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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-20 06:17:19 UTC

Update Date

2022-11-30 20:11:36 UTC

HMDB ID

HMDB0300354

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)

Description

(2S)-3-hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoate 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 very few articles have been published on (2S)-3-hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoate.

Structure

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

DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)
  Mrv1652309202108172D          

 48 47  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9764   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -6.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7543   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0402   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8978   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1837   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4696   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7555   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7555   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0414   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3273   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6131   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1849   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7566   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6 29  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0300354
     RDKit          3D
DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)
124123  0  0  0  0  0  0  0  0999 V2000
   15.1759    5.0973    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032    4.1563    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620    2.9032    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4886    1.7407    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4303    0.5015    2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4758   -0.4528    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030   -0.2085    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -1.2084    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881   -1.0024   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -2.0660   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036   -3.1551   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.6866   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -0.4748   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.5575   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.6918   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.7494   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.4496   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.4074    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.6408    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -2.5370    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -1.8067    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -2.9680    1.5896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2379   -3.6417    2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -3.9424    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -2.7045    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.0872    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -0.8401   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.0475    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.4023   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.4565   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -1.9862   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -1.1687   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.0024   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.6437   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    1.2817   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    0.5643   -3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496   -0.6336   -3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3894   -0.1496   -2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385   -1.3255   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6620   -0.8419   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6278   -0.0919   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0233    0.3360   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9323    1.1434    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2910    1.5715    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3044    2.4226    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7676    1.9164    3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3188    1.5590    3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0338    2.9945    4.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9459    5.1658    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1984    4.7192    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0350    6.1000    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960    4.6200    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6095    3.9667    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    2.9457    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7936    1.6785    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527    0.7236    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239    0.0130    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105   -1.4195    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224    0.7186    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437   -2.1664    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2762   -0.0825   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479   -2.4610   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -3.6245   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470   -1.4475   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -2.5578   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147   -0.3440   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.4249   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058   -0.5445   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -1.4862   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.5791   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.7522   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    0.7334    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.6596   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.4192   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -0.5376   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4973    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -0.3805    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -3.7087    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -4.5903    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -2.9132    3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652   -4.8731    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.1139    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -3.6853    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.5504   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.2350   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.3505   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2067   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.9214   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.4407   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833   -1.8978   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.8697   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.8289   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.2239    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.4654   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -0.0530   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203    1.8423   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    2.1629   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.3389   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.3807   -4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181   -1.0430   -4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.4647   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.3446   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546    0.5278   -3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4949   -1.7033   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.1379   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1930   -0.2664   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3155   -1.7426   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -0.7821   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9871    0.7942   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4751    0.9875   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699   -0.5392   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2085    1.9500    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5068    0.3742    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8666    0.6233    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8787    2.0158    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3847    2.7925    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7549    3.4055    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3316    0.9977    4.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7215    2.0261    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1147    0.4833    3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8592    1.9549    4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9441    2.5385    5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129    3.8168    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0691    3.4040    4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 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  1  0
 27 28  2  0
 27 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
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 22 78  1  6
 23 79  1  0
 23 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
M  END

DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)
  Mrv1652309202108172D          

 48 47  0  0  1  0            999 V2000
   24.1444   -6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2217   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1443   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2603   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -8.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4035   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9753   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9764   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -6.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7543   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0402   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8978   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1837   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4696   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7555   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7555   -9.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0414   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3273   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6131   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1849   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7566   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425   -8.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6 29  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0300354

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\C\C=C\C=C\C(O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H76O6/c1-4-5-6-7-17-22-27-32-39(44)33-28-23-20-25-30-35-42(46)48-40(36-43)37-47-41(45)34-29-24-19-16-14-12-10-8-9-11-13-15-18-21-26-31-38(2)3/h5-6,17,22,27,32,38-40,43-44H,4,7-16,18-21,23-26,28-31,33-37H2,1-3H3/b6-5+,22-17+,32-27+/t39?,40-/m0/s1

> <INCHI_KEY>
KQJZFLLVVNMVMH-FBAZFEDESA-N

> <FORMULA>
C42H76O6

> <MOLECULAR_WEIGHT>
677.064

> <EXACT_MASS>
676.564190167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.13682486412604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoate

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
12.640948831333333

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.795677819372834

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759675730645917

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
204.7188

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0300354
     RDKit          3D
DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)
124123  0  0  0  0  0  0  0  0999 V2000
   15.1759    5.0973    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032    4.1563    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620    2.9032    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4886    1.7407    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4303    0.5015    2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4758   -0.4528    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030   -0.2085    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -1.2084    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881   -1.0024   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -2.0660   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036   -3.1551   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.6866   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -0.4748   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.5575   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.6918   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.7494   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.4496   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.4074    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.6408    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -2.5370    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -1.8067    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -2.9680    1.5896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2379   -3.6417    2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -3.9424    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -2.7045    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.0872    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -0.8401   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.0475    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.4023   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.4565   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -1.9862   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -1.1687   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.0024   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.6437   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    1.2817   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    0.5643   -3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496   -0.6336   -3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3894   -0.1496   -2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385   -1.3255   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6620   -0.8419   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6278   -0.0919   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0233    0.3360   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9323    1.1434    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2910    1.5715    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3044    2.4226    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7676    1.9164    3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3188    1.5590    3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0338    2.9945    4.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9459    5.1658    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1984    4.7192    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0350    6.1000    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960    4.6200    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6095    3.9667    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    2.9457    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7936    1.6785    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527    0.7236    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239    0.0130    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105   -1.4195    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224    0.7186    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437   -2.1664    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2762   -0.0825   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479   -2.4610   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -3.6245   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470   -1.4475   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -2.5578   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147   -0.3440   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.4249   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058   -0.5445   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -1.4862   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.5791   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.7522   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    0.7334    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.6596   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.4192   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -0.5376   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4973    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -0.3805    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7652   -4.8731    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.1139    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -3.6853    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.5504   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.2350   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.3505   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2067   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.9214   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.4407   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833   -1.8978   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.8697   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.8289   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1892    2.1629   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2181   -1.0430   -4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1930   -0.2664   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3155   -1.7426   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -0.7821   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9871    0.7942   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4751    0.9875   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699   -0.5392   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2085    1.9500    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7215    2.0261    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1147    0.4833    3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8592    1.9549    4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9441    2.5385    5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129    3.8168    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0691    3.4040    4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-21         0                                  
HETATM    1  C   UNK     0      45.070 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      43.275 -15.205   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.025 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.025 -11.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.941 -15.975   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      41.941 -17.415   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      40.608 -15.204   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.275 -15.975   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.942 -15.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.609 -15.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.276 -15.204   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.943 -15.975   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.610 -15.204   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.277 -15.975   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      31.277 -17.415   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      29.944 -15.204   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.611 -15.975   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.278 -15.204   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.945 -15.975   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.612 -15.204   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.279 -15.975   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.946 -15.204   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.613 -15.975   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.280 -15.204   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    3                                                  
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3    7                                                       
CONECT    6    2   29                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0300354
HETATM    1  C1  UNL     1      15.176   5.097   2.107  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.203   4.156   1.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.162   2.903   2.202  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.489   1.741   1.664  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.430   0.502   2.488  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.476  -0.453   1.890  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.803  -0.208   0.787  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.888  -1.208   0.278  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.188  -1.002  -0.835  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.277  -2.066  -1.286  1.00  0.00           C  
HETATM   11  O1  UNL     1      11.104  -3.155  -1.659  1.00  0.00           O  
HETATM   12  C11 UNL     1       9.502  -1.687  -2.493  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.639  -0.475  -2.360  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.624  -0.557  -1.238  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.794   0.692  -1.260  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.784   0.749  -0.143  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.899  -0.450  -0.206  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.837  -0.407   0.904  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.054  -1.641   0.812  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.358  -2.537   0.010  1.00  0.00           O  
HETATM   21  O3  UNL     1       1.953  -1.807   1.637  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.197  -2.968   1.590  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.238  -3.642   2.967  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.549  -3.942   3.284  1.00  0.00           O  
HETATM   25  C21 UNL     1      -0.230  -2.705   1.279  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.524  -2.087   0.084  1.00  0.00           O  
HETATM   27  C22 UNL     1      -0.248  -0.840  -0.376  1.00  0.00           C  
HETATM   28  O6  UNL     1       0.362  -0.047   0.368  1.00  0.00           O  
HETATM   29  C23 UNL     1      -0.658  -0.402  -1.762  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.399  -1.457  -2.498  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.661  -1.986  -2.004  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.882  -1.169  -1.879  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.937  -0.002  -0.998  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.287   0.644  -0.970  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.862   1.282  -2.149  1.00  0.00           C  
HETATM   36  C30 UNL     1      -6.140   0.564  -3.398  1.00  0.00           C  
HETATM   37  C31 UNL     1      -7.050  -0.634  -3.285  1.00  0.00           C  
HETATM   38  C32 UNL     1      -8.389  -0.150  -2.771  1.00  0.00           C  
HETATM   39  C33 UNL     1      -9.338  -1.325  -2.609  1.00  0.00           C  
HETATM   40  C34 UNL     1     -10.662  -0.842  -2.127  1.00  0.00           C  
HETATM   41  C35 UNL     1     -10.628  -0.092  -0.825  1.00  0.00           C  
HETATM   42  C36 UNL     1     -12.023   0.336  -0.435  1.00  0.00           C  
HETATM   43  C37 UNL     1     -11.932   1.143   0.889  1.00  0.00           C  
HETATM   44  C38 UNL     1     -13.291   1.572   1.307  1.00  0.00           C  
HETATM   45  C39 UNL     1     -13.304   2.423   2.517  1.00  0.00           C  
HETATM   46  C40 UNL     1     -12.768   1.916   3.788  1.00  0.00           C  
HETATM   47  C41 UNL     1     -11.319   1.559   3.829  1.00  0.00           C  
HETATM   48  C42 UNL     1     -13.034   2.995   4.860  1.00  0.00           C  
HETATM   49  H1  UNL     1      14.946   5.166   3.184  1.00  0.00           H  
HETATM   50  H2  UNL     1      16.198   4.719   1.907  1.00  0.00           H  
HETATM   51  H3  UNL     1      15.035   6.100   1.638  1.00  0.00           H  
HETATM   52  H4  UNL     1      13.196   4.620   1.286  1.00  0.00           H  
HETATM   53  H5  UNL     1      14.609   3.967   0.402  1.00  0.00           H  
HETATM   54  H6  UNL     1      13.854   2.946   3.242  1.00  0.00           H  
HETATM   55  H7  UNL     1      14.794   1.679   0.642  1.00  0.00           H  
HETATM   56  H8  UNL     1      14.053   0.724   3.524  1.00  0.00           H  
HETATM   57  H9  UNL     1      15.424   0.013   2.514  1.00  0.00           H  
HETATM   58  H10 UNL     1      13.311  -1.419   2.382  1.00  0.00           H  
HETATM   59  H11 UNL     1      12.922   0.719   0.261  1.00  0.00           H  
HETATM   60  H12 UNL     1      11.744  -2.166   0.794  1.00  0.00           H  
HETATM   61  H13 UNL     1      11.276  -0.082  -1.404  1.00  0.00           H  
HETATM   62  H14 UNL     1       9.648  -2.461  -0.458  1.00  0.00           H  
HETATM   63  H15 UNL     1      10.691  -3.625  -2.422  1.00  0.00           H  
HETATM   64  H16 UNL     1      10.247  -1.448  -3.302  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.935  -2.558  -2.887  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.115  -0.344  -3.346  1.00  0.00           H  
HETATM   67  H19 UNL     1       9.266   0.425  -2.238  1.00  0.00           H  
HETATM   68  H20 UNL     1       8.206  -0.544  -0.281  1.00  0.00           H  
HETATM   69  H21 UNL     1       7.046  -1.486  -1.267  1.00  0.00           H  
HETATM   70  H22 UNL     1       7.460   1.579  -1.204  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.289   0.752  -2.260  1.00  0.00           H  
HETATM   72  H24 UNL     1       6.279   0.733   0.858  1.00  0.00           H  
HETATM   73  H25 UNL     1       5.162   1.660  -0.221  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.411  -1.419  -0.078  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.318  -0.538  -1.146  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.195   0.497   0.780  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.346  -0.381   1.895  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.601  -3.709   0.840  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.635  -4.590   2.947  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.820  -2.913   3.688  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.765  -4.873   3.029  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.733  -2.114   2.101  1.00  0.00           H  
HETATM   83  H35 UNL     1      -0.798  -3.685   1.283  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.139   0.550  -1.746  1.00  0.00           H  
HETATM   85  H37 UNL     1       0.355  -0.235  -2.282  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.672  -2.350  -2.533  1.00  0.00           H  
HETATM   87  H39 UNL     1      -1.448  -1.207  -3.612  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.980  -2.921  -2.596  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.482  -2.441  -0.986  1.00  0.00           H  
HETATM   90  H42 UNL     1      -4.683  -1.898  -1.476  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.203  -0.870  -2.902  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.237   0.829  -1.278  1.00  0.00           H  
HETATM   93  H45 UNL     1      -3.657  -0.224   0.068  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.202   1.465  -0.172  1.00  0.00           H  
HETATM   95  H47 UNL     1      -6.036  -0.053  -0.450  1.00  0.00           H  
HETATM   96  H48 UNL     1      -6.820   1.842  -1.875  1.00  0.00           H  
HETATM   97  H49 UNL     1      -5.189   2.163  -2.440  1.00  0.00           H  
HETATM   98  H50 UNL     1      -6.800   1.339  -4.008  1.00  0.00           H  
HETATM   99  H51 UNL     1      -5.362   0.381  -4.122  1.00  0.00           H  
HETATM  100  H52 UNL     1      -7.218  -1.043  -4.324  1.00  0.00           H  
HETATM  101  H53 UNL     1      -6.654  -1.465  -2.707  1.00  0.00           H  
HETATM  102  H54 UNL     1      -8.193   0.345  -1.790  1.00  0.00           H  
HETATM  103  H55 UNL     1      -8.855   0.528  -3.511  1.00  0.00           H  
HETATM  104  H56 UNL     1      -9.495  -1.703  -3.661  1.00  0.00           H  
HETATM  105  H57 UNL     1      -8.889  -2.138  -2.037  1.00  0.00           H  
HETATM  106  H58 UNL     1     -11.193  -0.266  -2.918  1.00  0.00           H  
HETATM  107  H59 UNL     1     -11.316  -1.743  -1.952  1.00  0.00           H  
HETATM  108  H60 UNL     1     -10.229  -0.782  -0.036  1.00  0.00           H  
HETATM  109  H61 UNL     1      -9.987   0.794  -0.830  1.00  0.00           H  
HETATM  110  H62 UNL     1     -12.475   0.987  -1.196  1.00  0.00           H  
HETATM  111  H63 UNL     1     -12.670  -0.539  -0.318  1.00  0.00           H  
HETATM  112  H64 UNL     1     -11.209   1.950   0.697  1.00  0.00           H  
HETATM  113  H65 UNL     1     -11.507   0.374   1.599  1.00  0.00           H  
HETATM  114  H66 UNL     1     -13.867   0.623   1.586  1.00  0.00           H  
HETATM  115  H67 UNL     1     -13.879   2.016   0.461  1.00  0.00           H  
HETATM  116  H68 UNL     1     -14.385   2.793   2.637  1.00  0.00           H  
HETATM  117  H69 UNL     1     -12.755   3.406   2.303  1.00  0.00           H  
HETATM  118  H70 UNL     1     -13.332   0.998   4.137  1.00  0.00           H  
HETATM  119  H71 UNL     1     -10.722   2.026   3.022  1.00  0.00           H  
HETATM  120  H72 UNL     1     -11.115   0.483   3.874  1.00  0.00           H  
HETATM  121  H73 UNL     1     -10.859   1.955   4.798  1.00  0.00           H  
HETATM  122  H74 UNL     1     -12.944   2.539   5.864  1.00  0.00           H  
HETATM  123  H75 UNL     1     -12.313   3.817   4.751  1.00  0.00           H  
HETATM  124  H76 UNL     1     -14.069   3.404   4.750  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    4   54
CONECT    4    5   55
CONECT    5    6   56   57
CONECT    6    7    7   58
CONECT    7    8   59
CONECT    8    9    9   60
CONECT    9   10   61
CONECT   10   11   12   62
CONECT   11   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   76   77
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   25   78
CONECT   23   24   79   80
CONECT   24   81
CONECT   25   26   82   83
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   84   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47   48  118
CONECT   47  119  120  121
CONECT   48  122  123  124
END

HMDB0300354
     RDKit          3D
DG(i-21:0/18:3(10,12,15)-OH(9)/0:0)
124123  0  0  0  0  0  0  0  0999 V2000
   15.1759    5.0973    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032    4.1563    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620    2.9032    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4886    1.7407    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4303    0.5015    2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4758   -0.4528    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030   -0.2085    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -1.2084    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881   -1.0024   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -2.0660   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036   -3.1551   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.6866   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389   -0.4748   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -0.5575   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    0.6918   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    0.7494   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.4496   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.4074    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.6408    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -2.5370    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -1.8067    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -2.9680    1.5896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2379   -3.6417    2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -3.9424    3.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -2.7045    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -2.0872    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -0.8401   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.0475    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.4023   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.4565   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -1.9862   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -1.1687   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.0024   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.6437   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    1.2817   -2.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    0.5643   -3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496   -0.6336   -3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3894   -0.1496   -2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385   -1.3255   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6620   -0.8419   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6278   -0.0919   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0233    0.3360   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9323    1.1434    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2910    1.5715    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3044    2.4226    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7676    1.9164    3.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3188    1.5590    3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0338    2.9945    4.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9459    5.1658    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1984    4.7192    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0350    6.1000    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960    4.6200    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6095    3.9667    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    2.9457    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7936    1.6785    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527    0.7236    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239    0.0130    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105   -1.4195    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224    0.7186    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437   -2.1664    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2762   -0.0825   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479   -2.4610   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -3.6245   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470   -1.4475   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -2.5578   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147   -0.3440   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.4249   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058   -0.5445   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -1.4862   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.5791   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.7522   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    0.7334    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.6596   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.4192   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -0.5376   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4973    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -0.3805    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -3.7087    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -4.5903    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -2.9132    3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652   -4.8731    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.1139    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -3.6853    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.5504   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.2350   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.3505   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.2067   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.9214   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.4407   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833   -1.8978   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.8697   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.8289   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.2239    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    1.4654   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -0.0530   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203    1.8423   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    2.1629   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    1.3389   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.3807   -4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181   -1.0430   -4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545   -1.4647   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.3446   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546    0.5278   -3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4949   -1.7033   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.1379   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1930   -0.2664   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3155   -1.7426   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -0.7821   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9871    0.7942   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4751    0.9875   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699   -0.5392   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2085    1.9500    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5068    0.3742    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8666    0.6233    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8787    2.0158    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3847    2.7925    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7549    3.4055    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3316    0.9977    4.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7215    2.0261    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1147    0.4833    3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8592    1.9549    4.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9441    2.5385    5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3129    3.8168    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0691    3.4040    4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-Hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoic acid	Generator

Chemical Formula

C₄₂H₇₆O₆

Average Molecular Weight

677.064

Monoisotopic Molecular Weight

676.564190167

IUPAC Name

(2S)-3-hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoate

Traditional Name

(2S)-3-hydroxy-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propyl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

CC\C=C\C\C=C\C=C\C(O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C42H76O6/c1-4-5-6-7-17-22-27-32-39(44)33-28-23-20-25-30-35-42(46)48-40(36-43)37-47-41(45)34-29-24-19-16-14-12-10-8-9-11-13-15-18-21-26-31-38(2)3/h5-6,17,22,27,32,38-40,43-44H,4,7-16,18-21,23-26,28-31,33-37H2,1-3H3/b6-5+,22-17+,32-27+/t39?,40-/m0/s1

InChI Key

KQJZFLLVVNMVMH-FBAZFEDESA-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 alcohol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
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

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0300354)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.81	ALOGPS
logP	12.64	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	204.72 m³·mol⁻¹	ChemAxon
Polarizability	87.14 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
AllCCS	[M+H]+	274.304	32859911
AllCCS	[M+H-H2O]+	273.983	32859911
AllCCS	[M+Na]+	274.641	32859911
AllCCS	[M+NH4]+	274.57	32859911
AllCCS	[M-H]-	263.59	32859911
AllCCS	[M+Na-2H]-	269.87	32859911
AllCCS	[M+HCOO]-	276.827	32859911
DeepCCS	[M+H]+	261.897	30932474
DeepCCS	[M-H]-	259.501	30932474
DeepCCS	[M-2H]-	292.384	30932474
DeepCCS	[M+Na]+	267.809	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	40.3892 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5727.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	836.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	401.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	363.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1131.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1906.1 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	1354.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3901.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1173.7 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	3296.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1409.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	831.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	594.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	848.1 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	10.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) 10V, Positive-QTOF	splash10-0002-0000009000-3eb0ba1a40fddd086886	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) 20V, Positive-QTOF	splash10-0002-0000009000-3eb0ba1a40fddd086886	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) 40V, Positive-QTOF	splash10-0ai0-0009601000-86dd9053bae6c53dd2b1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) 10V, Positive-QTOF	splash10-0006-0000009000-171f0028756c074de176	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) 20V, Positive-QTOF	splash10-0zh9-0009004000-08536310e8d0a866518f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) 40V, Positive-QTOF	splash10-0uf3-0009004000-bbfa863b47a67dab66b4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157008461

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(i-21:0/18:3(10,12,15)-OH(9)/0:0) (HMDB0300354)

MOL for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

3D MOL for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

3D SDF for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

3D-SDF for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

PDB for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

3D PDB for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

SMILES for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

INCHI for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

Structure for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

3D Structure for HMDB0300354 (DG(i-21:0/18:3(10,12,15)-OH(9)/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters