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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-24 04:16:15 UTC

Update Date

2021-09-16 22:46:47 UTC

HMDB ID

HMDB0242095

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Nervonoyl Lysine

Description

N-nervonoyl lysine 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 Lysine. 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 Lysine 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 Lysine 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


  Mrv1652308242106262D          

 35 34  0  0  0  0            999 V2000
   14.7099    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   11.3802    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 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
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0242095
     RDKit          3D
N-Nervonoyl Lysine
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.8656    1.3633    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    0.9612    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888    2.0254    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258    1.4904    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524    0.8856   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5296    0.4688   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151   -0.4465   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116   -0.1312   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    0.2981   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612   -0.3861    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213   -1.6408   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.5985   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.3787   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.0724   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.2525    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.1165   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2946   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.5435   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.9756   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.5601   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -1.1785   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.3006   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    0.7041   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    0.3601    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    0.4256    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4820    0.0233    1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8300   -0.3407    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6924   -0.7930    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9952    0.2143   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9008    1.3446   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2737    0.8872    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8308    0.3610   -1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5345    0.7328    2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7265    1.7169    2.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7486    0.5003    2.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965    1.1325    4.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.0031    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8982    2.5044    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8176    0.9443    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6546   -0.0586    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    2.3071    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482    2.8714    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    2.3248    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    0.7638    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -0.0504    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0091    1.5061   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    1.4361   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4203    0.0633   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -1.4196   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8907   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -0.9814   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353    0.7158   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977    1.2828    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.0677    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -2.1828   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3598    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -0.6945   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.4246   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.4691   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.2659   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.7933   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.0996    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    1.3600    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.2143    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.5986    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.6911   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.6400    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -2.0460   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.8777   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.5769   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.4722    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0826   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.6952   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.2879   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -1.5199    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -1.7389   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    0.7480   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    0.6473   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    1.8970   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545    0.5674   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616   -0.0389    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8062   -1.1917    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261   -1.6766   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5959   -1.2962    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3470   -0.3478   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0327    0.6864   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0128    1.9529   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4483    1.9080    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9352    1.6190    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2175   -0.0174    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2254    0.8271   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8235    0.7710   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1634   -0.4637    2.7582 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
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
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 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 35 93  1  0
M  END


  Mrv1652308242106262D          

 35 34  0  0  0  0            999 V2000
   14.7099    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   11.3802    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 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
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242095

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29(33)32-28(30(34)35)25-23-24-27-31/h9-10,28H,2-8,11-27,31H2,1H3,(H,32,33)(H,34,35)

> <INCHI_KEY>
WYBGDXVSFWYLCY-UHFFFAOYSA-N

> <FORMULA>
C30H58N2O3

> <MOLECULAR_WEIGHT>
494.805

> <EXACT_MASS>
494.444743736

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83888641216195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-(tetracos-15-enamido)hexanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
6.519670603395005

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.73582524257047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.953747325033097

> <JCHEM_PKA_STRONGEST_BASIC>
10.2054531362468

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
149.61780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(tetracos-15-enamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242095
     RDKit          3D
N-Nervonoyl Lysine
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.8656    1.3633    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    0.9612    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888    2.0254    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258    1.4904    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524    0.8856   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5296    0.4688   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151   -0.4465   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116   -0.1312   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    0.2981   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612   -0.3861    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213   -1.6408   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.5985   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.3787   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.0724   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.2525    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.1165   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2946   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.5435   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.9756   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.5601   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -1.1785   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.3006   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    0.7041   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    0.3601    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    0.4256    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4820    0.0233    1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8300   -0.3407    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6924   -0.7930    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9952    0.2143   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9008    1.3446   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2737    0.8872    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8308    0.3610   -1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5345    0.7328    2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7265    1.7169    2.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7486    0.5003    2.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965    1.1325    4.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.0031    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8982    2.5044    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8176    0.9443    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6546   -0.0586    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    2.3071    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482    2.8714    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    2.3248    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    0.7638    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -0.0504    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0091    1.5061   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    1.4361   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4203    0.0633   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -1.4196   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8907   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -0.9814   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353    0.7158   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977    1.2828    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.0677    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -2.1828   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3598    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -0.6945   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.4246   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.4691   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.2659   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.7933   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.0996    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    1.3600    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.2143    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.5986    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.6911   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.6400    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -2.0460   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.8777   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.5769   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.4722    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0826   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.6952   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.2879   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -1.5199    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -1.7389   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    0.7480   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    0.6473   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    1.8970   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545    0.5674   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616   -0.0389    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8062   -1.1917    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261   -1.6766   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5959   -1.2962    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3470   -0.3478   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0327    0.6864   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0128    1.9529   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4483    1.9080    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9352    1.6190    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2175   -0.0174    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2254    0.8271   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8235    0.7710   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1634   -0.4637    2.7582 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
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 35 93  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      27.458  14.313   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      26.125  12.003   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  14.313   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.457  15.083   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.125  15.083   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      18.123  12.003   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.797  14.313   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.131  15.083   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.131  16.623   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.465  17.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.465  18.933   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.798  19.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.798  21.243   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    2   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   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0242095
HETATM    1  C1  UNL     1      12.866   1.363   3.529  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.034   0.961   2.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.089   2.025   1.921  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.226   1.490   0.737  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.052   0.886  -0.311  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.530   0.469  -1.599  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.415  -0.446  -1.736  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.012  -0.131  -1.540  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.311   0.298  -0.369  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.261  -0.386   0.168  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.821  -1.641  -0.518  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.545  -1.599  -1.245  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.202  -1.379  -0.677  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.855  -0.072  -0.073  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.531   0.253   0.425  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.277   0.116  -0.361  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.122  -1.295  -0.521  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.319  -1.544  -1.345  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.581  -0.976  -0.681  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.770  -1.560  -1.444  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.080  -1.178  -0.890  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.311   0.301  -0.898  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.691   0.704  -0.479  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.224   0.360   0.813  1.00  0.00           C  
HETATM   25  O1  UNL     1      -6.300   0.426   1.838  1.00  0.00           O  
HETATM   26  N1  UNL     1      -8.482   0.023   1.142  1.00  0.00           N  
HETATM   27  C25 UNL     1      -9.830  -0.341   1.512  1.00  0.00           C  
HETATM   28  C26 UNL     1     -10.692  -0.793   0.384  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.995   0.214  -0.665  1.00  0.00           C  
HETATM   30  C28 UNL     1     -11.901   1.345  -0.275  1.00  0.00           C  
HETATM   31  C29 UNL     1     -13.274   0.887   0.058  1.00  0.00           C  
HETATM   32  N2  UNL     1     -13.831   0.361  -1.237  1.00  0.00           N  
HETATM   33  C30 UNL     1     -10.535   0.733   2.420  1.00  0.00           C  
HETATM   34  O2  UNL     1      -9.727   1.717   2.614  1.00  0.00           O  
HETATM   35  O3  UNL     1     -11.749   0.500   2.815  1.00  0.00           O  
HETATM   36  H1  UNL     1      12.396   1.132   4.488  1.00  0.00           H  
HETATM   37  H2  UNL     1      13.905   1.003   3.435  1.00  0.00           H  
HETATM   38  H3  UNL     1      12.898   2.504   3.479  1.00  0.00           H  
HETATM   39  H4  UNL     1      12.818   0.944   1.442  1.00  0.00           H  
HETATM   40  H5  UNL     1      11.655  -0.059   2.396  1.00  0.00           H  
HETATM   41  H6  UNL     1      10.396   2.307   2.752  1.00  0.00           H  
HETATM   42  H7  UNL     1      11.648   2.871   1.491  1.00  0.00           H  
HETATM   43  H8  UNL     1       9.567   2.325   0.395  1.00  0.00           H  
HETATM   44  H9  UNL     1       9.554   0.764   1.252  1.00  0.00           H  
HETATM   45  H10 UNL     1      11.562  -0.050   0.229  1.00  0.00           H  
HETATM   46  H11 UNL     1      12.009   1.506  -0.400  1.00  0.00           H  
HETATM   47  H12 UNL     1      10.345   1.436  -2.206  1.00  0.00           H  
HETATM   48  H13 UNL     1      11.420   0.063  -2.209  1.00  0.00           H  
HETATM   49  H14 UNL     1       9.674  -1.420  -1.158  1.00  0.00           H  
HETATM   50  H15 UNL     1       9.469  -0.891  -2.812  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.421  -0.981  -2.081  1.00  0.00           H  
HETATM   52  H17 UNL     1       7.735   0.716  -2.335  1.00  0.00           H  
HETATM   53  H18 UNL     1       7.498   1.283   0.123  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.841  -0.068   1.074  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.651  -2.183  -0.995  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.666  -2.360   0.420  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.678  -0.695  -2.045  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.529  -2.425  -1.976  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.501  -1.469  -1.601  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.944  -2.266  -0.045  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.335   0.793  -0.556  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.507  -0.100   0.931  1.00  0.00           H  
HETATM   63  H28 UNL     1       1.563   1.360   0.685  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.293  -0.214   1.439  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.550   0.599   0.278  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.293   0.691  -1.320  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.543  -1.640   0.572  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.660  -2.046  -0.606  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.228  -0.878  -2.297  1.00  0.00           H  
HETATM   70  H35 UNL     1      -1.499  -2.577  -1.683  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.603  -1.472   0.316  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.583   0.083  -0.660  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.685  -2.695  -1.310  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.711  -1.288  -2.497  1.00  0.00           H  
HETATM   75  H40 UNL     1      -5.073  -1.520   0.233  1.00  0.00           H  
HETATM   76  H41 UNL     1      -5.887  -1.739  -1.383  1.00  0.00           H  
HETATM   77  H42 UNL     1      -4.545   0.748  -0.207  1.00  0.00           H  
HETATM   78  H43 UNL     1      -5.207   0.647  -1.960  1.00  0.00           H  
HETATM   79  H44 UNL     1      -6.577   1.897  -0.412  1.00  0.00           H  
HETATM   80  H45 UNL     1      -7.454   0.567  -1.277  1.00  0.00           H  
HETATM   81  H46 UNL     1      -8.162  -0.039   2.447  1.00  0.00           H  
HETATM   82  H47 UNL     1      -9.806  -1.192   2.250  1.00  0.00           H  
HETATM   83  H48 UNL     1     -10.126  -1.677  -0.109  1.00  0.00           H  
HETATM   84  H49 UNL     1     -11.596  -1.296   0.799  1.00  0.00           H  
HETATM   85  H50 UNL     1     -11.347  -0.348  -1.570  1.00  0.00           H  
HETATM   86  H51 UNL     1     -10.033   0.686  -1.017  1.00  0.00           H  
HETATM   87  H52 UNL     1     -12.013   1.953  -1.248  1.00  0.00           H  
HETATM   88  H53 UNL     1     -11.448   1.908   0.515  1.00  0.00           H  
HETATM   89  H54 UNL     1     -13.935   1.619   0.489  1.00  0.00           H  
HETATM   90  H55 UNL     1     -13.218  -0.017   0.727  1.00  0.00           H  
HETATM   91  H56 UNL     1     -13.225   0.827  -2.011  1.00  0.00           H  
HETATM   92  H57 UNL     1     -14.823   0.771  -1.275  1.00  0.00           H  
HETATM   93  H58 UNL     1     -12.163  -0.464   2.758  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   10   53
CONECT   10   11   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   25   26
CONECT   26   27   81
CONECT   27   28   33   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   91   92
CONECT   33   34   34   35
CONECT   35   93
END

HMDB0242095
     RDKit          3D
N-Nervonoyl Lysine
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.8656    1.3633    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    0.9612    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888    2.0254    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258    1.4904    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524    0.8856   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5296    0.4688   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151   -0.4465   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116   -0.1312   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    0.2981   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612   -0.3861    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213   -1.6408   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.5985   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.3787   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.0724   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.2525    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.1165   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2946   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.5435   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.9756   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.5601   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -1.1785   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.3006   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    0.7041   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    0.3601    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    0.4256    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4820    0.0233    1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8300   -0.3407    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6924   -0.7930    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9952    0.2143   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9008    1.3446   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2737    0.8872    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8308    0.3610   -1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5345    0.7328    2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7265    1.7169    2.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7486    0.5003    2.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965    1.1325    4.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.0031    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8982    2.5044    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8176    0.9443    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6546   -0.0586    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    2.3071    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482    2.8714    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    2.3248    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    0.7638    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -0.0504    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0091    1.5061   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    1.4361   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4203    0.0633   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -1.4196   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8907   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -0.9814   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353    0.7158   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977    1.2828    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.0677    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -2.1828   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3598    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -0.6945   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.4246   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.4691   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.2659   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.7933   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.0996    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    1.3600    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.2143    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.5986    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.6911   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.6400    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -2.0460   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -0.8777   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.5769   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.4722    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0826   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.6952   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.2879   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -1.5199    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -1.7389   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    0.7480   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072    0.6473   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    1.8970   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545    0.5674   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616   -0.0389    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8062   -1.1917    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261   -1.6766   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5959   -1.2962    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3470   -0.3478   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0327    0.6864   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0128    1.9529   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4483    1.9080    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9352    1.6190    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2175   -0.0174    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2254    0.8271   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8235    0.7710   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1634   -0.4637    2.7582 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
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 35 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₈N₂O₃

Average Molecular Weight

494.805

Monoisotopic Molecular Weight

494.444743736

IUPAC Name

6-amino-2-(tetracos-15-enamido)hexanoic acid

Traditional Name

6-amino-2-(tetracos-15-enamido)hexanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H58N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29(33)32-28(30(34)35)25-23-24-27-31/h9-10,28H,2-8,11-27,31H2,1H3,(H,32,33)(H,34,35)

InChI Key

WYBGDXVSFWYLCY-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	4.49	ALOGPS
logP	6.52	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	149.62 m³·mol⁻¹	ChemAxon
Polarizability	64.84 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]+	229.026	30932474
DeepCCS	[M-H]-	226.476	30932474
DeepCCS	[M-2H]-	259.678	30932474
DeepCCS	[M+Na]+	235.488	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Nervonoyl Lysine	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN)C(O)=O	4130.8	Standard polar	33892256
N-Nervonoyl Lysine	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN)C(O)=O	3616.4	Standard non polar	33892256
N-Nervonoyl Lysine	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN)C(O)=O	3889.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Nervonoyl Lysine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4016.4	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	3865.2	Standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	4144.9	Standard polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3887.4	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3727.5	Standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4813.7	Standard polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3984.9	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3869.1	Standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4323.7	Standard polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #4	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4236.6	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #4	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3924.0	Standard non polar	33892256
N-Nervonoyl Lysine,2TMS,isomer #4	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4440.8	Standard polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3910.8	Semi standard non polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3829.7	Standard non polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3915.3	Standard polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4195.7	Semi standard non polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3861.7	Standard non polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4013.4	Standard polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4175.8	Semi standard non polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3882.8	Standard non polar	33892256
N-Nervonoyl Lysine,3TMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4204.1	Standard polar	33892256
N-Nervonoyl Lysine,4TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4161.1	Semi standard non polar	33892256
N-Nervonoyl Lysine,4TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3871.1	Standard non polar	33892256
N-Nervonoyl Lysine,4TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3844.3	Standard polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4517.1	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4094.5	Standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4206.6	Standard polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4405.7	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3989.4	Standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4734.2	Standard polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4515.2	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4097.1	Standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4365.3	Standard polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #4	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4667.8	Semi standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #4	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4138.7	Standard non polar	33892256
N-Nervonoyl Lysine,2TBDMS,isomer #4	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4449.0	Standard polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4677.1	Semi standard non polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4223.1	Standard non polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4124.6	Standard polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4888.0	Semi standard non polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4242.9	Standard non polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4152.4	Standard polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4872.7	Semi standard non polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4259.4	Standard non polar	33892256
N-Nervonoyl Lysine,3TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4317.9	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 Lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9434300000-191d4c2bd26f032eb745	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Nervonoyl Lysine 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 Lysine 10V, Positive-QTOF	splash10-0002-0200900000-1d77f83ad5fbd7a1c3f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Lysine 20V, Positive-QTOF	splash10-001j-1902200000-998239d87a1c6f095563	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Lysine 40V, Positive-QTOF	splash10-0a4j-9500000000-8c8d15aa1bf262ec4df3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Lysine 10V, Negative-QTOF	splash10-0006-0000900000-25bcf92718ef9eef06da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Lysine 20V, Negative-QTOF	splash10-0006-1400900000-bda11d7cf04d1b05ec33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nervonoyl Lysine 40V, Negative-QTOF	splash10-0f6y-9802000000-ec21c293fa600c4ccda2	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 ]
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Showing metabocard for N-Nervonoyl Lysine (HMDB0242095)

MOL for HMDB0242095 (N-Nervonoyl Lysine)

3D MOL for HMDB0242095 (N-Nervonoyl Lysine)

3D SDF for HMDB0242095 (N-Nervonoyl Lysine)

3D-SDF for HMDB0242095 (N-Nervonoyl Lysine)

PDB for HMDB0242095 (N-Nervonoyl Lysine)

3D PDB for HMDB0242095 (N-Nervonoyl Lysine)

SMILES for HMDB0242095 (N-Nervonoyl Lysine)

INCHI for HMDB0242095 (N-Nervonoyl Lysine)

Structure for HMDB0242095 (N-Nervonoyl Lysine)

3D Structure for HMDB0242095 (N-Nervonoyl Lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra