MiMeDB: Showing metabocard for DG(20:0/12:0/0:0) (MMDBc0060195)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 21:26:43 UTC

Update Date

2023-02-03 21:26:43 UTC

Metabolite ID

MMDBc0060195

Metabolite Identification

Common Name

DG(20:0/12:0/0:0)

Description

DG(20:0/12:0/0:0) 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(20:0/12:0/0:0) 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(20:0/12:0/0:0)
  Mrv1652303032023082D          

 41 40  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
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    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
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0358    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
  5  3  1  0  0  0  0
  8  6  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  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
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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  1  0  0  0  0
M  END

HMDB0094125
     RDKit          3D
DG(20:0/12:0/0:0)
108107  0  0  0  0  0  0  0  0999 V2000
  -13.0209   -2.4611   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4816   -2.0257   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8867   -0.6363   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9812    0.4946   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2461    0.9713   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2174    0.1858   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228   -0.2976   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3738    0.8493   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3209    0.2165    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    1.2647    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    0.5685    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -0.3509    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -1.0296    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.1349    2.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    0.7403    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.0676    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    0.7931    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.6507    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    2.5242    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.6921   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    2.3428   -1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.3604   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.4455   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.5040   -1.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0020   -1.2335    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -1.5143    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    0.6912   -0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    0.8611   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    0.0012   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    2.2034   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    2.1682   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893    0.9833   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.8534    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8063   -0.2116    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1018   -0.3799    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1189   -0.6140   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4179   -0.8185   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2725   -1.9746   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103   -2.1625    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -0.9709    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9209   -2.5669   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3960   -3.5140   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4439   -1.8574   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6417   -2.2220    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3416   -2.7068   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7494   -0.4625   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5166   -0.5520    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2511    0.3736    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5865    1.4069    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0348    1.4751   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    1.4463   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8443   -0.4453    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6780   -0.3704   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567    1.8900    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    1.8959    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -0.0428    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    1.3943    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.1533    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899   -1.1561    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.6314    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -1.7280    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    0.5690    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3774    1.4587    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    1.2868    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.7852    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3912    0.9706    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    3.2348   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    3.1111    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5662   -1.2061   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.2186    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.6693    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -1.7394    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    2.9756   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    2.3754   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    3.0896    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    1.9836    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7959    1.1948   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    0.0439   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3981    1.8445    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5921   -1.2667    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
M  END

DG(20:0/12:0/0:0)
  Mrv1652303032023082D          

 41 40  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
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    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
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0358    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
  5  3  1  0  0  0  0
  8  6  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  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
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060195

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-21-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
POIMJZUYMUGHPM-XIFFEERXSA-N

> <FORMULA>
C35H68O5

> <MOLECULAR_WEIGHT>
568.924

> <EXACT_MASS>
568.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.01673785344498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(dodecanoyloxy)-3-hydroxypropyl icosanoate

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
12.003093782

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
167.69889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(dodecanoyloxy)-3-hydroxypropyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094125
     RDKit          3D
DG(20:0/12:0/0:0)
108107  0  0  0  0  0  0  0  0999 V2000
  -13.0209   -2.4611   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4816   -2.0257   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8867   -0.6363   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9812    0.4946   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2461    0.9713   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2174    0.1858   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228   -0.2976   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3738    0.8493   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3209    0.2165    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4887    1.2647    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    0.5685    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -0.3509    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -1.0296    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.1349    2.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    0.7403    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.0676    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    0.7931    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.6507    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    2.5242    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.6921   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    2.3428   -1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.3604   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.4455   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.5040   -1.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0020   -1.2335    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -1.5143    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    0.6912   -0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    0.8611   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    0.0012   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    2.2034   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    2.1682   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893    0.9833   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.8534    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8063   -0.2116    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1018   -0.3799    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1189   -0.6140   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4179   -0.8185   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2725   -1.9746   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103   -2.1625    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -0.9709    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9209   -2.5669   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3960   -3.5140   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4439   -1.8574   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6417   -2.2220    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3416   -2.7068   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7494   -0.4625   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5166   -0.5520    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2511    0.3736    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5865    1.4069    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8104    2.0119   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0200    1.2911   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5704   -0.5343   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6700    0.9746   -2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5386   -0.9463   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4040   -0.8805   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0348    1.4751   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    1.4463   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8443   -0.4453    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6780   -0.3704   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567    1.8900    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    1.8959    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -0.0428    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9817   -1.7280    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3774    1.4587    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3912    0.9706    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    3.2348   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    3.1111    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5662   -1.2061   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.2186    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.6693    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -1.7394    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    2.9756   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    2.3754   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    3.0896    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5191   -0.9129    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
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 20 21  2  0
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 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  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 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
 19 78  1  0
 19 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  6
 25 83  1  0
 25 84  1  0
 26 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
 40108  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(20:0/12:0/0:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-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      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.025 -13.133   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                                                            
CONECT    5    3   21                                                       
CONECT    6    2    8                                                       
CONECT    7    2                                                            
CONECT    8    6    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                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

COMPND    HMDB0094125
HETATM    1  C1  UNL     1     -13.021  -2.461  -1.826  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.482  -2.026  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.887  -0.636  -0.318  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.981   0.495  -0.421  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.246   0.971  -1.570  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.217   0.186  -2.267  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.123  -0.298  -1.357  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.374   0.849  -0.694  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.321   0.216   0.208  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.489   1.265   0.921  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.488   0.569   1.818  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.555  -0.351   1.061  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.589  -1.030   1.972  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.686  -0.135   2.745  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.789   0.740   1.877  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.911  -0.068   0.996  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.035   0.793   0.139  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.135   1.651   0.980  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.820   2.524   0.212  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.738   1.692  -0.583  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.688   2.343  -1.153  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.725   0.360  -0.794  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.584  -0.446  -1.528  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.986  -0.504  -1.026  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.002  -1.234   0.330  1.00  0.00           C  
HETATM   26  O3  UNL     1       5.313  -1.514   0.720  1.00  0.00           O  
HETATM   27  O4  UNL     1       4.681   0.691  -0.957  1.00  0.00           O  
HETATM   28  C24 UNL     1       5.876   0.861  -1.595  1.00  0.00           C  
HETATM   29  O5  UNL     1       6.456   0.001  -2.285  1.00  0.00           O  
HETATM   30  C25 UNL     1       6.537   2.203  -1.442  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.187   2.168  -0.068  1.00  0.00           C  
HETATM   32  C27 UNL     1       8.189   0.983  -0.095  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.860   0.853   1.214  1.00  0.00           C  
HETATM   34  C29 UNL     1       9.806  -0.212   1.486  1.00  0.00           C  
HETATM   35  C30 UNL     1      11.102  -0.380   0.792  1.00  0.00           C  
HETATM   36  C31 UNL     1      11.119  -0.614  -0.655  1.00  0.00           C  
HETATM   37  C32 UNL     1      12.418  -0.818  -1.333  1.00  0.00           C  
HETATM   38  C33 UNL     1      13.273  -1.975  -1.027  1.00  0.00           C  
HETATM   39  C34 UNL     1      13.810  -2.163   0.341  1.00  0.00           C  
HETATM   40  C35 UNL     1      14.621  -0.971   0.838  1.00  0.00           C  
HETATM   41  H1  UNL     1     -11.921  -2.567  -1.862  1.00  0.00           H  
HETATM   42  H2  UNL     1     -13.396  -3.514  -2.073  1.00  0.00           H  
HETATM   43  H3  UNL     1     -13.444  -1.857  -2.661  1.00  0.00           H  
HETATM   44  H4  UNL     1     -12.642  -2.222   0.261  1.00  0.00           H  
HETATM   45  H5  UNL     1     -14.342  -2.707  -0.210  1.00  0.00           H  
HETATM   46  H6  UNL     1     -14.749  -0.463  -1.093  1.00  0.00           H  
HETATM   47  H7  UNL     1     -14.517  -0.552   0.651  1.00  0.00           H  
HETATM   48  H8  UNL     1     -12.251   0.374   0.491  1.00  0.00           H  
HETATM   49  H9  UNL     1     -13.586   1.407   0.026  1.00  0.00           H  
HETATM   50  H10 UNL     1     -11.810   2.012  -1.309  1.00  0.00           H  
HETATM   51  H11 UNL     1     -13.020   1.291  -2.352  1.00  0.00           H  
HETATM   52  H12 UNL     1     -11.570  -0.534  -2.962  1.00  0.00           H  
HETATM   53  H13 UNL     1     -10.670   0.975  -2.950  1.00  0.00           H  
HETATM   54  H14 UNL     1     -10.539  -0.946  -0.554  1.00  0.00           H  
HETATM   55  H15 UNL     1      -9.404  -0.880  -1.942  1.00  0.00           H  
HETATM   56  H16 UNL     1     -10.035   1.475  -0.068  1.00  0.00           H  
HETATM   57  H17 UNL     1      -8.847   1.446  -1.463  1.00  0.00           H  
HETATM   58  H18 UNL     1      -8.844  -0.445   0.914  1.00  0.00           H  
HETATM   59  H19 UNL     1      -7.678  -0.370  -0.484  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.957   1.890   0.171  1.00  0.00           H  
HETATM   61  H21 UNL     1      -8.145   1.896   1.548  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.001  -0.043   2.588  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.889   1.394   2.296  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.010   0.153   0.246  1.00  0.00           H  
HETATM   65  H25 UNL     1      -6.190  -1.156   0.615  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.165  -1.631   2.716  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.982  -1.728   1.359  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.301   0.569   3.344  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.084  -0.718   3.439  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.377   1.459   1.307  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.153   1.287   2.616  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.494  -0.785   0.348  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.270  -0.749   1.624  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.729   1.532  -0.385  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.501   0.214  -0.632  1.00  0.00           H  
HETATM   76  H36 UNL     1      -0.783   2.288   1.653  1.00  0.00           H  
HETATM   77  H37 UNL     1       0.391   0.971   1.686  1.00  0.00           H  
HETATM   78  H38 UNL     1       0.247   3.235  -0.436  1.00  0.00           H  
HETATM   79  H39 UNL     1       1.385   3.111   0.990  1.00  0.00           H  
HETATM   80  H40 UNL     1       2.559  -0.055  -2.586  1.00  0.00           H  
HETATM   81  H41 UNL     1       2.225  -1.498  -1.629  1.00  0.00           H  
HETATM   82  H42 UNL     1       4.566  -1.206  -1.691  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.490  -2.219   0.234  1.00  0.00           H  
HETATM   84  H44 UNL     1       3.432  -0.669   1.101  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.308  -1.739   1.685  1.00  0.00           H  
HETATM   86  H46 UNL     1       5.746   2.976  -1.491  1.00  0.00           H  
HETATM   87  H47 UNL     1       7.289   2.375  -2.206  1.00  0.00           H  
HETATM   88  H48 UNL     1       7.700   3.090   0.198  1.00  0.00           H  
HETATM   89  H49 UNL     1       6.396   1.984   0.683  1.00  0.00           H  
HETATM   90  H50 UNL     1       8.796   1.195  -0.975  1.00  0.00           H  
HETATM   91  H51 UNL     1       7.609   0.044  -0.276  1.00  0.00           H  
HETATM   92  H52 UNL     1       8.062   0.837   2.032  1.00  0.00           H  
HETATM   93  H53 UNL     1       9.398   1.845   1.428  1.00  0.00           H  
HETATM   94  H54 UNL     1      10.061  -0.232   2.609  1.00  0.00           H  
HETATM   95  H55 UNL     1       9.282  -1.254   1.411  1.00  0.00           H  
HETATM   96  H56 UNL     1      11.733   0.521   1.077  1.00  0.00           H  
HETATM   97  H57 UNL     1      11.592  -1.267   1.295  1.00  0.00           H  
HETATM   98  H58 UNL     1      10.675   0.296  -1.164  1.00  0.00           H  
HETATM   99  H59 UNL     1      10.436  -1.467  -0.968  1.00  0.00           H  
HETATM  100  H60 UNL     1      13.000   0.161  -1.187  1.00  0.00           H  
HETATM  101  H61 UNL     1      12.208  -0.751  -2.463  1.00  0.00           H  
HETATM  102  H62 UNL     1      12.717  -2.961  -1.258  1.00  0.00           H  
HETATM  103  H63 UNL     1      14.194  -1.979  -1.715  1.00  0.00           H  
HETATM  104  H64 UNL     1      13.179  -2.641   1.072  1.00  0.00           H  
HETATM  105  H65 UNL     1      14.640  -2.985   0.207  1.00  0.00           H  
HETATM  106  H66 UNL     1      14.047  -0.030   0.775  1.00  0.00           H  
HETATM  107  H67 UNL     1      14.949  -1.148   1.872  1.00  0.00           H  
HETATM  108  H68 UNL     1      15.519  -0.913   0.159  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   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   78   79
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   80   81
CONECT   24   25   27   82
CONECT   25   26   83   84
CONECT   26   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  104  105
CONECT   40  106  107  108
END

HMDB0094125
     RDKit          3D
DG(20:0/12:0/0:0)
108107  0  0  0  0  0  0  0  0999 V2000
  -13.0209   -2.4611   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4816   -2.0257   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8867   -0.6363   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9812    0.4946   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2461    0.9713   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2174    0.1858   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228   -0.2976   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3738    0.8493   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-Arachidoyl-2-lauroyl-sn-glycerol	HMDB
DG(32:0)	HMDB
DAG(20:0/12:0/0:0)	HMDB
DAG(32:0)	HMDB
Diacylglycerol(20:0/12:0/0:0)	HMDB
Diacylglycerol(32:0)	HMDB
Diacylglycerol	HMDB
Diglyceride	HMDB
Diacylglycerol(20:0/12:0)	HMDB
1-Arachidonyl-2-dodecanoyl-sn-glycerol	HMDB
DAG(20:0/12:0)	HMDB
1-Eicosanoyl-2-dodecanoyl-sn-glycerol	HMDB
DG(20:0/12:0)	HMDB
(2S)-2-(Dodecanoyloxy)-3-hydroxypropyl icosanoic acid	HMDB
1-arachidoyl-2-lauroyl-sn-glycerol	SMPDB, HMDB
DG(32:0)	SMPDB, HMDB
Dag(20:0/12:0/0:0)	SMPDB, HMDB
Dag(32:0)	SMPDB, HMDB
Diacylglycerol(20:0/12:0/0:0)	SMPDB, HMDB
Diacylglycerol(32:0)	SMPDB, HMDB
Diacylglycerol	SMPDB, HMDB
DG(20:0/12:0/0:0)	SMPDB

Molecular Formula

C₃₅H₆₈O₅

Average Mass

568.924

Monoisotopic Mass

568.50667529

IUPAC Name

(2S)-2-(dodecanoyloxy)-3-hydroxypropyl icosanoate

Traditional Name

(2S)-2-(dodecanoyloxy)-3-hydroxypropyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C35H68O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-21-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1

InChI Key

POIMJZUYMUGHPM-XIFFEERXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	9.93	ALOGPS
logP	12	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	75.02 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 (1 TMS) - 70eV, Positive	splash10-00wm-9456574000-1313f5dd3acd1959d8c7	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(20:0/12:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-a6675419407dc9ffb69c	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ldi-0099090000-783b99d798d213f5d787	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0670-0099090000-5acfef774fd1d66dc686	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-2709080000-9088f70003830e9473c2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-4589010000-50a022740aec4a9ea756	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fv-2967000000-f3461c24c0aad1e43dae	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-1961060000-706aa3b7a453ea8104e8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nb-4933020000-c46c62ccbe743acf30e7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5a-8931000000-770a51c74cbe99011b21	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-83d3342f154c7f0771aa	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-83d3342f154c7f0771aa	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-0099010000-5e48dc5cf4bac7f258ce	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-2d16a013111540b8e126	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ldi-0088090000-2acc38cdafa50a714fbe	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0670-0088090000-ed9377dd2b475eda90a2	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0094125

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066081

KNApSAcK ID

Not Available

Chemspider ID

74858542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802644

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for DG(20:0/12:0/0:0) (MMDBc0060195)

MOL for #<Metabolite:0x00007fecd33f4fe0>

3D MOL for #<Metabolite:0x00007fecd33f4fe0>

3D SDF for #<Metabolite:0x00007fecd33f4fe0>

3D-SDF for #<Metabolite:0x00007fecd33f4fe0>

PDB for #<Metabolite:0x00007fecd33f4fe0>

3D PDB for #<Metabolite:0x00007fecd33f4fe0>

SMILES for #<Metabolite:0x00007fecd33f4fe0>

INCHI for #<Metabolite:0x00007fecd33f4fe0>

Structure for #<Metabolite:0x00007fecd33f4fe0>

3D Structure for #<Metabolite:0x00007fecd33f4fe0>