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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:44:54 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062343

Secondary Accession Numbers

HMDB62343

Metabolite Identification

Common Name

N-Stearoyl tyrosine

Description

N-stearoyl tyrosine 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 Stearic acid amide of Tyrosine. 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-Stearoyl tyrosine 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-Stearoyl tyrosine is therefore classified as a 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


  Mrv1652303161704442D          

 33 33  0  0  1  0            999 V2000
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0062343
     RDKit          3D
N-Stearoyl tyrosine
 77 77  0  0  0  0  0  0  0  0999 V2000
   -9.1499   -0.3922   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0391   -0.7300   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680   -2.0277   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -2.2322   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.4676   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605   -0.0151   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5616   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -0.0048    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.2701   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2639    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.3699    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.8359    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.4285    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.2831    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.9351    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.9135    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    1.5849    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.5692    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    2.1550    2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.0456    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.4205   -0.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8043    0.3190   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -0.4985   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.2101   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.4792    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -1.8508    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897   -2.5346    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176   -2.5044   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816   -1.8666   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.9376   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.6281   -1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.5615    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9877    0.6983    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016   -0.9074    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630   -0.5967    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1266   -0.8839   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6398    0.1406   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -2.2566   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0597   -2.8336   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -2.1253   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -3.3652   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.9849   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -1.6825   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.2598   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.5406   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.5491    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.6743   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.1241    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    0.3682    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.3305   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.2839   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.3583    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.0455   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.1329    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.0510    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    2.1803    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    2.3211    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    3.5379    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    1.9886   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    2.7698    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    2.9669    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.4886    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.2982    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.4056    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -0.1416    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.0648   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.6497    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    3.1459    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.0184   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    1.3182   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -0.2610   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    1.2748    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    0.0822    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -2.6479    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119   -3.5736   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -2.3718   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -1.9323    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
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 13 59  1  0
 14 60  1  0
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 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 19 68  1  0
 21 69  1  6
 22 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 32 77  1  0
M  END


  Mrv1652303161704442D          

 33 33  0  0  1  0            999 V2000
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062343

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CC1=CC=C(O)C=C1)(N=C(O)CCCCCCCCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32)/t25-/m0/s1

> <INCHI_KEY>
YKWCFTGLODSOSB-VWLOTQADSA-N

> <FORMULA>
C27H45NO4

> <MOLECULAR_WEIGHT>
447.66

> <EXACT_MASS>
447.334858933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67828539378786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxyoctadecylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
8.781566283333333

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.941309507589882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.906035432484191

> <JCHEM_PKA_STRONGEST_BASIC>
1.337911250925892

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
130.7046

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1-hydroxyoctadecylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062343
     RDKit          3D
N-Stearoyl tyrosine
 77 77  0  0  0  0  0  0  0  0999 V2000
   -9.1499   -0.3922   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0391   -0.7300   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680   -2.0277   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -2.2322   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.4676   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605   -0.0151   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5616   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -0.0048    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.2701   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2639    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.3699    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.8359    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.4285    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.2831    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.9351    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.9135    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    1.5849    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.5692    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    2.1550    2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.0456    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.4205   -0.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8043    0.3190   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -0.4985   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.2101   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.4792    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -1.8508    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897   -2.5346    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176   -2.5044   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816   -1.8666   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.9376   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.6281   -1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.5615    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9877    0.6983    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016   -0.9074    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630   -0.5967    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1266   -0.8839   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6398    0.1406   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -2.2566   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0597   -2.8336   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -2.1253   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -3.3652   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.9849   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -1.6825   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.2598   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.5406   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.5491    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.6743   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.1241    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    0.3682    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.3305   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.2839   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.3583    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.0455   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.1329    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.0510    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    2.1803    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    2.3211    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    3.5379    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    1.9886   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    2.7698    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    2.9669    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.4886    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.2982    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.4056    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -0.1416    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.0648   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.6497    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    3.1459    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.0184   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    1.3182   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -0.2610   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    1.2748    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    0.0822    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -2.6479    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119   -3.5736   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -2.3718   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -1.9323    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 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
 19 68  1  0
 21 69  1  6
 22 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 32 77  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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                                                            
CONECT   31    2   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0062343
HETATM    1  C1  UNL     1      -9.150  -0.392  -0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.039  -0.730  -1.554  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.368  -2.028  -1.775  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.983  -2.232  -1.323  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.889  -1.468  -1.910  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.760  -0.015  -1.790  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.638   0.562  -0.429  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.457  -0.005   0.296  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.183   0.270  -0.391  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.975  -0.264   0.312  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.867   0.370   1.684  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.761   1.836   1.646  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.654   2.428   0.904  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.722   2.283   1.376  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.264   0.935   1.514  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.753   0.913   1.897  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.534   1.585   0.814  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.992   1.569   1.125  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.400   2.155   2.315  1.00  0.00           O  
HETATM   20  N1  UNL     1       5.817   1.046   0.338  1.00  0.00           N  
HETATM   21  C19 UNL     1       5.511   0.420  -0.904  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.804   0.319  -1.725  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.775  -0.498  -0.932  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.593   0.210  -0.056  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.509  -0.479   0.701  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.649  -1.851   0.625  1.00  0.00           C  
HETATM   27  O2  UNL     1      10.590  -2.535   1.406  1.00  0.00           O  
HETATM   28  C25 UNL     1       8.818  -2.504  -0.254  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.882  -1.867  -1.038  1.00  0.00           C  
HETATM   30  C27 UNL     1       4.953  -0.938  -0.755  1.00  0.00           C  
HETATM   31  O3  UNL     1       4.592  -1.628  -1.744  1.00  0.00           O  
HETATM   32  O4  UNL     1       4.782  -1.562   0.493  1.00  0.00           O  
HETATM   33  H1  UNL     1      -8.988   0.698   0.067  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.402  -0.907   0.549  1.00  0.00           H  
HETATM   35  H3  UNL     1     -10.163  -0.597   0.293  1.00  0.00           H  
HETATM   36  H4  UNL     1     -10.127  -0.884  -1.883  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.640   0.141  -2.078  1.00  0.00           H  
HETATM   38  H6  UNL     1      -8.399  -2.257  -2.905  1.00  0.00           H  
HETATM   39  H7  UNL     1      -9.060  -2.834  -1.361  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.980  -2.125  -0.187  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.788  -3.365  -1.447  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.916  -1.985  -1.607  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.871  -1.683  -3.045  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.776   0.260  -2.319  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.513   0.541  -2.396  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.532   0.549   0.200  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.429   1.674  -0.591  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.536  -1.124   0.410  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.536   0.368   1.342  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.024   1.330  -0.673  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.208  -0.284  -1.380  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.059  -1.358   0.468  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.064  -0.046  -0.253  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.099  -0.133   2.246  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.834   0.051   2.237  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.793   2.180   2.731  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.711   2.321   1.248  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.874   3.538   0.657  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.638   1.989  -0.180  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.755   2.770   2.421  1.00  0.00           H  
HETATM   61  H29 UNL     1       1.379   2.967   0.744  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.801   0.489   2.457  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.113   0.298   0.648  1.00  0.00           H  
HETATM   64  H32 UNL     1       2.837   1.406   2.889  1.00  0.00           H  
HETATM   65  H33 UNL     1       3.020  -0.142   2.042  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.305   1.065  -0.128  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.279   2.650   0.643  1.00  0.00           H  
HETATM   68  H36 UNL     1       5.506   3.146   2.447  1.00  0.00           H  
HETATM   69  H37 UNL     1       4.773   1.018  -1.500  1.00  0.00           H  
HETATM   70  H38 UNL     1       7.175   1.318  -1.959  1.00  0.00           H  
HETATM   71  H39 UNL     1       6.605  -0.261  -2.653  1.00  0.00           H  
HETATM   72  H40 UNL     1       8.543   1.275   0.057  1.00  0.00           H  
HETATM   73  H41 UNL     1      10.156   0.082   1.391  1.00  0.00           H  
HETATM   74  H42 UNL     1      11.515  -2.648   0.980  1.00  0.00           H  
HETATM   75  H43 UNL     1       8.912  -3.574  -0.326  1.00  0.00           H  
HETATM   76  H44 UNL     1       7.226  -2.372  -1.731  1.00  0.00           H  
HETATM   77  H45 UNL     1       3.841  -1.932   0.655  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   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   20   20
CONECT   19   68
CONECT   20   21
CONECT   21   22   30   69
CONECT   22   23   70   71
CONECT   23   24   24   29
CONECT   24   25   72
CONECT   25   26   26   73
CONECT   26   27   28
CONECT   27   74
CONECT   28   29   29   75
CONECT   29   76
CONECT   30   31   31   32
CONECT   32   77
END

HMDB0062343
     RDKit          3D
N-Stearoyl tyrosine
 77 77  0  0  0  0  0  0  0  0999 V2000
   -9.1499   -0.3922   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0391   -0.7300   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680   -2.0277   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -2.2322   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.4676   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605   -0.0151   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5616   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -0.0048    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.2701   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.2639    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.3699    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    1.8359    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.4285    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.2831    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.9351    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.9135    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    1.5849    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.5692    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    2.1550    2.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.0456    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.4205   -0.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8043    0.3190   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -0.4985   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.2101   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.4792    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -1.8508    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897   -2.5346    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176   -2.5044   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816   -1.8666   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.9376   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.6281   -1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.5615    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9877    0.6983    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016   -0.9074    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630   -0.5967    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1266   -0.8839   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6398    0.1406   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -2.2566   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0597   -2.8336   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803   -2.1253   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -3.3652   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -1.9849   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -1.6825   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.2598   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    0.5406   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.5491    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.6743   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -1.1241    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    0.3682    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237    1.3305   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.2839   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.3583    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.0455   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.1329    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.0510    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    2.1803    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    2.3211    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    3.5379    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    1.9886   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    2.7698    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    2.9669    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.4886    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.2982    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.4056    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -0.1416    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.0648   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.6497    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    3.1459    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.0184   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    1.3182   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -0.2610   -2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430    1.2748    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    0.0822    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -2.6479    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119   -3.5736   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -2.3718   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -1.9323    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
 29 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 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
 19 68  1  0
 21 69  1  6
 22 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 32 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dipotassium N-stearoyltyrosinate	MeSH
N-Stearoyltyrosine dipotassium	MeSH

Chemical Formula

C₂₇H₄₅NO₄

Average Molecular Weight

447.66

Monoisotopic Molecular Weight

447.334858933

IUPAC Name

(2S)-2-[(1-hydroxyoctadecylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(1-hydroxyoctadecylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CC1=CC=C(O)C=C1)(N=C(O)CCCCCCCCCCCCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32)/t25-/m0/s1

InChI Key

YKWCFTGLODSOSB-VWLOTQADSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acyl amines (LMFA08020100 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062343)

Process

Not Available

Role

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	0.0002 g/l	ALOGPS
LogP	7.74	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.38	ALOGPS
logP	8.78	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	1.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	130.7 m³·mol⁻¹	ChemAxon
Polarizability	55.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.181	31661259
DarkChem	[M-H]-	213.324	31661259
DeepCCS	[M+H]+	203.537	30932474
DeepCCS	[M-H]-	201.179	30932474
DeepCCS	[M-2H]-	235.071	30932474
DeepCCS	[M+Na]+	210.298	30932474
AllCCS	[M+H]+	218.9	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	220.9	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	217.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.27 minutes	32390414
Predicted by Siyang on May 30, 2022	22.6341 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3424.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	406.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	711.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1107.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	877.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2205.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	751.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2061.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	746.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	542.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	520.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Stearoyl tyrosine	[H][C@@](CC1=CC=C(O)C=C1)(N=C(O)CCCCCCCCCCCCCCCCC)C(O)=O	4329.8	Standard polar	33892256
N-Stearoyl tyrosine	[H][C@@](CC1=CC=C(O)C=C1)(N=C(O)CCCCCCCCCCCCCCCCC)C(O)=O	3198.6	Standard non polar	33892256
N-Stearoyl tyrosine	[H][C@@](CC1=CC=C(O)C=C1)(N=C(O)CCCCCCCCCCCCCCCCC)C(O)=O	3619.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Stearoyl tyrosine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3749.6	Semi standard non polar	33892256
N-Stearoyl tyrosine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3651.4	Semi standard non polar	33892256
N-Stearoyl tyrosine,1TMS,isomer #3	CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3625.5	Semi standard non polar	33892256
N-Stearoyl tyrosine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3610.4	Semi standard non polar	33892256
N-Stearoyl tyrosine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3591.4	Semi standard non polar	33892256
N-Stearoyl tyrosine,2TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3556.5	Semi standard non polar	33892256
N-Stearoyl tyrosine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3592.5	Semi standard non polar	33892256
N-Stearoyl tyrosine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3995.4	Semi standard non polar	33892256
N-Stearoyl tyrosine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3882.4	Semi standard non polar	33892256
N-Stearoyl tyrosine,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3884.3	Semi standard non polar	33892256
N-Stearoyl tyrosine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	4126.8	Semi standard non polar	33892256
N-Stearoyl tyrosine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4136.7	Semi standard non polar	33892256
N-Stearoyl tyrosine,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4036.9	Semi standard non polar	33892256
N-Stearoyl tyrosine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4329.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyl tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdl-7951300000-3d80d231af3786b6a2cd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyl tyrosine GC-MS (3 TMS) - 70eV, Positive	splash10-0002-7710297000-482e0c1b58e2487e3de5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyl tyrosine 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-Stearoyl tyrosine 10V, Positive-QTOF	splash10-001i-0800900000-3c89d39b2f043c1a3da4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 20V, Positive-QTOF	splash10-001i-0920100000-081b073aa91775f1dee5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 40V, Positive-QTOF	splash10-0a59-2900000000-4a0c9b95fe2ea118975b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 10V, Negative-QTOF	splash10-0002-0001900000-7e9e9dc759f518cd4e59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 20V, Negative-QTOF	splash10-0fus-1585900000-7d74aa4ab04b08346d16	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 40V, Negative-QTOF	splash10-000x-9630000000-bf5371b592f8ba02145e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 10V, Negative-QTOF	splash10-0002-0500900000-2670b065df87279dafc0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 20V, Negative-QTOF	splash10-014j-2911300000-f98460fe8b9d10e767ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 40V, Negative-QTOF	splash10-00rx-7931000000-2473344c224a83d67c8a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 10V, Positive-QTOF	splash10-001i-1930800000-fc8adc777c4295c300b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 20V, Positive-QTOF	splash10-0a59-4920100000-7e638c29cfed6e43fc86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl tyrosine 40V, Positive-QTOF	splash10-0a4l-9800000000-7f5ca15dd2762689cceb	2021-09-24	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

6710116

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-Stearoyl tyrosine (HMDB0062343)

MOL for HMDB0062343 (N-Stearoyl tyrosine)

3D MOL for HMDB0062343 (N-Stearoyl tyrosine)

3D SDF for HMDB0062343 (N-Stearoyl tyrosine)

3D-SDF for HMDB0062343 (N-Stearoyl tyrosine)

PDB for HMDB0062343 (N-Stearoyl tyrosine)

3D PDB for HMDB0062343 (N-Stearoyl tyrosine)

SMILES for HMDB0062343 (N-Stearoyl tyrosine)

INCHI for HMDB0062343 (N-Stearoyl tyrosine)

Structure for HMDB0062343 (N-Stearoyl tyrosine)

3D Structure for HMDB0062343 (N-Stearoyl tyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra