MiMeDB: Showing metabocard for DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0) (MMDBc0032018)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:58:49 UTC

Update Date

2022-08-31 18:27:32 UTC

MiMeDB ID

MMDBc0032018

Metabolite Identification

Common Name

DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)

Description

DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

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

DG(20:1n9/0:0/20:4n3)
  Mrv1652304052008052D          

 49 48  0  0  1  0            999 V2000
   24.1443   -6.4802    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
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6058   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8916   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1775   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3525   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6383   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9242   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3851   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1317   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29  5  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0056230
     RDKit          3D
DG(20:1n9/0:0/20:4n3)
122121  0  0  0  0  0  0  0  0999 V2000
   16.3325   -1.2665    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1266   -0.3887   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1687   -1.0912   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136   -0.5902   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    0.6994   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3111    0.8806   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    0.0252   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6143   -1.4016   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935   -2.1181    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747   -1.7001    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -0.3324    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -0.0985    3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.8345    3.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.8547    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7047    1.9040    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    2.1441    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    2.2337    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    1.0163    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.2213    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3963    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.0964    2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.8877    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    2.0879    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.7841    1.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3316    0.0467    2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.0875    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.5653   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.9074   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.6303    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.6122   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.6464   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.3985   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -1.3431   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -2.4133   -2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420   -1.8699   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -1.1426   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114   -0.5054   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502   -1.2907   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -1.9922   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3904   -1.7021    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558   -0.7047    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094   -1.3239    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8909   -0.2635    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0318    0.5034   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0974    1.4960   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4896    1.1261   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2367    0.1891    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8923   -1.2653   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877   -1.1932    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0963   -2.3255    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7227   -0.8464    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8896    0.6419   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1277   -0.3239   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4497   -2.0758   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738   -1.1852   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3073    1.4192   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2328    1.2092   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    1.9953   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499    0.4905    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -1.8032   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   -1.8086   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -3.2555    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855   -2.4737    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114    0.4664    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0503   -0.3309    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524   -0.8459    4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284    0.7874    4.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    1.8376    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    2.8790    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929    2.7283    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    0.9671    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    3.1209    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3910    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    2.4003    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    3.1626    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.7481    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.1057    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.3495   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.1270   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    2.6498    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    2.7336    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.9336    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.8713    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.2121    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.0634    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0229   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    2.4528   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.1708   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    1.1956   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9488   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    0.0847   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.7036   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.7940   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -3.0628   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -3.0590   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -2.8119   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -1.2908   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -0.3223   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -1.8318   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8304    0.0982   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.3137   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047   -0.6789   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784   -2.0834   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557   -2.7832   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2510   -2.2893    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5002   -0.0446   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3201    0.0083    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0360   -2.1114    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8209   -1.8273    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8044   -0.5403    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4701    0.5551    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0767   -0.2359   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0504    1.0582   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9790    2.2556    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8177    2.1766   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6813    0.7488   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1260    2.1180   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3621    0.3413   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0899    0.4842    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0202   -1.4389   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7973   -1.7502   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8050   -1.7356    0.9723 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 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  2  0
 40 41  1  0
 41 42  1  0
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 43 44  1  0
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 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
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  1 51  1  0
  2 52  1  0
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  3 54  1  0
  4 55  1  0
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 10 63  1  0
 11 64  1  0
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 17 74  1  0
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 19 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  1
 25 83  1  0
 26 84  1  0
 26 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
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 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
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 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 48121  1  0
 48122  1  0
M  END

DG(20:1n9/0:0/20:4n3)
  Mrv1652304052008052D          

 49 48  0  0  1  0            999 V2000
   24.1443   -6.4802    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
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6058   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8916   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1775   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3525   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6383   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9242   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3851   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1317   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5798   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29  5  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032018

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,41,44H,3-4,6,8-10,12,14-16,21-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t41-/m0/s1

> <INCHI_KEY>
MGNMWMMQKHUXCT-GHHPGRLNSA-N

> <FORMULA>
C43H74O5

> <MOLECULAR_WEIGHT>
671.06

> <EXACT_MASS>
670.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.06758543818962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
13.750034818666665

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
210.0899

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0056230
     RDKit          3D
DG(20:1n9/0:0/20:4n3)
122121  0  0  0  0  0  0  0  0999 V2000
   16.3325   -1.2665    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1266   -0.3887   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1687   -1.0912   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136   -0.5902   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    0.6994   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3111    0.8806   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    0.0252   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6143   -1.4016   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935   -2.1181    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747   -1.7001    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -0.3324    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -0.0985    3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.8345    3.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.8547    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7047    1.9040    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    2.1441    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    2.2337    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    1.0163    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.2213    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3963    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.0964    2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.8877    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    2.0879    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.7841    1.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3316    0.0467    2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.0875    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.5653   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.9074   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.6303    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.6122   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.6464   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.3985   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -1.3431   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -2.4133   -2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420   -1.8699   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -1.1426   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114   -0.5054   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502   -1.2907   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -1.9922   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3904   -1.7021    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558   -0.7047    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094   -1.3239    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8909   -0.2635    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0318    0.5034   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0974    1.4960   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4896    1.1261   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2367    0.1891    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8923   -1.2653   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877   -1.1932    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0963   -2.3255    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7227   -0.8464    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8896    0.6419   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1277   -0.3239   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4497   -2.0758   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738   -1.1852   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3073    1.4192   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2328    1.2092   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    1.9953   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499    0.4905    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -1.8032   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   -1.8086   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -3.2555    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855   -2.4737    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114    0.4664    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0503   -0.3309    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524   -0.8459    4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284    0.7874    4.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    1.8376    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    2.8790    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929    2.7283    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    0.9671    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    3.1209    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3910    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    2.4003    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    3.1626    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.7481    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.1057    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.3495   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.1270   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    2.6498    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    2.7336    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.9336    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.8713    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.2121    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.0634    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0229   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    2.4528   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.1708   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    1.1956   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9488   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    0.0847   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.7036   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.7940   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -3.0628   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -3.0590   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -2.8119   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -1.2908   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -0.3223   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -1.8318   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8304    0.0982   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.3137   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047   -0.6789   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784   -2.0834   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557   -2.7832   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2510   -2.2893    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5002   -0.0446   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3201    0.0083    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0360   -2.1114    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8209   -1.8273    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8044   -0.5403    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4701    0.5551    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0767   -0.2359   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0504    1.0582   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9790    2.2556    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8177    2.1766   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6813    0.7488   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1260    2.1180   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3621    0.3413   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0899    0.4842    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0202   -1.4389   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7973   -1.7502   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8050   -1.7356    0.9723 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  1  0
  9 10  2  0
 10 11  1  0
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 13 14  1  0
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 48122  1  0
M  END

HEADER    PROTEIN                                 05-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(20:1n9/0:0/20:4n3)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-20         0                                  
HETATM    1  C   UNK     0      45.069 -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 -10.025   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      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.864 -10.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.531  -9.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.198 -10.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.658 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.325  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.992 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.452 -10.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.119  -9.255   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.786 -10.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.246 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.913  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.580 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.817 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.484 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.151 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.818 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   29                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    5   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                                                       
CONECT   39   38   40                                                       
CONECT   40   39   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   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0056230
HETATM    1  C1  UNL     1      16.333  -1.267   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.127  -0.389  -0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.169  -1.091  -1.837  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.014  -0.590  -2.188  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.490   0.699  -1.805  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.311   0.881  -0.999  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.553   0.025  -0.426  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.614  -1.402  -0.384  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.793  -2.118   0.866  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.975  -1.700   2.044  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.070  -0.332   2.554  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.017  -0.099   3.577  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.103   0.834   3.610  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.983   1.855   2.580  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.705   1.904   1.815  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.495   2.144   2.690  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.229   2.234   1.864  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.932   1.016   1.054  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.679   1.221   0.257  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.509   1.396   1.151  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.608   1.096   2.362  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.350   1.888   0.603  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.169   2.088   1.293  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.548   0.784   1.722  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.332   0.047   2.582  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.370  -0.087   0.471  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.417   0.565  -0.497  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.749   0.907  -0.275  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.304   0.630   0.810  1.00  0.00           O  
HETATM   30  C25 UNL     1      -2.547   1.612  -1.320  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.022   0.646  -2.363  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.900  -0.399  -1.678  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.312  -1.343  -2.820  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.167  -2.413  -2.268  1.00  0.00           C  
HETATM   35  C30 UNL     1      -6.442  -1.870  -1.629  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.234  -1.143  -2.648  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.511  -0.505  -2.284  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.650  -1.291  -1.790  1.00  0.00           C  
HETATM   39  C34 UNL     1      -9.566  -1.992  -0.517  1.00  0.00           C  
HETATM   40  C35 UNL     1     -10.390  -1.702   0.485  1.00  0.00           C  
HETATM   41  C36 UNL     1     -11.456  -0.705   0.509  1.00  0.00           C  
HETATM   42  C37 UNL     1     -12.809  -1.324   0.756  1.00  0.00           C  
HETATM   43  C38 UNL     1     -13.891  -0.264   0.788  1.00  0.00           C  
HETATM   44  C39 UNL     1     -14.032   0.503  -0.494  1.00  0.00           C  
HETATM   45  C40 UNL     1     -15.097   1.496  -0.595  1.00  0.00           C  
HETATM   46  C41 UNL     1     -16.490   1.126  -0.765  1.00  0.00           C  
HETATM   47  C42 UNL     1     -17.237   0.189   0.078  1.00  0.00           C  
HETATM   48  C43 UNL     1     -16.892  -1.265  -0.037  1.00  0.00           C  
HETATM   49  H1  UNL     1      17.388  -1.193   0.573  1.00  0.00           H  
HETATM   50  H2  UNL     1      16.096  -2.325   0.055  1.00  0.00           H  
HETATM   51  H3  UNL     1      15.723  -0.846   1.102  1.00  0.00           H  
HETATM   52  H4  UNL     1      15.890   0.642  -0.704  1.00  0.00           H  
HETATM   53  H5  UNL     1      17.128  -0.324  -1.497  1.00  0.00           H  
HETATM   54  H6  UNL     1      15.450  -2.076  -2.192  1.00  0.00           H  
HETATM   55  H7  UNL     1      13.374  -1.185  -2.902  1.00  0.00           H  
HETATM   56  H8  UNL     1      14.307   1.419  -1.470  1.00  0.00           H  
HETATM   57  H9  UNL     1      13.233   1.209  -2.831  1.00  0.00           H  
HETATM   58  H10 UNL     1      12.011   1.995  -0.856  1.00  0.00           H  
HETATM   59  H11 UNL     1      10.650   0.490   0.110  1.00  0.00           H  
HETATM   60  H12 UNL     1      10.610  -1.803  -0.859  1.00  0.00           H  
HETATM   61  H13 UNL     1      12.329  -1.809  -1.150  1.00  0.00           H  
HETATM   62  H14 UNL     1      11.766  -3.255   0.758  1.00  0.00           H  
HETATM   63  H15 UNL     1      12.086  -2.474   2.880  1.00  0.00           H  
HETATM   64  H16 UNL     1      12.211   0.466   1.843  1.00  0.00           H  
HETATM   65  H17 UNL     1      13.050  -0.331   3.177  1.00  0.00           H  
HETATM   66  H18 UNL     1      11.052  -0.846   4.410  1.00  0.00           H  
HETATM   67  H19 UNL     1       9.428   0.787   4.485  1.00  0.00           H  
HETATM   68  H20 UNL     1      10.836   1.838   1.900  1.00  0.00           H  
HETATM   69  H21 UNL     1      10.104   2.879   3.114  1.00  0.00           H  
HETATM   70  H22 UNL     1       8.793   2.728   1.080  1.00  0.00           H  
HETATM   71  H23 UNL     1       8.592   0.967   1.215  1.00  0.00           H  
HETATM   72  H24 UNL     1       7.612   3.121   3.202  1.00  0.00           H  
HETATM   73  H25 UNL     1       7.393   1.391   3.490  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.414   2.400   2.592  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.250   3.163   1.244  1.00  0.00           H  
HETATM   76  H28 UNL     1       6.737   0.748   0.346  1.00  0.00           H  
HETATM   77  H29 UNL     1       5.810   0.106   1.706  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.545   0.349  -0.424  1.00  0.00           H  
HETATM   79  H31 UNL     1       4.834   2.127  -0.373  1.00  0.00           H  
HETATM   80  H32 UNL     1       1.354   2.650   2.262  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.437   2.734   0.751  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.444   0.934   2.214  1.00  0.00           H  
HETATM   83  H35 UNL     1       1.501  -0.871   2.280  1.00  0.00           H  
HETATM   84  H36 UNL     1       1.394  -0.212   0.069  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.070  -1.063   0.782  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.466   2.023  -0.823  1.00  0.00           H  
HETATM   87  H39 UNL     1      -1.954   2.453  -1.758  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.145   0.171  -2.840  1.00  0.00           H  
HETATM   89  H41 UNL     1      -3.632   1.196  -3.127  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.296  -0.949  -0.948  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.790   0.085  -1.246  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.756  -0.704  -3.601  1.00  0.00           H  
HETATM   93  H45 UNL     1      -3.351  -1.794  -3.225  1.00  0.00           H  
HETATM   94  H46 UNL     1      -4.632  -3.063  -1.541  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.504  -3.059  -3.117  1.00  0.00           H  
HETATM   96  H48 UNL     1      -6.987  -2.812  -1.352  1.00  0.00           H  
HETATM   97  H49 UNL     1      -6.197  -1.291  -0.729  1.00  0.00           H  
HETATM   98  H50 UNL     1      -6.598  -0.322  -3.110  1.00  0.00           H  
HETATM   99  H51 UNL     1      -7.437  -1.832  -3.525  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.830   0.098  -3.197  1.00  0.00           H  
HETATM  101  H53 UNL     1      -8.314   0.314  -1.494  1.00  0.00           H  
HETATM  102  H54 UNL     1     -10.605  -0.679  -1.877  1.00  0.00           H  
HETATM  103  H55 UNL     1      -9.878  -2.083  -2.629  1.00  0.00           H  
HETATM  104  H56 UNL     1      -8.856  -2.783  -0.340  1.00  0.00           H  
HETATM  105  H57 UNL     1     -10.251  -2.289   1.411  1.00  0.00           H  
HETATM  106  H58 UNL     1     -11.500  -0.045  -0.345  1.00  0.00           H  
HETATM  107  H59 UNL     1     -11.320   0.008   1.399  1.00  0.00           H  
HETATM  108  H60 UNL     1     -13.036  -2.111   0.004  1.00  0.00           H  
HETATM  109  H61 UNL     1     -12.821  -1.827   1.738  1.00  0.00           H  
HETATM  110  H62 UNL     1     -14.804  -0.540   1.270  1.00  0.00           H  
HETATM  111  H63 UNL     1     -13.470   0.555   1.536  1.00  0.00           H  
HETATM  112  H64 UNL     1     -14.077  -0.236  -1.351  1.00  0.00           H  
HETATM  113  H65 UNL     1     -13.050   1.058  -0.722  1.00  0.00           H  
HETATM  114  H66 UNL     1     -14.979   2.256   0.279  1.00  0.00           H  
HETATM  115  H67 UNL     1     -14.818   2.177  -1.499  1.00  0.00           H  
HETATM  116  H68 UNL     1     -16.681   0.749  -1.854  1.00  0.00           H  
HETATM  117  H69 UNL     1     -17.126   2.118  -0.869  1.00  0.00           H  
HETATM  118  H70 UNL     1     -18.362   0.341  -0.045  1.00  0.00           H  
HETATM  119  H71 UNL     1     -17.090   0.484   1.176  1.00  0.00           H  
HETATM  120  H72 UNL     1     -16.020  -1.439  -0.665  1.00  0.00           H  
HETATM  121  H73 UNL     1     -17.797  -1.750  -0.522  1.00  0.00           H  
HETATM  122  H74 UNL     1     -16.805  -1.736   0.972  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   60   61
CONECT    9   10   10   62
CONECT   10   11   63
CONECT   11   12   64   65
CONECT   12   13   13   66
CONECT   13   14   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   78   79
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   80   81
CONECT   24   25   26   82
CONECT   25   83
CONECT   26   27   84   85
CONECT   27   28
CONECT   28   29   29   30
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   40  104
CONECT   40   41  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48  120  121  122
END

HMDB0056230
     RDKit          3D
DG(20:1n9/0:0/20:4n3)
122121  0  0  0  0  0  0  0  0999 V2000
   16.3325   -1.2665    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1266   -0.3887   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1687   -1.0912   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136   -0.5902   -2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    0.6994   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3111    0.8806   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    0.0252   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6143   -1.4016   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935   -2.1181    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747   -1.7001    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -0.3324    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -0.0985    3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.8345    3.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.8547    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7047    1.9040    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    2.1441    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    2.2337    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    1.0163    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.2213    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3963    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.0964    2.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.8877    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    2.0879    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.7841    1.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3316    0.0467    2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.0875    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.5653   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.9074   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.6303    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.6122   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.6464   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.3985   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -1.3431   -2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -2.4133   -2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420   -1.8699   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -1.1426   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114   -0.5054   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502   -1.2907   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5663   -1.9922   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3904   -1.7021    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558   -0.7047    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8094   -1.3239    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8909   -0.2635    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0318    0.5034   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0974    1.4960   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4896    1.1261   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2367    0.1891    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8923   -1.2653   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877   -1.1932    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0963   -2.3255    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7227   -0.8464    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8896    0.6419   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1277   -0.3239   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4497   -2.0758   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738   -1.1852   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3073    1.4192   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2328    1.2092   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    1.9953   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499    0.4905    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -1.8032   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   -1.8086   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -3.2555    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855   -2.4737    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114    0.4664    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0503   -0.3309    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524   -0.8459    4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284    0.7874    4.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    1.8376    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    2.8790    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929    2.7283    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    0.9671    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    3.1209    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3910    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    2.4003    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    3.1626    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.7481    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.1057    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.3495   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.1270   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    2.6498    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    2.7336    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.9336    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.8713    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.2121    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.0634    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0229   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    2.4528   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.1708   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    1.1956   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9488   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    0.0847   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.7036   -3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.7940   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -3.0628   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -3.0590   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -2.8119   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -1.2908   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -0.3223   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -1.8318   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8304    0.0982   -3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    0.3137   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047   -0.6789   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784   -2.0834   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557   -2.7832   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2510   -2.2893    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5002   -0.0446   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3201    0.0083    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0360   -2.1114    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8209   -1.8273    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8044   -0.5403    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4701    0.5551    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0767   -0.2359   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0504    1.0582   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9790    2.2556    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8177    2.1766   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6813    0.7488   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.3621    0.3413   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0899    0.4842    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0202   -1.4389   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7973   -1.7502   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8050   -1.7356    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
DAG(20:1N9/0:0/20:4N3)	HMDB
DG(20:1/0:0/20:4)	HMDB
1-Eicosenoyl-3-eicsoatetraenoyl-sn-glycerol	HMDB
DG(20:1W9/0:0/20:4W3)	HMDB
Diacylglycerol(20:1n9/0:0/20:4n3)	HMDB
Diglyceride	HMDB
DAG(20:1/0:0/20:4)	HMDB
DAG(40:5)	HMDB
DG(40:5)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(20:1/0:0/20:4)	HMDB
DAG(20:1W9/0:0/20:4W3)	HMDB
Diacylglycerol(40:5)	HMDB
1-(11-Eicosenoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol	HMDB
Diacylglycerol(20:1W9/0:0/20:4W3)	HMDB
DG(20:1n9/0:0/20:4n3)	Lipid Annotator
(2R)-2-Hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid	Generator

Chemical Formula

C₄₃H₇₄O₅

Average Molecular Weight

671.06

Monoisotopic Molecular Weight

670.553625483

IUPAC Name

(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

Traditional Name

(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,41,44H,3-4,6,8-10,12,14-16,21-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t41-/m0/s1

InChI Key

MGNMWMMQKHUXCT-GHHPGRLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Other hydroxyeicosapolyenoic acids

Alternative Parents

Substituents

Hydroxyeicosapolyenoic acid
1,3-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.12	ALOGPS
logP	13.75	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	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	37	ChemAxon
Refractivity	210.09 m³·mol⁻¹	ChemAxon
Polarizability	86.07 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-022c-1077009000-4c01d2b388345cd926b6	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0m06-2194001000-791226296af03d2c9673	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-0091000000-f6aa9afebd568b04eeb2	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aou-0069006000-79486c61a4d3ca85d778	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-1059000000-8b4bfa19561e2d51ba83	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k96-3098000000-9179cbf067f3e32b3446	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-022c-1049047000-de7c98e9a82a97fa68a9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01tc-1069051000-167041ea2619822c83f3	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0119000000-2e7378f0ff245c6a1ba7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-1009004000-787b45e154529e320821	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r99-4049001000-f8a2d2e009b249915c92	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3039000000-69a0e8a6ebc78c9a0275	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76bea8e40>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human All Tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

HMDB ID

HMDB0056230

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

131801934

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for DG(20:4(8Z,11Z,14Z,17Z)/20:1(11Z)/0:0) (MMDBc0032018)

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