901500000-2cd70be499025cdc2ffd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Leucine 40V, Negative-QTOF	splash10-01qc-9504100000-309259633f0d48672955	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Bradshaw HB, Walker JM: The expanding field of cannabimimetic and related lipid mediators. Br J Pharmacol. 2005 Feb;144(4):459-65. doi: 10.1038/sj.bjp.0706093. [PubMed:15655504 ]
Grapov D, Adams SH, Pedersen TL, Garvey WT, Newman JW: Type 2 diabetes associated changes in the plasma non-esterified fatty acids, oxylipins and endocannabinoids. PLoS One. 2012;7(11):e48852. doi: 10.1371/journal.pone.0048852. Epub 2012 Nov 8. [PubMed:23144998 ]
Raboune S, Stuart JM, Leishman E, Takacs SM, Rhodes B, Basnet A, Jameyfield E, McHugh D, Widlanski T, Bradshaw HB: Novel endogenous N-acyl amides activate TRPV1-4 receptors, BV-2 microglia, and are regulated in brain in an acute model of inflammation. Front Cell Neurosci. 2014 Aug 1;8:195. doi: 10.3389/fncel.2014.00195. eCollection 2014. [PubMed:25136293 ]
Cohen LJ, Esterhazy D, Kim SH, Lemetre C, Aguilar RR, Gordon EA, Pickard AJ, Cross JR, Emiliano AB, Han SM, Chu J, Vila-Farres X, Kaplitt J, Rogoz A, Calle PY, Hunter C, Bitok JK, Brady SF: Commensal bacteria make GPCR ligands that mimic human signalling molecules. Nature. 2017 Sep 7;549(7670):48-53. doi: 10.1038/nature23874. Epub 2017 Aug 30. [PubMed:28854168 ]
Bradshaw HB, Raboune S, Hollis JL: Opportunistic activation of TRP receptors by endogenous lipids: exploiting lipidomics to understand TRP receptor cellular communication. Life Sci. 2013 Mar 19;92(8-9):404-9. doi: 10.1016/j.lfs.2012.11.008. Epub 2012 Nov 20. [PubMed:23178153 ]
Long JZ, Roche AM, Berdan CA, Louie SM, Roberts AJ, Svensson KJ, Dou FY, Bateman LA, Mina AI, Deng Z, Jedrychowski MP, Lin H, Kamenecka TM, Asara JM, Griffin PR, Banks AS, Nomura DK, Spiegelman BM: Ablation of PM20D1 reveals N-acyl amino acid control of metabolism and nociception. Proc Natl Acad Sci U S A. 2018 Jul 17;115(29):E6937-E6945. doi: 10.1073/pnas.1803389115. Epub 2018 Jul 2. [PubMed:29967167 ]

Showing metabocard for N-Nervonoyl Leucine (HMDB0242094)

MOL for HMDB0242094 (N-Nervonoyl Leucine)

3D MOL for HMDB0242094 (N-Nervonoyl Leucine)

3D SDF for HMDB0242094 (N-Nervonoyl Leucine)

3D-SDF for HMDB0242094 (N-Nervonoyl Leucine)

PDB for HMDB0242094 (N-Nervonoyl Leucine)

3D PDB for HMDB0242094 (N-Nervonoyl Leucine)

SMILES for HMDB0242094 (N-Nervonoyl Leucine)

INCHI for HMDB0242094 (N-Nervonoyl Leucine)

Structure for HMDB0242094 (N-Nervonoyl Leucine)

3D Structure for HMDB0242094 (N-Nervonoyl Leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra