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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:25 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031012

Secondary Accession Numbers

HMDB31012

Metabolite Identification

Common Name

Glycerol 1,2-dioctadecanoate

Description

Glycerol 1,2-dioctadecanoate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a small amount of articles have been published on Glycerol 1,2-dioctadecanoate.

Structure

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


  Mrv0541 05061305392D          

 44 43  0  0  0  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
M  END

HMDB0031012
     RDKit          3D
Glycerol 1,2-dioctadecanoate
120119  0  0  0  0  0  0  0  0999 V2000
   13.9191   -1.2327   -3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7399   -0.7893   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1713    0.3789   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455    0.8932   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -0.1630   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    0.3749    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    0.8272    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2132    1.3860    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.5180    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651   -0.2876    2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -0.9834    3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.2490    4.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.7012    4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    0.1424    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -0.9692    4.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.7038    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.0099    3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.1236    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.3119    2.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.1236    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    0.8865    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.2643   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.3980   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    0.8625   -3.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.5065   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -1.8047   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.4204   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -2.5314   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.1305   -2.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.6702   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -0.1529   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.3599   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -1.6961   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -2.1551   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715   -1.7224   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3640   -0.3649   -2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6668    0.3395   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    1.7782   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4067    2.4132   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542    1.7017    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    1.7161   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7653    0.9856    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1033    0.9456   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0737    0.2148    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3516   -0.2790   -4.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6027   -1.8572   -4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6404   -1.7261   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9028   -0.5832   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4237   -1.6351   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9859    0.0606   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5801    1.1893   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2836    1.2678   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161    1.7550   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814   -0.5034    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942   -1.0046   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345   -0.4132    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    1.2736    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329   -0.0898   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.5116   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    2.3264    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733    1.8247    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.2587    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    1.0734    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8965    0.2157    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521   -1.1955    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608   -1.6756    4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.6941    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729    0.3407    5.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -0.9574    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.7315    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    0.8955    5.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.2161    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.0085    3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -1.7501    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.5689    5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -2.1725    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -2.6630    4.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.6459    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.7694    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    1.5522    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.4709    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.3617   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    2.1098   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.9013   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.2433   -3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.2755   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -3.6290   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -2.2296   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -2.8216   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -0.4403   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -0.1324   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.0081   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.3238   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.2968   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.1389    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.4183   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -1.8216    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -3.2900   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -1.9238   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9824   -2.1757   -3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6702   -2.3485   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -0.3840   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7548    0.3244   -3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343   -0.1495   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9251    0.3777   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0384    1.7718   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    2.2998   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4889    2.4318    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6559    3.5052   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1069    0.7083    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5684    2.2777    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0391    2.7595   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6716    1.1893   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8110    1.5437    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4262   -0.0412    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.9948   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0329    0.4308   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9461   -0.1809    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5302   -0.5803    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3999    0.9730    1.6588 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
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M  END


  Mrv0541 05061305392D          

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M  END
> <DATABASE_ID>
HMDB0031012

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

> <INCHI_KEY>
UHUSDOQQWJGJQS-UHFFFAOYSA-N

> <FORMULA>
C39H76O5

> <MOLECULAR_WEIGHT>
625.0177

> <EXACT_MASS>
624.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
84.69884337219315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
13.781368442000002

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
186.10290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distearin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031012
     RDKit          3D
Glycerol 1,2-dioctadecanoate
120119  0  0  0  0  0  0  0  0999 V2000
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   -2.3630   -0.1324   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.0081   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.3238   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.2968   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.1389    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.4183   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -1.8216    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -3.2900   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -1.9238   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9824   -2.1757   -3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6702   -2.3485   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -0.3840   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7548    0.3244   -3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343   -0.1495   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9251    0.3777   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0384    1.7718   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    2.2998   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4889    2.4318    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6559    3.5052   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1069    0.7083    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5684    2.2777    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0391    2.7595   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6716    1.1893   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8110    1.5437    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4262   -0.0412    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.9948   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0329    0.4308   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9461   -0.1809    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5302   -0.5803    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3999    0.9730    1.6588 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  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
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
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 15 75  1  0
 16 76  1  0
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 17 78  1  0
 17 79  1  0
 21 80  1  0
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 31 93  1  0
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 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 44120  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.227 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.786 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.453 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.119 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.785 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.451 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.118 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.784 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.450 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.117 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.783 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.449 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.116 -13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.889 -12.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.446 -14.877   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.780 -15.647   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.221 -13.337   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   38                                                       
CONECT   34   32   39                                                       
CONECT   35   37   40                                                       
CONECT   36   37   43                                                       
CONECT   37   35   36   44                                                  
CONECT   38   33   41   43                                                  
CONECT   39   34   42   44                                                  
CONECT   40   35                                                            
CONECT   41   38                                                            
CONECT   42   39                                                            
CONECT   43   36   38                                                       
CONECT   44   37   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0031012
HETATM    1  C1  UNL     1      13.919  -1.233  -3.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.740  -0.789  -2.794  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.171   0.379  -1.963  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.046   0.893  -1.065  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.568  -0.163  -0.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.482   0.375   0.794  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.319   0.827   0.012  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.213   1.386   0.825  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.434   0.518   1.717  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.065  -0.288   2.759  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.113  -0.983   3.670  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.256  -0.249   4.592  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.223   0.701   4.199  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.107   0.142   3.302  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.474  -0.969   4.040  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.338  -1.704   3.490  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.065  -1.010   3.328  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.996   0.124   2.420  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.057   1.312   2.778  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.844  -0.124   1.052  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.753   0.886   0.088  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.483   0.264  -1.263  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.329   1.398  -2.282  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.068   0.863  -3.546  1.00  0.00           O  
HETATM   25  O4  UNL     1      -0.707  -0.507  -1.209  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.859  -1.805  -1.576  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.146  -2.420  -2.039  1.00  0.00           O  
HETATM   28  C23 UNL     1      -2.126  -2.531  -1.459  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.050  -2.130  -2.614  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.321  -0.670  -2.497  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.942  -0.153  -1.282  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.334  -0.360  -0.856  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.948  -1.696  -0.786  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.538  -2.155  -2.047  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.871  -1.722  -2.488  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.364  -0.365  -2.562  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.667   0.339  -1.287  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.146   1.778  -1.543  1.00  0.00           C  
HETATM   39  C34 UNL     1      -9.407   2.413  -0.208  1.00  0.00           C  
HETATM   40  C35 UNL     1     -10.454   1.702   0.599  1.00  0.00           C  
HETATM   41  C36 UNL     1     -11.749   1.716  -0.187  1.00  0.00           C  
HETATM   42  C37 UNL     1     -12.765   0.986   0.694  1.00  0.00           C  
HETATM   43  C38 UNL     1     -14.103   0.946  -0.010  1.00  0.00           C  
HETATM   44  C39 UNL     1     -15.074   0.215   0.894  1.00  0.00           C  
HETATM   45  H1  UNL     1      14.352  -0.279  -4.057  1.00  0.00           H  
HETATM   46  H2  UNL     1      13.603  -1.857  -4.478  1.00  0.00           H  
HETATM   47  H3  UNL     1      14.640  -1.726  -2.953  1.00  0.00           H  
HETATM   48  H4  UNL     1      11.903  -0.583  -3.460  1.00  0.00           H  
HETATM   49  H5  UNL     1      12.424  -1.635  -2.127  1.00  0.00           H  
HETATM   50  H6  UNL     1      13.986   0.061  -1.280  1.00  0.00           H  
HETATM   51  H7  UNL     1      13.580   1.189  -2.592  1.00  0.00           H  
HETATM   52  H8  UNL     1      11.284   1.268  -1.753  1.00  0.00           H  
HETATM   53  H9  UNL     1      12.416   1.755  -0.487  1.00  0.00           H  
HETATM   54  H10 UNL     1      12.381  -0.503   0.537  1.00  0.00           H  
HETATM   55  H11 UNL     1      11.094  -1.005  -0.688  1.00  0.00           H  
HETATM   56  H12 UNL     1      10.335  -0.413   1.527  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.920   1.274   1.343  1.00  0.00           H  
HETATM   58  H14 UNL     1       8.933  -0.090  -0.553  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.592   1.512  -0.837  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.553   2.326   1.367  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.473   1.825   0.070  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.938  -0.259   0.997  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.564   1.073   2.178  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.896   0.216   3.307  1.00  0.00           H  
HETATM   65  H21 UNL     1       8.552  -1.196   2.210  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.761  -1.676   4.322  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.530  -1.694   3.000  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.973   0.341   5.277  1.00  0.00           H  
HETATM   69  H25 UNL     1       5.791  -0.957   5.368  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.501   1.731   3.942  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.615   0.896   5.184  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.547  -0.216   2.340  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.502   1.009   3.052  1.00  0.00           H  
HETATM   74  H30 UNL     1       4.283  -1.750   4.300  1.00  0.00           H  
HETATM   75  H31 UNL     1       3.237  -0.569   5.082  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.613  -2.173   2.463  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.135  -2.663   4.086  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.719  -0.646   4.358  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.269  -1.769   3.015  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.078   1.552   0.373  1.00  0.00           H  
HETATM   81  H37 UNL     1       1.675   1.471   0.086  1.00  0.00           H  
HETATM   82  H38 UNL     1       1.301  -0.362  -1.593  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.436   2.110  -1.961  1.00  0.00           H  
HETATM   84  H40 UNL     1       1.314   1.901  -2.355  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.735   1.243  -3.943  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.615  -2.276  -0.497  1.00  0.00           H  
HETATM   87  H43 UNL     1      -1.948  -3.629  -1.474  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.445  -2.230  -3.589  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.859  -2.822  -2.738  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.047  -0.440  -3.359  1.00  0.00           H  
HETATM   91  H47 UNL     1      -2.363  -0.132  -2.752  1.00  0.00           H  
HETATM   92  H48 UNL     1      -3.844   1.008  -1.377  1.00  0.00           H  
HETATM   93  H49 UNL     1      -3.241  -0.324  -0.368  1.00  0.00           H  
HETATM   94  H50 UNL     1      -5.932   0.297  -1.617  1.00  0.00           H  
HETATM   95  H51 UNL     1      -5.538   0.139   0.150  1.00  0.00           H  
HETATM   96  H52 UNL     1      -5.101  -2.418  -0.513  1.00  0.00           H  
HETATM   97  H53 UNL     1      -6.632  -1.822   0.101  1.00  0.00           H  
HETATM   98  H54 UNL     1      -6.553  -3.290  -2.029  1.00  0.00           H  
HETATM   99  H55 UNL     1      -5.818  -1.924  -2.889  1.00  0.00           H  
HETATM  100  H56 UNL     1      -7.982  -2.176  -3.554  1.00  0.00           H  
HETATM  101  H57 UNL     1      -8.670  -2.348  -1.951  1.00  0.00           H  
HETATM  102  H58 UNL     1      -9.359  -0.384  -3.129  1.00  0.00           H  
HETATM  103  H59 UNL     1      -7.755   0.324  -3.214  1.00  0.00           H  
HETATM  104  H60 UNL     1      -9.634  -0.149  -0.877  1.00  0.00           H  
HETATM  105  H61 UNL     1      -7.925   0.378  -0.514  1.00  0.00           H  
HETATM  106  H62 UNL     1     -10.038   1.772  -2.186  1.00  0.00           H  
HETATM  107  H63 UNL     1      -8.291   2.300  -2.048  1.00  0.00           H  
HETATM  108  H64 UNL     1      -8.489   2.432   0.432  1.00  0.00           H  
HETATM  109  H65 UNL     1      -9.656   3.505  -0.336  1.00  0.00           H  
HETATM  110  H66 UNL     1     -10.107   0.708   0.880  1.00  0.00           H  
HETATM  111  H67 UNL     1     -10.568   2.278   1.548  1.00  0.00           H  
HETATM  112  H68 UNL     1     -12.039   2.759  -0.326  1.00  0.00           H  
HETATM  113  H69 UNL     1     -11.672   1.189  -1.145  1.00  0.00           H  
HETATM  114  H70 UNL     1     -12.811   1.544   1.646  1.00  0.00           H  
HETATM  115  H71 UNL     1     -12.426  -0.041   0.909  1.00  0.00           H  
HETATM  116  H72 UNL     1     -14.451   1.995  -0.214  1.00  0.00           H  
HETATM  117  H73 UNL     1     -14.033   0.431  -0.965  1.00  0.00           H  
HETATM  118  H74 UNL     1     -15.946  -0.181   0.331  1.00  0.00           H  
HETATM  119  H75 UNL     1     -14.530  -0.580   1.425  1.00  0.00           H  
HETATM  120  H76 UNL     1     -15.400   0.973   1.659  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   80   81
CONECT   22   23   25   82
CONECT   23   24   83   84
CONECT   24   85
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44  118  119  120
END

HMDB0031012
     RDKit          3D
Glycerol 1,2-dioctadecanoate
120119  0  0  0  0  0  0  0  0999 V2000
   13.9191   -1.2327   -3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7399   -0.7893   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1713    0.3789   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455    0.8932   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -0.1630   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    0.3749    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    0.8272    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2132    1.3860    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.5180    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651   -0.2876    2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -0.9834    3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.2490    4.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    0.7012    4.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    0.1424    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -0.9692    4.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.7038    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.0099    3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.1236    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.3119    2.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.1236    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    0.8865    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.2643   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.3980   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    0.8625   -3.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.5065   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -1.8047   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.4204   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -2.5314   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.1305   -2.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.6702   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -0.1529   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.3599   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -1.6961   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -2.1551   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715   -1.7224   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3640   -0.3649   -2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6668    0.3395   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    1.7782   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4067    2.4132   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542    1.7017    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7495    1.7161   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7653    0.9856    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1033    0.9456   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0737    0.2148    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3516   -0.2790   -4.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6027   -1.8572   -4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6404   -1.7261   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9028   -0.5832   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4237   -1.6351   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9859    0.0606   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5801    1.1893   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2836    1.2678   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161    1.7550   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814   -0.5034    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942   -1.0046   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345   -0.4132    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    1.2736    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329   -0.0898   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.5116   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    2.3264    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733    1.8247    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.2587    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    1.0734    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8965    0.2157    3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521   -1.1955    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608   -1.6756    4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.6941    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729    0.3407    5.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -0.9574    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    1.7315    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    0.8955    5.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.2161    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.0085    3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -1.7501    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.5689    5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -2.1725    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -2.6630    4.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.6459    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.7694    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    1.5522    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.4709    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.3617   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    2.1098   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.9013   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.2433   -3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.2755   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -3.6290   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -2.2296   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -2.8216   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -0.4403   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -0.1324   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.0081   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -0.3238   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.2968   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.1389    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -2.4183   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -1.8216    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -3.2900   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -1.9238   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9824   -2.1757   -3.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6702   -2.3485   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587   -0.3840   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7548    0.3244   -3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343   -0.1495   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9251    0.3777   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0384    1.7718   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    2.2998   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4889    2.4318    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6559    3.5052   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1069    0.7083    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5684    2.2777    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0391    2.7595   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6716    1.1893   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8110    1.5437    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4262   -0.0412    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.9948   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0329    0.4308   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9461   -0.1809    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5302   -0.5803    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3999    0.9730    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 42115  1  0
 43116  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol 1,2-dioctadecanoic acid	Generator
1,2-Di-O-hexadecanoylglycerol	HMDB
a,b-Distearin	HMDB
Cithrol eds	HMDB
e471	HMDB
Glycerol 1,2-distearate	HMDB
Octadecanoic acid 1-(hydroxymethyl)-1,2-ethanediyl ester	HMDB
Octadecanoic acid 2-hydroxy-1-octadecanoyloxy-ethyl ester	HMDB
1,2-Dioctadecanoylglycerol	MeSH, HMDB
1,2-Distearin	MeSH, HMDB

Chemical Formula

C₃₉H₇₆O₅

Average Molecular Weight

625.0177

Monoisotopic Molecular Weight

624.569275542

IUPAC Name

1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

distearin

CAS Registry Number

1188-58-5

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

InChI Key

UHUSDOQQWJGJQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerols (LMGL02010002 )

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0031012)

Non-genetic or non-specified gene disorder

Lipotoxicity (HMDB: HMDB0031012)

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031012)

Source

Endogenous

Endogenous (HMDB: HMDB0031012)

Animal

Animal (HMDB: HMDB0031012)

Exogenous

Food

Food (HMDB: HMDB0031012)

Exogenous (HMDB: HMDB0031012)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031012)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031012)

Insulin signaling pathway (HMDB: HMDB0031012)

Cellular process

Cell signaling (HMDB: HMDB0031012)

Biochemical process

Lipid transport (HMDB: HMDB0031012)

Role

Biological role

Energy source (HMDB: HMDB0031012)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031012)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	71 - 72 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.8e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.36	ALOGPS
logP	13.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	186.1 m³·mol⁻¹	ChemAxon
Polarizability	84.7 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
DarkChem	[M+H]+	259.736	31661259
DarkChem	[M-H]-	249.8	31661259
DeepCCS	[M+H]+	257.91	30932474
DeepCCS	[M-H]-	255.057	30932474
DeepCCS	[M-2H]-	289.842	30932474
DeepCCS	[M+Na]+	265.106	30932474
AllCCS	[M+H]+	275.9	32859911
AllCCS	[M+H-H2O]+	275.5	32859911
AllCCS	[M+NH4]+	276.2	32859911
AllCCS	[M+Na]+	276.3	32859911
AllCCS	[M-H]-	257.6	32859911
AllCCS	[M+Na-2H]-	261.4	32859911
AllCCS	[M+HCOO]-	265.8	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.	9.6 minutes	32390414
Predicted by Siyang on May 30, 2022	43.352 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	70.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5884.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1103.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	451.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	477.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1104.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1940.0 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	1813.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4132.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1122.4 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	3586.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1534.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	866.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1130.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1010.1 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1,2-dioctadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC	3783.9	Standard polar	33892256
Glycerol 1,2-dioctadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC	3791.9	Standard non polar	33892256
Glycerol 1,2-dioctadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC	4454.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1,2-dioctadecanoate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4202.1	Semi standard non polar	33892256
Glycerol 1,2-dioctadecanoate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4551.1	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 - Glycerol 1,2-dioctadecanoate GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-5151956000-f3cfe411b34b1c221b64	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1,2-dioctadecanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1,2-dioctadecanoate GC-MS ("Glycerol 1,2-dioctadecanoate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Glycerol 1,2-dioctadecanoate 10V, Positive-QTOF	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 20V, Positive-QTOF	splash10-052f-0009009000-1ba3fc9d6773d912e0ef	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 40V, Positive-QTOF	splash10-0006-0009009000-e19946aa33b3b6470f09	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 10V, Positive-QTOF	splash10-0006-0000009000-4f85695573a777cd0fb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 20V, Positive-QTOF	splash10-052f-0008009000-7bc5dee7fe55e1f72047	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 40V, Positive-QTOF	splash10-0006-0008009000-0348034e2d9f82dbea4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 10V, Positive-QTOF	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 20V, Positive-QTOF	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 40V, Positive-QTOF	splash10-03di-0009001000-1fc1ebe517eccab43dab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 10V, Negative-QTOF	splash10-05fr-3039007000-e8844c99004ebefa14c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 20V, Negative-QTOF	splash10-0089-3089001000-8d3338f2d15e3eb1b4e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 40V, Negative-QTOF	splash10-001i-4290000000-aa9ca13f14f216e4c737	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 10V, Positive-QTOF	splash10-002f-2029005000-da9826c666bb389a4f42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 20V, Positive-QTOF	splash10-00r6-6479001000-a55b4232350d5c1f4fce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1,2-dioctadecanoate 40V, Positive-QTOF	splash10-0a4l-9110000000-2802d600d8c274b40fd3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003002

KNApSAcK ID

Not Available

Chemspider ID

92687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glycerol 1,2-dioctadecanoate (HMDB0031012)

MOL for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

3D MOL for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

3D SDF for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

3D-SDF for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

PDB for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

3D PDB for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

SMILES for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

INCHI for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

Structure for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

3D Structure for HMDB0031012 (Glycerol 1,2-dioctadecanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra