MiMeDB: Showing metabocard for DG(20:0/15:0/0:0) (MMDBc0060198)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 21:27:24 UTC

Update Date

2023-02-03 21:27:24 UTC

Metabolite ID

MMDBc0060198

Metabolite Identification

Common Name

DG(20:0/15:0/0:0)

Description

DG(20:0/15:0/0:0) 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(20:0/15:0/0:0) 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


  Mrv0541 02231221182D          

 44 43  0  0  1  0            999 V2000
   22.6840   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0090   -4.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3338   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3592   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6587   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4821   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -5.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3705   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3719   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8008   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5153   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2297   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4904   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6340   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3484   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7773   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4806   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9095   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6239   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3385   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0528   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7675   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7675   -6.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  5  1  0  0  0  0
 27 28  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43  6  1  0  0  0  0
M  END

HMDB0007358
     RDKit          3D
DG(20:0/15:0/0:0)
117116  0  0  0  0  0  0  0  0999 V2000
  -16.0110    1.1734    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8107    1.4303    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6101    0.8671    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3203    1.0358    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0110    2.4572    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8519    2.7293   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4610    2.4268   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1334    1.0116   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    0.8358   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.6209    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186   -0.9991    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -2.4663    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824   -3.4159   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -3.6278   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -4.2050   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -3.4551   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -2.1620   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.4558   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.0381   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.4166   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.0534   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.8305    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    1.5034    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.7014    1.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8909    0.6858    2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.0213    2.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.3501    1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.6198    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.5684    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.3539    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.2671    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -0.0719   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -0.7047    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.1394    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777    0.3945    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1187   -0.7973   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264   -1.6643    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -1.0602    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182   -0.6038   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315   -0.0360   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2717    1.1322    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472    2.2597    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3128    2.7192   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2360    2.0383    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9130    0.8668    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8108    0.3053    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8002    2.5065    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0001    0.8928   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7698   -0.2377    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5015    1.2605    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4581    0.4325   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5705    0.5120    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7884    2.9657    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9309    3.0364   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9608    3.8464   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0273    2.2497   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1117    3.1043    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8403    2.8227   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748    0.7823    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4848    0.3470   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    1.1389   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381    1.5220    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094   -1.1863   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164   -0.8962    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -0.4639    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -0.6270   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -2.5525    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -2.6341    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -3.3367   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700   -4.4517    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -4.3552   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -2.7216   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -5.2740   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -4.3101   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.2930   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -4.0815   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -1.5379   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.5233   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.5254   -2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.0906   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -1.8867    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -0.2918   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    1.6111   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.5112    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -0.3288    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.2016    3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.1482    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.9876    3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.4502    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.9368    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602    1.6352   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0252    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0186   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -0.7610   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -1.6973    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -0.8571    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    1.1258    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -0.4024    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065    1.0928    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679    0.9980   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482   -0.4285   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2473   -1.4158   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1755    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012   -2.5333   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8460   -1.8500    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1727   -0.1808    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320    0.1745   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2759   -1.5003   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9003   -0.8631    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612    0.1801   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    0.8669    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    1.5514    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5375    1.9684   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    3.1116    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8812    3.6956   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866    2.0209   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3941    2.8062   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  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
 25 26  1  0
 24 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
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M  END


  Mrv0541 02231221182D          

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  2  6  1  6  0  0  0
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  8  9  1  0  0  0  0
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 43  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060198

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1

> <INCHI_KEY>
YUSDUTQKWUAENI-BHVANESWSA-N

> <FORMULA>
C38H74O5

> <MOLECULAR_WEIGHT>
610.9912

> <EXACT_MASS>
610.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.8153622832552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
13.336799776999998

> <ALOGPS_LOGS>
-7.54

> <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>
181.5019

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007358
     RDKit          3D
DG(20:0/15:0/0:0)
117116  0  0  0  0  0  0  0  0999 V2000
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    7.8751   -1.6973    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -0.8571    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    1.1258    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -0.4024    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065    1.0928    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679    0.9980   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482   -0.4285   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2473   -1.4158   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1755    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012   -2.5333   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8460   -1.8500    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1727   -0.1808    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320    0.1745   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2759   -1.5003   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9003   -0.8631    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612    0.1801   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    0.8669    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    1.5514    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5375    1.9684   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    3.1116    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8812    3.6956   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866    2.0209   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3941    2.8062   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  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
 25 26  1  0
 24 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  1  0
 40 41  1  0
 41 42  1  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
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  6 55  1  0
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  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
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 10 64  1  0
 11 65  1  0
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 35100  1  0
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 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
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 40109  1  0
 40110  1  0
 41111  1  0
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 42113  1  0
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 43115  1  0
 43116  1  0
 43117  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      42.343  -8.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.083  -9.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.823  -8.368   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.604  -9.096   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.563  -9.096   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.100 -10.551   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      42.181 -10.606   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      11.889  -9.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.223  -8.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.556  -9.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.890  -8.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.224  -9.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.557  -8.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.891  -9.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.225  -8.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.559  -9.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.892  -8.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.226  -9.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.560  -8.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.893  -9.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.227  -8.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.561  -9.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.894  -8.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.228  -9.096   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.562  -8.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.895  -9.096   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.229  -8.326   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      37.229  -6.786   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.115 -11.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.449 -10.551   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.783 -11.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.116 -10.551   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.450 -11.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.784 -10.551   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.118 -11.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.451 -10.551   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.764 -11.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.097 -10.551   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.431 -11.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.765 -10.551   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.099 -11.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.432 -10.551   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.766 -11.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      38.766 -12.848   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   27                                                       
CONECT    6    2   43                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
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    5   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44    6                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0007358
HETATM    1  C1  UNL     1     -16.011   1.173   1.314  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.811   1.430   0.392  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.610   0.867   1.075  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.320   1.036   0.258  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.011   2.457   0.002  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.852   2.729  -0.843  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.461   2.427  -0.520  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.133   1.012  -0.249  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.594   0.836  -0.087  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.382  -0.621   0.221  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.919  -0.999   0.375  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.792  -2.466   0.725  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.382  -3.416  -0.213  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.954  -3.628  -1.590  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.632  -4.205  -1.894  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.412  -3.455  -1.546  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.371  -2.162  -2.372  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.106  -1.456  -2.039  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.965  -1.038  -0.597  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.625  -0.417  -0.468  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.378  -1.053  -0.863  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.482   0.831   0.071  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.727   1.503   0.243  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.595   0.701   1.203  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.891   0.686   2.576  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.715   2.021   2.980  1.00  0.00           O  
HETATM   27  O4  UNL     1       2.825   1.350   1.405  1.00  0.00           O  
HETATM   28  C24 UNL     1       4.012   0.620   1.167  1.00  0.00           C  
HETATM   29  O5  UNL     1       3.899  -0.568   0.795  1.00  0.00           O  
HETATM   30  C25 UNL     1       5.266   1.354   1.384  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.173   1.267   0.216  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.672  -0.072  -0.163  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.500  -0.705   0.916  1.00  0.00           C  
HETATM   34  C29 UNL     1       8.716   0.139   1.269  1.00  0.00           C  
HETATM   35  C30 UNL     1       9.578   0.395   0.073  1.00  0.00           C  
HETATM   36  C31 UNL     1      10.119  -0.797  -0.619  1.00  0.00           C  
HETATM   37  C32 UNL     1      11.026  -1.664   0.157  1.00  0.00           C  
HETATM   38  C33 UNL     1      12.308  -1.060   0.624  1.00  0.00           C  
HETATM   39  C34 UNL     1      13.118  -0.604  -0.566  1.00  0.00           C  
HETATM   40  C35 UNL     1      14.432  -0.036  -0.099  1.00  0.00           C  
HETATM   41  C36 UNL     1      14.272   1.132   0.809  1.00  0.00           C  
HETATM   42  C37 UNL     1      13.547   2.260   0.148  1.00  0.00           C  
HETATM   43  C38 UNL     1      14.313   2.719  -1.069  1.00  0.00           C  
HETATM   44  H1  UNL     1     -16.236   2.038   1.958  1.00  0.00           H  
HETATM   45  H2  UNL     1     -16.913   0.867   0.706  1.00  0.00           H  
HETATM   46  H3  UNL     1     -15.811   0.305   1.995  1.00  0.00           H  
HETATM   47  H4  UNL     1     -14.800   2.507   0.212  1.00  0.00           H  
HETATM   48  H5  UNL     1     -15.000   0.893  -0.566  1.00  0.00           H  
HETATM   49  H6  UNL     1     -13.770  -0.238   1.157  1.00  0.00           H  
HETATM   50  H7  UNL     1     -13.501   1.261   2.086  1.00  0.00           H  
HETATM   51  H8  UNL     1     -12.458   0.432  -0.670  1.00  0.00           H  
HETATM   52  H9  UNL     1     -11.571   0.512   0.861  1.00  0.00           H  
HETATM   53  H10 UNL     1     -11.788   2.966   1.015  1.00  0.00           H  
HETATM   54  H11 UNL     1     -12.931   3.036  -0.315  1.00  0.00           H  
HETATM   55  H12 UNL     1     -10.961   3.846  -1.142  1.00  0.00           H  
HETATM   56  H13 UNL     1     -11.027   2.250  -1.889  1.00  0.00           H  
HETATM   57  H14 UNL     1      -9.112   3.104   0.323  1.00  0.00           H  
HETATM   58  H15 UNL     1      -8.840   2.823  -1.403  1.00  0.00           H  
HETATM   59  H16 UNL     1      -9.475   0.782   0.792  1.00  0.00           H  
HETATM   60  H17 UNL     1      -9.485   0.347  -1.019  1.00  0.00           H  
HETATM   61  H18 UNL     1      -7.181   1.139  -1.053  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.238   1.522   0.695  1.00  0.00           H  
HETATM   63  H20 UNL     1      -7.809  -1.186  -0.652  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.916  -0.896   1.144  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.600  -0.464   1.325  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.259  -0.627  -0.398  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.415  -2.553   1.693  1.00  0.00           H  
HETATM   68  H25 UNL     1      -4.773  -2.634   1.083  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.540  -3.337  -0.159  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.270  -4.452   0.300  1.00  0.00           H  
HETATM   71  H28 UNL     1      -6.716  -4.355  -2.052  1.00  0.00           H  
HETATM   72  H29 UNL     1      -6.113  -2.722  -2.253  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.577  -5.274  -1.503  1.00  0.00           H  
HETATM   74  H31 UNL     1      -4.599  -4.310  -3.044  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.235  -3.293  -0.488  1.00  0.00           H  
HETATM   76  H33 UNL     1      -2.510  -4.082  -1.883  1.00  0.00           H  
HETATM   77  H34 UNL     1      -4.238  -1.538  -2.226  1.00  0.00           H  
HETATM   78  H35 UNL     1      -3.269  -2.523  -3.432  1.00  0.00           H  
HETATM   79  H36 UNL     1      -1.957  -0.525  -2.639  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.201  -2.091  -2.272  1.00  0.00           H  
HETATM   81  H38 UNL     1      -1.977  -1.887   0.117  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.749  -0.292  -0.316  1.00  0.00           H  
HETATM   83  H40 UNL     1       1.308   1.611  -0.701  1.00  0.00           H  
HETATM   84  H41 UNL     1       0.563   2.511   0.639  1.00  0.00           H  
HETATM   85  H42 UNL     1       1.782  -0.329   0.868  1.00  0.00           H  
HETATM   86  H43 UNL     1       1.516   0.202   3.346  1.00  0.00           H  
HETATM   87  H44 UNL     1      -0.062   0.148   2.536  1.00  0.00           H  
HETATM   88  H45 UNL     1       0.305   1.988   3.876  1.00  0.00           H  
HETATM   89  H46 UNL     1       5.037   2.450   1.525  1.00  0.00           H  
HETATM   90  H47 UNL     1       5.706   0.937   2.321  1.00  0.00           H  
HETATM   91  H48 UNL     1       5.560   1.635  -0.676  1.00  0.00           H  
HETATM   92  H49 UNL     1       7.000   2.025   0.250  1.00  0.00           H  
HETATM   93  H50 UNL     1       7.267   0.019  -1.112  1.00  0.00           H  
HETATM   94  H51 UNL     1       5.815  -0.761  -0.339  1.00  0.00           H  
HETATM   95  H52 UNL     1       7.875  -1.697   0.597  1.00  0.00           H  
HETATM   96  H53 UNL     1       6.862  -0.857   1.797  1.00  0.00           H  
HETATM   97  H54 UNL     1       8.418   1.126   1.689  1.00  0.00           H  
HETATM   98  H55 UNL     1       9.239  -0.402   2.083  1.00  0.00           H  
HETATM   99  H56 UNL     1      10.407   1.093   0.409  1.00  0.00           H  
HETATM  100  H57 UNL     1       8.968   0.998  -0.653  1.00  0.00           H  
HETATM  101  H58 UNL     1      10.648  -0.429  -1.539  1.00  0.00           H  
HETATM  102  H59 UNL     1       9.247  -1.416  -0.946  1.00  0.00           H  
HETATM  103  H60 UNL     1      10.474  -2.175   1.003  1.00  0.00           H  
HETATM  104  H61 UNL     1      11.301  -2.533  -0.512  1.00  0.00           H  
HETATM  105  H62 UNL     1      12.846  -1.850   1.204  1.00  0.00           H  
HETATM  106  H63 UNL     1      12.173  -0.181   1.278  1.00  0.00           H  
HETATM  107  H64 UNL     1      12.532   0.174  -1.088  1.00  0.00           H  
HETATM  108  H65 UNL     1      13.276  -1.500  -1.212  1.00  0.00           H  
HETATM  109  H66 UNL     1      14.900  -0.863   0.520  1.00  0.00           H  
HETATM  110  H67 UNL     1      15.061   0.180  -0.988  1.00  0.00           H  
HETATM  111  H68 UNL     1      13.831   0.867   1.794  1.00  0.00           H  
HETATM  112  H69 UNL     1      15.291   1.551   1.095  1.00  0.00           H  
HETATM  113  H70 UNL     1      12.537   1.968  -0.155  1.00  0.00           H  
HETATM  114  H71 UNL     1      13.420   3.112   0.873  1.00  0.00           H  
HETATM  115  H72 UNL     1      13.881   3.696  -1.411  1.00  0.00           H  
HETATM  116  H73 UNL     1      14.187   2.021  -1.916  1.00  0.00           H  
HETATM  117  H74 UNL     1      15.394   2.806  -0.815  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77   78
CONECT   18   19   79   80
CONECT   19   20   81   82
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   83   84
CONECT   24   25   27   85
CONECT   25   26   86   87
CONECT   26   88
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43  115  116  117
END

HMDB0007358
     RDKit          3D
DG(20:0/15:0/0:0)
117116  0  0  0  0  0  0  0  0999 V2000
  -16.0110    1.1734    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8107    1.4303    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6101    0.8671    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3203    1.0358    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0110    2.4572    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8519    2.7293   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4610    2.4268   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1334    1.0116   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    0.8358   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817   -0.6209    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186   -0.9991    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -2.4663    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824   -3.4159   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -3.6278   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -4.2050   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -3.4551   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -2.1620   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.4558   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.0381   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.4166   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.0534   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.8305    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    1.5034    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.7014    1.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8909    0.6858    2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8247    1.3501    1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.6198    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.5684    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.3539    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.2671    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -0.0719   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -0.7047    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.1394    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777    0.3945    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1187   -0.7973   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264   -1.6643    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3078   -1.0602    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182   -0.6038   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315   -0.0360   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2717    1.1322    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472    2.2597    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3128    2.7192   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2360    2.0383    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9130    0.8668    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8108    0.3053    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8002    2.5065    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0001    0.8928   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7698   -0.2377    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5015    1.2605    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4581    0.4325   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5705    0.5120    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7884    2.9657    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9309    3.0364   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0273    2.2497   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1117    3.1043    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8403    2.8227   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748    0.7823    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4848    0.3470   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    1.1389   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381    1.5220    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094   -1.1863   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9164   -0.8962    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -0.4639    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -0.6270   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -2.5525    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -2.6341    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5395   -3.3367   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700   -4.4517    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -4.3552   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -2.7216   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -5.2740   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -4.3101   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.2930   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -4.0815   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -1.5379   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -2.5233   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -0.5254   -2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.0906   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -1.8867    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -0.2918   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    1.6111   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.5112    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -0.3288    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.2016    3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.1482    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.9876    3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.4502    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5602    1.6352   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0252    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8147   -0.7610   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2473   -1.4158   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1755    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1727   -0.1808    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2759   -1.5003   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9003   -0.8631    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612    0.1801   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    0.8669    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910    1.5514    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3941    2.8062   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  1 45  1  0
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 43115  1  0
 43116  1  0
 43117  1  0
M  END

Synonyms

Value	Source
Diacylglycerol(35:0)	HMDB
DAG(35:0)	HMDB
1-Arachidonyl-2-pentadecanoyl-sn-glycerol	HMDB
DG(20:0/15:0)	HMDB
DG(35:0)	HMDB
DAG(20:0/15:0)	HMDB
Diacylglycerol(20:0/15:0)	HMDB
Diacylglycerol	HMDB
1-Eicosanoyl-2-pentadecanoyl-sn-glycerol	HMDB
Diglyceride	HMDB
DG(20:0/15:0/0:0)	Lipid Annotator

Molecular Formula

C₃₈H₇₄O₅

Average Mass

610.9912

Monoisotopic Mass

610.553625478

IUPAC Name

(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl icosanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1

InChI Key

YUSDUTQKWUAENI-BHVANESWSA-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	1.8e-05 g/L	ALOGPS
logP	10.27	ALOGPS
logP	13.34	ChemAxon
logS	-7.5	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	37	ChemAxon
Refractivity	181.5 m³·mol⁻¹	ChemAxon
Polarizability	81.82 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	splash10-01dm-8295688000-fe325d448d02a7d6e81d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(20:0/15:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-87d47f0705e59e115454	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014n-0099063000-f8dfa535d7a8c4b57701	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016t-0099017000-4d95b23ecb532dd4e463	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-2079007000-b9003b331c2d3fe5ffb0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-2095000000-2938b9a1b6ed6818d048	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-2294000000-35960a0e5ed838a91a7f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-ec6802ffe9202cb49a7a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-ec6802ffe9202cb49a7a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00do-0009000000-0c8e462b1ce1c105e035	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ta-0291013000-eacc9442abca0c8f7450	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-3392000000-5287419c80d098c9087f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9761000000-e41b8f10b98367c26f44	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-57b429d6298432dc9bc8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014n-0099063000-3d21526eadfa1901c1b2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016t-0099017000-d7a67a7bceef1a55eedb	2021-09-25	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0037180	TG(10:0/15:0/20:0)	Decanoate (N-C10:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037282	TG(12:0/15:0/20:0)	DG(20:0/15:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037351	TG(14:0/15:0/20:0)	DG(20:0/15:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037405	TG(15:0/15:0/20:0)	DG(20:0/15:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880

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

HMDB0007358

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024551

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

53478187

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for DG(20:0/15:0/0:0) (MMDBc0060198)

MOL for #<Metabolite:0x00007fd12c9f5df8>

3D MOL for #<Metabolite:0x00007fd12c9f5df8>

3D SDF for #<Metabolite:0x00007fd12c9f5df8>

3D-SDF for #<Metabolite:0x00007fd12c9f5df8>

PDB for #<Metabolite:0x00007fd12c9f5df8>

3D PDB for #<Metabolite:0x00007fd12c9f5df8>

SMILES for #<Metabolite:0x00007fd12c9f5df8>

INCHI for #<Metabolite:0x00007fd12c9f5df8>

Structure for #<Metabolite:0x00007fd12c9f5df8>

3D Structure for #<Metabolite:0x00007fd12c9f5df8>