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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:06 UTC

Update Date

2022-03-06 23:24:14 UTC

HMDB ID

HMDB0240729

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d18:0/20:4)

Description

N-arachidonoylsphinganine, also known as cer(D18:0/20:4N-6) or dhcer C20:4(N-6), belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid. N-arachidonoylsphinganine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652311012019422D          

 42 41  0  0  1  0            999 V2000
   11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3776   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0921   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0240729
     RDKit          3D
Cer(d18:0/20:4)
111110  0  0  0  0  0  0  0  0999 V2000
   14.8844    0.6609    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480    1.4201    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6698    0.6956    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152    1.3217    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5606    1.3901    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302    0.0869    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -0.4282    3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950    0.2837    2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   -0.6433    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.3936    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    0.8309   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.2924   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    0.5075   -2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.2803   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    0.3764   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    0.2038   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.8280   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.0782   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.0942   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -0.6293   -2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    0.5467   -2.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4383   -2.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.9015   -3.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1779   -2.0990   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -2.6748   -4.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -0.2979   -2.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7990   -1.2789   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.7723   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.5368   -3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.1000   -3.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -1.3324   -2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.3088   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -0.3110   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814   -0.2063    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738    0.8398    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275    1.1072    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442   -0.0442    3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4910   -0.6536    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6570    0.2672    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0347    0.8093    3.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4313   -0.2425    4.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6065   -1.0726    4.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6423    1.2635    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7751   -0.3047    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313    0.5255    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1765    1.3927    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7404    2.4647    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5559   -0.3619    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976    0.6954    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734    2.4003    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7568    0.8142    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    2.0339    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2484    1.9452    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   -0.5357    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1009   -1.4301    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    1.2676    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.3873    3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.6274    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -1.1612    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566    1.4798    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3014   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -0.3030   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0683   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550    2.0190   -3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8837   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.1619   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5012   -4.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.4901   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    1.5799   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.5614   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.5934   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -1.9134   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.6566   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.3876   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1164   -3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -1.9614   -4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.9278   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.7564   -4.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.2880   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.4796   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    1.7088   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    1.1614   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.6385   -3.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.2227   -4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -0.2588   -4.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623    0.7279   -3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -1.6841   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -2.1692   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790   -2.3183   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.2349   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966    0.6904   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664   -0.5642   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868    0.0122    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -1.1591    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3172    0.4955    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    1.7955    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4541    1.9381    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8076    1.4753    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4863   -0.8487    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    0.3146    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3452   -1.1292    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7786   -1.4853    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5313    1.0517    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5330   -0.3447    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8621    1.5470    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1801    1.3685    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5684   -0.9010    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7047    0.3325    5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0161   -0.8039    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4527   -0.9202    5.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3660   -2.1701    4.4271 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
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 25 78  1  0
 26 79  1  1
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
M  END


  Mrv1652311012019422D          

 42 41  0  0  1  0            999 V2000
   11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3776   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0921   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240729

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1

> <INCHI_KEY>
NXKPWQUXGKASPM-AJIQFNDCSA-N

> <FORMULA>
C38H69NO3

> <MOLECULAR_WEIGHT>
587.974

> <EXACT_MASS>
587.527745086

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.37122194525276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
11.401957373666667

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.479097801224114

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.786380081396949

> <JCHEM_PKA_STRONGEST_BASIC>
-1.048483270279645

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
187.68349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240729
     RDKit          3D
Cer(d18:0/20:4)
111110  0  0  0  0  0  0  0  0999 V2000
   14.8844    0.6609    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480    1.4201    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6698    0.6956    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152    1.3217    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5606    1.3901    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302    0.0869    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -0.4282    3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950    0.2837    2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   -0.6433    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.3936    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    0.8309   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.2924   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    0.5075   -2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.2803   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    0.3764   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    0.2038   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.8280   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.0782   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.0942   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -0.6293   -2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    0.5467   -2.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4383   -2.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.9015   -3.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1779   -2.0990   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -2.6748   -4.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -0.2979   -2.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7990   -1.2789   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0871   -0.3110   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814   -0.2063    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738    0.8398    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275    1.1072    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442   -0.0442    3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4910   -0.6536    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6570    0.2672    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0347    0.8093    3.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4313   -0.2425    4.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6065   -1.0726    4.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6423    1.2635    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7751   -0.3047    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313    0.5255    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1765    1.3927    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7404    2.4647    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5559   -0.3619    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976    0.6954    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734    2.4003    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7568    0.8142    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    2.0339    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2484    1.9452    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   -0.5357    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1009   -1.4301    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    1.2676    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.3873    3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.6274    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -1.1612    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566    1.4798    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3014   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -0.3030   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0683   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550    2.0190   -3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8837   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.1619   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5012   -4.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.4901   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    1.5799   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.5614   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.5934   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -1.9134   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.6566   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.3876   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1164   -3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -1.9614   -4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.9278   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.7564   -4.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.2880   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.4796   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8639    1.1614   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.6385   -3.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.2227   -4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7966    0.6904   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7092   -1.1591    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3172    0.4955    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4863   -0.8487    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    0.3146    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3452   -1.1292    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7786   -1.4853    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5313    1.0517    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5330   -0.3447    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8621    1.5470    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1801    1.3685    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5684   -0.9010    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7047    0.3325    5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0161   -0.8039    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4527   -0.9202    5.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3660   -2.1701    4.4271 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 22 74  1  0
 23 75  1  6
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  1
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0      21.766 -14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100 -13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434 -14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101 -14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435 -13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768 -14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436 -14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769 -13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.103 -14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.437 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.770 -14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.104 -13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.438 -14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.772 -13.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      41.772 -11.797   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      43.105 -14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.105 -15.647   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      44.439 -16.417   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      44.439 -13.337   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      45.773 -15.647   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      47.106 -13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.440 -14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.774 -13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.107 -14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.441 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.441 -11.797   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.775 -11.027   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.775  -9.487   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      52.441  -8.717   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.441  -7.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.107  -6.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.774  -7.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.440  -6.407   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      47.106  -7.177   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      47.106  -8.717   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.773  -9.487   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.773 -11.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.439 -11.797   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.105 -11.027   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0240729
HETATM    1  C1  UNL     1      14.884   0.661   2.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.548   1.420   1.996  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.670   0.696   1.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.315   1.322   0.826  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.561   1.390   2.118  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.330   0.087   2.750  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.157  -0.428   3.010  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.895   0.284   2.668  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.114  -0.643   1.810  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.813  -0.394   0.588  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.191   0.831  -0.166  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.996   0.292  -1.312  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.667   0.507  -2.537  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.519   1.280  -2.981  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.600   0.376  -3.721  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.341   0.204  -3.385  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.617   0.828  -2.285  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.032  -0.078  -1.257  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.048  -1.094  -1.669  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.820  -0.629  -2.322  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.800   0.547  -2.816  1.00  0.00           O  
HETATM   22  N1  UNL     1      -0.356  -1.438  -2.426  1.00  0.00           N  
HETATM   23  C21 UNL     1      -1.545  -0.902  -3.117  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.178  -2.099  -3.768  1.00  0.00           C  
HETATM   25  O2  UNL     1      -1.255  -2.675  -4.674  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.423  -0.298  -2.007  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.799  -1.279  -1.183  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.297   0.772  -2.504  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.295   0.537  -3.535  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.586  -0.100  -3.409  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.924  -1.332  -2.703  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.008  -1.309  -1.215  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.087  -0.311  -0.808  1.00  0.00           C  
HETATM   34  C30 UNL     1      -7.281  -0.206   0.682  1.00  0.00           C  
HETATM   35  C31 UNL     1      -8.374   0.840   0.874  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.727   1.107   2.289  1.00  0.00           C  
HETATM   37  C33 UNL     1      -9.244  -0.044   3.076  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.491  -0.654   2.522  1.00  0.00           C  
HETATM   39  C35 UNL     1     -11.657   0.267   2.416  1.00  0.00           C  
HETATM   40  C36 UNL     1     -12.035   0.809   3.751  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.431  -0.243   4.760  1.00  0.00           C  
HETATM   42  C38 UNL     1     -13.606  -1.073   4.357  1.00  0.00           C  
HETATM   43  H1  UNL     1      15.642   1.264   2.580  1.00  0.00           H  
HETATM   44  H2  UNL     1      14.775  -0.305   2.537  1.00  0.00           H  
HETATM   45  H3  UNL     1      15.231   0.525   1.003  1.00  0.00           H  
HETATM   46  H4  UNL     1      13.176   1.393   3.046  1.00  0.00           H  
HETATM   47  H5  UNL     1      13.740   2.465   1.709  1.00  0.00           H  
HETATM   48  H6  UNL     1      12.556  -0.362   1.360  1.00  0.00           H  
HETATM   49  H7  UNL     1      13.198   0.695   0.034  1.00  0.00           H  
HETATM   50  H8  UNL     1      11.473   2.400   0.511  1.00  0.00           H  
HETATM   51  H9  UNL     1      10.757   0.814   0.021  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.668   2.034   2.029  1.00  0.00           H  
HETATM   53  H11 UNL     1      11.248   1.945   2.848  1.00  0.00           H  
HETATM   54  H12 UNL     1      11.198  -0.536   3.045  1.00  0.00           H  
HETATM   55  H13 UNL     1       9.101  -1.430   3.498  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.976   1.268   2.271  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.309   0.387   3.643  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.780  -1.627   2.278  1.00  0.00           H  
HETATM   59  H17 UNL     1       6.217  -1.161   0.051  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.857   1.480   0.411  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.248   1.301  -0.461  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.890  -0.303  -1.014  1.00  0.00           H  
HETATM   63  H21 UNL     1       8.308   0.068  -3.355  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.955   2.019  -3.756  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.981   1.884  -2.282  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.013  -0.162  -4.579  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.775  -0.501  -4.016  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.786   1.490  -2.689  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.231   1.580  -1.711  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.552   0.561  -0.444  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.863  -0.593  -0.677  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.549  -1.913  -2.276  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.718  -1.657  -0.739  1.00  0.00           H  
HETATM   74  H32 UNL     1      -0.339  -2.388  -2.006  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.183  -0.116  -3.782  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.152  -1.961  -4.210  1.00  0.00           H  
HETATM   77  H35 UNL     1      -2.322  -2.928  -3.004  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.366  -2.756  -4.254  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.615   0.288  -1.379  1.00  0.00           H  
HETATM   80  H38 UNL     1      -2.228  -1.480  -0.423  1.00  0.00           H  
HETATM   81  H39 UNL     1      -2.666   1.709  -2.739  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.864   1.161  -1.583  1.00  0.00           H  
HETATM   83  H41 UNL     1      -4.560   1.639  -3.905  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.781   0.223  -4.533  1.00  0.00           H  
HETATM   85  H43 UNL     1      -5.936  -0.259  -4.535  1.00  0.00           H  
HETATM   86  H44 UNL     1      -6.362   0.728  -3.161  1.00  0.00           H  
HETATM   87  H45 UNL     1      -6.941  -1.684  -3.068  1.00  0.00           H  
HETATM   88  H46 UNL     1      -5.246  -2.169  -3.032  1.00  0.00           H  
HETATM   89  H47 UNL     1      -6.479  -2.318  -0.939  1.00  0.00           H  
HETATM   90  H48 UNL     1      -5.130  -1.235  -0.617  1.00  0.00           H  
HETATM   91  H49 UNL     1      -6.797   0.690  -1.229  1.00  0.00           H  
HETATM   92  H50 UNL     1      -8.066  -0.564  -1.260  1.00  0.00           H  
HETATM   93  H51 UNL     1      -6.387   0.012   1.260  1.00  0.00           H  
HETATM   94  H52 UNL     1      -7.709  -1.159   1.071  1.00  0.00           H  
HETATM   95  H53 UNL     1      -9.317   0.495   0.354  1.00  0.00           H  
HETATM   96  H54 UNL     1      -8.101   1.795   0.388  1.00  0.00           H  
HETATM   97  H55 UNL     1      -9.454   1.938   2.305  1.00  0.00           H  
HETATM   98  H56 UNL     1      -7.808   1.475   2.802  1.00  0.00           H  
HETATM   99  H57 UNL     1      -8.486  -0.849   3.189  1.00  0.00           H  
HETATM  100  H58 UNL     1      -9.454   0.315   4.102  1.00  0.00           H  
HETATM  101  H59 UNL     1     -10.345  -1.129   1.531  1.00  0.00           H  
HETATM  102  H60 UNL     1     -10.779  -1.485   3.211  1.00  0.00           H  
HETATM  103  H61 UNL     1     -11.531   1.052   1.643  1.00  0.00           H  
HETATM  104  H62 UNL     1     -12.533  -0.345   2.050  1.00  0.00           H  
HETATM  105  H63 UNL     1     -12.862   1.547   3.622  1.00  0.00           H  
HETATM  106  H64 UNL     1     -11.180   1.368   4.226  1.00  0.00           H  
HETATM  107  H65 UNL     1     -11.568  -0.901   5.006  1.00  0.00           H  
HETATM  108  H66 UNL     1     -12.705   0.333   5.698  1.00  0.00           H  
HETATM  109  H67 UNL     1     -14.016  -0.804   3.365  1.00  0.00           H  
HETATM  110  H68 UNL     1     -14.453  -0.920   5.080  1.00  0.00           H  
HETATM  111  H69 UNL     1     -13.366  -2.170   4.427  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9   56   57
CONECT    9   10   10   58
CONECT   10   11   59
CONECT   11   12   60   61
CONECT   12   13   13   62
CONECT   13   14   63
CONECT   14   15   64   65
CONECT   15   16   16   66
CONECT   16   17   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   21   22
CONECT   22   23   74
CONECT   23   24   26   75
CONECT   24   25   76   77
CONECT   25   78
CONECT   26   27   28   79
CONECT   27   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42  109  110  111
END

HMDB0240729
     RDKit          3D
Cer(d18:0/20:4)
111110  0  0  0  0  0  0  0  0999 V2000
   14.8844    0.6609    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480    1.4201    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6698    0.6956    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152    1.3217    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5606    1.3901    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302    0.0869    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -0.4282    3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950    0.2837    2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   -0.6433    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -0.3936    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    0.8309   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.2924   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    0.5075   -2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.2803   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    0.3764   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    0.2038   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.8280   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.0782   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.0942   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -0.6293   -2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    0.5467   -2.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4383   -2.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.9015   -3.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1779   -2.0990   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -2.6748   -4.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -0.2979   -2.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7990   -1.2789   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.7723   -2.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    0.5368   -3.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.1000   -3.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -1.3324   -2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -1.3088   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -0.3110   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814   -0.2063    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738    0.8398    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275    1.1072    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442   -0.0442    3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4910   -0.6536    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6570    0.2672    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0347    0.8093    3.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4313   -0.2425    4.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6065   -1.0726    4.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6423    1.2635    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7751   -0.3047    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313    0.5255    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1765    1.3927    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7404    2.4647    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5559   -0.3619    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976    0.6954    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734    2.4003    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7568    0.8142    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    2.0339    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2484    1.9452    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   -0.5357    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1009   -1.4301    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    1.2676    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.3873    3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -1.6274    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -1.1612    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566    1.4798    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.3014   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -0.3030   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0683   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550    2.0190   -3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8837   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -0.1619   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5012   -4.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.4901   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    1.5799   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.5614   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.5934   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -1.9134   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.6566   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.3876   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1164   -3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -1.9614   -4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.9278   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.7564   -4.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.2880   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.4796   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    1.7088   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    1.1614   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.6385   -3.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.2227   -4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -0.2588   -4.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623    0.7279   -3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -1.6841   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -2.1692   -3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790   -2.3183   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.2349   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966    0.6904   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664   -0.5642   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868    0.0122    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -1.1591    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3172    0.4955    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    1.7955    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4541    1.9381    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8076    1.4753    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4863   -0.8487    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    0.3146    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3452   -1.1292    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7786   -1.4853    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5313    1.0517    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5330   -0.3447    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8621    1.5470    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1801    1.3685    4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5684   -0.9010    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7047    0.3325    5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0161   -0.8039    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4527   -0.9202    5.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3660   -2.1701    4.4271 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
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  6  7  2  0
  7  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cer(D18:0/20:4N-6)	ChEBI
DHCer C20:4(N-6)	ChEBI
N-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sphinganine	ChEBI
N-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)dihydrosphingosine	ChEBI
N-(5Z,8Z,11Z,14Z-Icosatetraenoyl)dihydrosphingosine	ChEBI
N-(5Z,8Z,11Z,14Z-Icosatetraenoyl)sphinganine	ChEBI
N-Arachidonoyldihydrosphingosine	ChEBI

Chemical Formula

C₃₈H₆₉NO₃

Average Molecular Weight

587.974

Monoisotopic Molecular Weight

587.527745086

IUPAC Name

(5Z,8Z,11Z,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide

Traditional Name

(5Z,8Z,11Z,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1

InChI Key

NXKPWQUXGKASPM-AJIQFNDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dihydroceramide (CHEBI:85206 )

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (PMID: 24214972)

Endocrine system disorder

Diabetes mellitus (PMID: 17588815)

Nervous system disorder

Central nervous system disorder

Neurodegenerative disease (PMID: 17588815)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cell

All cells and tissues (HMDB: HMDB0240729)

Cellular substructure

Organelle

Endoplasmic reticulum (PMID: 12408751)

Golgi apparatus membrane (PMID: 12408751)
Cell membrane (PMID: 12408751)

Source

Endogenous

Endogenous (HMDB: HMDB0240729)

Process

Naturally occurring process

Biological process

Cellular process

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.66	ALOGPS
logP	11.4	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	187.68 m³·mol⁻¹	ChemAxon
Polarizability	77.37 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]+	255.935	30932474
DeepCCS	[M-H]-	253.54	30932474
DeepCCS	[M-2H]-	286.425	30932474
DeepCCS	[M+Na]+	261.848	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	37.2649 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5027.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	688.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	357.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	365.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1084.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1769.1 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	1045.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	166.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3678.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1115.2 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	2994.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1274.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	767.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	496.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	656.4 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cer(d18:0/20:4)	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC	4066.5	Standard polar	33892256
Cer(d18:0/20:4)	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC	3810.5	Standard non polar	33892256
Cer(d18:0/20:4)	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC	4600.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cer(d18:0/20:4),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C	4465.4	Semi standard non polar	33892256
Cer(d18:0/20:4),1TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO[Si](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	4397.1	Semi standard non polar	33892256
Cer(d18:0/20:4),1TMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4325.5	Semi standard non polar	33892256
Cer(d18:0/20:4),2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C	4389.1	Semi standard non polar	33892256
Cer(d18:0/20:4),2TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4327.5	Semi standard non polar	33892256
Cer(d18:0/20:4),2TMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4323.7	Semi standard non polar	33892256
Cer(d18:0/20:4),3TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4356.4	Semi standard non polar	33892256
Cer(d18:0/20:4),3TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4224.6	Standard non polar	33892256
Cer(d18:0/20:4),3TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4169.5	Standard polar	33892256
Cer(d18:0/20:4),1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4732.6	Semi standard non polar	33892256
Cer(d18:0/20:4),1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	4675.5	Semi standard non polar	33892256
Cer(d18:0/20:4),1TBDMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4592.6	Semi standard non polar	33892256
Cer(d18:0/20:4),2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4901.9	Semi standard non polar	33892256
Cer(d18:0/20:4),2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4809.8	Semi standard non polar	33892256
Cer(d18:0/20:4),2TBDMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4787.9	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 - Cer(d18:0/20:4) GC-MS ("Cer(d18:0/20:4),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/20:4) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Cer(d18:0/20:4) 10V, Negative-QTOF	splash10-000i-0000090000-d23a810d11342c663a26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 20V, Negative-QTOF	splash10-000i-0010090000-ad2c6ef59769f5c9b81e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 40V, Negative-QTOF	splash10-0ue0-0031090000-a976e8d2e51464b6476b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 10V, Positive-QTOF	splash10-000i-0000090000-bea76232aaf6fe6de904	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 20V, Positive-QTOF	splash10-00kr-0050090000-8004832f9ea7bcf1aca1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 40V, Positive-QTOF	splash10-01c0-0090050000-f5cc6fbd916a60dca71f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 10V, Positive-QTOF	splash10-0006-0000090000-533a63d624bdd2be7246	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 20V, Positive-QTOF	splash10-0006-0000090000-533a63d624bdd2be7246	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/20:4) 40V, Positive-QTOF	splash10-004i-0000090000-0a5509efab72a1263065	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

34999603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89327351

PDB ID

Not Available

ChEBI ID

85206

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

Not Available

Showing metabocard for Cer(d18:0/20:4) (HMDB0240729)

MOL for HMDB0240729 (Cer(d18:0/20:4))

3D MOL for HMDB0240729 (Cer(d18:0/20:4))

3D SDF for HMDB0240729 (Cer(d18:0/20:4))

3D-SDF for HMDB0240729 (Cer(d18:0/20:4))

PDB for HMDB0240729 (Cer(d18:0/20:4))

3D PDB for HMDB0240729 (Cer(d18:0/20:4))

SMILES for HMDB0240729 (Cer(d18:0/20:4))

INCHI for HMDB0240729 (Cer(d18:0/20:4))

Structure for HMDB0240729 (Cer(d18:0/20:4))

3D Structure for HMDB0240729 (Cer(d18:0/20:4))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra