MiMeDB: Showing metabocard for DG(24:0/16:0/0:0) (MMDBc0060233)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 21:32:36 UTC

Update Date

2023-02-03 21:32:36 UTC

Metabolite ID

MMDBc0060233

Metabolite Identification

Common Name

DG(24:0/16:0/0:0)

Description

DG(24:0/16:0/0:0) 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(24:0/16:0/0:0) 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 02231221442D          

 49 48  0  0  1  0            999 V2000
   21.2010   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8508   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8762   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991   -4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137   -4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8875   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6020   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4598   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1744   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8888   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6033   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3178   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0322   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1400   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8544   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9978   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7123   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4268   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1412   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8557   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5702   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.8584    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 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  5  1  0  0  0  0
 31 32  2  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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

HMDB0007794
     RDKit          3D
DG(24:0/16:0/0:0)
132131  0  0  0  0  0  0  0  0999 V2000
  -13.2442    6.1855   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5399    5.6290   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5815    4.5305   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9155    3.9887    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7337    3.3907    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1791    2.2432    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.6240    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5416    0.4621    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4456   -0.2595    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0122   -1.4435    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4102   -1.0650   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801   -2.3001   -2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -3.2864   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -2.9656   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741   -2.6079   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.4243   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.2946   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.2615    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -2.4753    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.5390    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -3.7898    2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -4.1166    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -4.3849    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -3.3862    3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -3.7601    3.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -2.0561    2.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.2149    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.0572    3.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4679   -0.5790    4.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.5846    6.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -0.2606    3.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -0.6899    3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.9337    3.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.0080    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -0.1115    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.5246    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -1.5792    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -1.0917    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809   -1.1501   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8424   -0.1856   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8012   -0.3300   -2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2275   -0.1794   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5654    1.1345   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695    2.3133   -2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894    2.1614   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    3.2647   -4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    3.7152   -5.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2267    4.2952   -4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3482    5.7104   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1067    7.3014   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1215    5.9936   -2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5984    5.2430   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9143    6.4280   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2070    3.7433   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5038    5.0153   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7050    3.1878    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3898    4.8036    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9183    4.1436    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    3.0861    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8943    2.4819   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9270    1.4071    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2266    2.3573    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3983    1.1905    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3716   -0.2148   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1772    0.8933   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796   -0.5955    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.4036    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8590   -2.1669   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3103   -2.0221    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5913   -0.3292   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2337   -0.5665   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -1.9054   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0629   -2.7652   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7600   -3.6810   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -4.1670   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -3.8074   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838   -2.0898   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.5272   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -1.7126   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -3.4183   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.2808   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -1.1560    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -0.3456   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -0.3208    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.1793   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -3.4281    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -2.4389    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.6735    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -2.5706    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -3.9487    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -4.6300    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -3.2125    4.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -4.9793    4.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -4.6560    4.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -5.3970    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -1.6341    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.2401    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.0591    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.3391    4.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -1.3892    5.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -0.2158    6.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.1143    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -0.3468    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    0.4986    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    0.3138    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -2.1098    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213   -2.0790    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768   -2.6270    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   -0.9043   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -1.7651    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105   -0.0426    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477   -0.9807    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1598   -2.1994   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084    0.8562   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076   -0.1800   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6888   -1.2620   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915    0.5500   -3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231221442D          

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M  END
> <DATABASE_ID>
MMDBc0060233

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
TYGGMAVESAKUGI-RWYGWLOXSA-N

> <FORMULA>
C43H84O5

> <MOLECULAR_WEIGHT>
681.1241

> <EXACT_MASS>
680.631875798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.51380650699903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl tetracosanoate

> <ALOGPS_LOGP>
10.63

> <JCHEM_LOGP>
15.559643102000003

> <ALOGPS_LOGS>
-7.67

> <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>
204.50690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007794
     RDKit          3D
DG(24:0/16:0/0:0)
132131  0  0  0  0  0  0  0  0999 V2000
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  -11.2266    2.3573    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3983    1.1905    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3716   -0.2148   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1772    0.8933   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796   -0.5955    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.4036    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8590   -2.1669   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3103   -2.0221    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5913   -0.3292   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2337   -0.5665   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -1.9054   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0629   -2.7652   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7600   -3.6810   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -4.1670   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -3.8074   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838   -2.0898   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.5272   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -1.7126   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -3.4183   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.2808   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -1.1560    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -0.3456   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -0.3208    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.1793   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -3.4281    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -2.4389    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.6735    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781   -2.5706    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -3.9487    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -4.6300    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -3.2125    4.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -4.9793    4.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -4.6560    4.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -5.3970    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -1.6341    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.2401    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.0591    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.3391    4.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -1.3892    5.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -0.2158    6.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.1143    3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -0.3468    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    0.4986    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    0.3138    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -2.1098    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213   -2.0790    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768   -2.6270    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   -0.9043   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -1.7651    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105   -0.0426    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477   -0.9807    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1598   -2.1994   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084    0.8562   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076   -0.1800   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6888   -1.2620   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5915    0.5500   -3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5007   -1.0253   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -0.3767   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897    1.3940   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6063    1.0872   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    2.3644   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7311    3.2283   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239    1.9101   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1317    1.2044   -4.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3803    3.0312   -5.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9278    4.1578   -4.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5998    4.4680   -6.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    2.8455   -6.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519    5.2726   -5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221    3.6835   -4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    4.5864   -3.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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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      39.575  -6.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.315  -7.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.055  -6.443   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      40.836  -7.170   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.795  -7.170   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.332  -8.626   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      39.412  -8.681   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       3.786  -7.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.120  -6.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.453  -7.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.787  -6.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.121  -7.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.454  -6.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.788  -7.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.122  -6.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.455  -7.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.789  -6.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.123  -7.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.457  -6.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.790  -7.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.124  -6.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.458  -7.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.791  -6.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.125  -7.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.459  -6.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.792  -7.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.126  -6.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.460  -7.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.793  -6.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.127  -7.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.461  -6.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      34.461  -4.860   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.993  -8.626   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.327  -9.396   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.660  -8.626   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.994  -9.396   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.328  -8.626   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.661  -9.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.995  -8.626   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.329  -9.396   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.662  -8.626   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.996  -9.396   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.330  -8.626   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.663  -9.396   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.997  -8.626   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.331  -9.396   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.664  -8.626   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.998  -9.396   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      35.998 -10.936   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   31                                                       
CONECT    6    2   48                                                       
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   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    6   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0007794
HETATM    1  C1  UNL     1     -13.244   6.186  -2.300  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.540   5.629  -0.928  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.581   4.531  -1.076  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.915   3.989   0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.734   3.391   0.968  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.179   2.243   0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.010   1.624   0.969  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.542   0.462   0.108  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.446  -0.260   0.836  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.012  -1.444   0.029  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.410  -1.065  -1.283  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.080  -2.300  -2.114  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.218  -3.286  -1.460  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.856  -2.966  -1.035  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.874  -2.608  -2.135  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.481  -2.424  -1.503  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.403  -1.295  -0.562  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.066  -1.261   0.226  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.983  -2.475   1.057  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.751  -2.539   1.962  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.870  -3.790   2.782  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.940  -4.117   3.827  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.484  -4.385   3.654  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.425  -3.386   3.191  1.00  0.00           C  
HETATM   25  O1  UNL     1       2.674  -3.760   3.025  1.00  0.00           O  
HETATM   26  O2  UNL     1       1.243  -2.056   2.890  1.00  0.00           O  
HETATM   27  C25 UNL     1       2.357  -1.215   2.502  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.273  -1.057   3.683  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.468  -0.579   4.892  1.00  0.00           C  
HETATM   30  O3  UNL     1       3.269  -0.585   6.033  1.00  0.00           O  
HETATM   31  O4  UNL     1       4.371  -0.261   3.416  1.00  0.00           O  
HETATM   32  C28 UNL     1       5.687  -0.690   3.524  1.00  0.00           C  
HETATM   33  O5  UNL     1       5.755  -1.934   3.873  1.00  0.00           O  
HETATM   34  C29 UNL     1       6.925  -0.008   3.330  1.00  0.00           C  
HETATM   35  C30 UNL     1       7.666  -0.112   2.051  1.00  0.00           C  
HETATM   36  C31 UNL     1       7.942  -1.525   1.630  1.00  0.00           C  
HETATM   37  C32 UNL     1       8.860  -1.579   0.397  1.00  0.00           C  
HETATM   38  C33 UNL     1      10.238  -1.092   0.800  1.00  0.00           C  
HETATM   39  C34 UNL     1      11.181  -1.150  -0.351  1.00  0.00           C  
HETATM   40  C35 UNL     1      10.842  -0.186  -1.438  1.00  0.00           C  
HETATM   41  C36 UNL     1      11.801  -0.330  -2.619  1.00  0.00           C  
HETATM   42  C37 UNL     1      13.227  -0.179  -2.187  1.00  0.00           C  
HETATM   43  C38 UNL     1      13.565   1.135  -1.607  1.00  0.00           C  
HETATM   44  C39 UNL     1      13.470   2.313  -2.557  1.00  0.00           C  
HETATM   45  C40 UNL     1      14.389   2.161  -3.714  1.00  0.00           C  
HETATM   46  C41 UNL     1      14.524   3.265  -4.679  1.00  0.00           C  
HETATM   47  C42 UNL     1      13.318   3.715  -5.424  1.00  0.00           C  
HETATM   48  C43 UNL     1      12.227   4.295  -4.579  1.00  0.00           C  
HETATM   49  H1  UNL     1     -12.348   5.710  -2.730  1.00  0.00           H  
HETATM   50  H2  UNL     1     -13.107   7.301  -2.190  1.00  0.00           H  
HETATM   51  H3  UNL     1     -14.121   5.994  -2.975  1.00  0.00           H  
HETATM   52  H4  UNL     1     -12.598   5.243  -0.517  1.00  0.00           H  
HETATM   53  H5  UNL     1     -13.914   6.428  -0.240  1.00  0.00           H  
HETATM   54  H6  UNL     1     -14.207   3.743  -1.743  1.00  0.00           H  
HETATM   55  H7  UNL     1     -15.504   5.015  -1.518  1.00  0.00           H  
HETATM   56  H8  UNL     1     -15.705   3.188   0.156  1.00  0.00           H  
HETATM   57  H9  UNL     1     -15.390   4.804   0.886  1.00  0.00           H  
HETATM   58  H10 UNL     1     -12.918   4.144   1.138  1.00  0.00           H  
HETATM   59  H11 UNL     1     -14.045   3.086   2.001  1.00  0.00           H  
HETATM   60  H12 UNL     1     -12.894   2.482  -0.825  1.00  0.00           H  
HETATM   61  H13 UNL     1     -13.927   1.407   0.122  1.00  0.00           H  
HETATM   62  H14 UNL     1     -11.227   2.357   1.160  1.00  0.00           H  
HETATM   63  H15 UNL     1     -12.398   1.191   1.897  1.00  0.00           H  
HETATM   64  H16 UNL     1     -12.372  -0.215  -0.129  1.00  0.00           H  
HETATM   65  H17 UNL     1     -11.177   0.893  -0.862  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.780  -0.596   1.837  1.00  0.00           H  
HETATM   67  H19 UNL     1      -9.547   0.404   0.936  1.00  0.00           H  
HETATM   68  H20 UNL     1     -10.859  -2.167  -0.152  1.00  0.00           H  
HETATM   69  H21 UNL     1      -9.310  -2.022   0.673  1.00  0.00           H  
HETATM   70  H22 UNL     1      -8.591  -0.329  -1.237  1.00  0.00           H  
HETATM   71  H23 UNL     1     -10.234  -0.567  -1.885  1.00  0.00           H  
HETATM   72  H24 UNL     1      -8.707  -1.905  -3.085  1.00  0.00           H  
HETATM   73  H25 UNL     1     -10.063  -2.765  -2.334  1.00  0.00           H  
HETATM   74  H26 UNL     1      -8.760  -3.681  -0.538  1.00  0.00           H  
HETATM   75  H27 UNL     1      -8.147  -4.167  -2.190  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.446  -3.807  -0.413  1.00  0.00           H  
HETATM   77  H29 UNL     1      -6.884  -2.090  -0.331  1.00  0.00           H  
HETATM   78  H30 UNL     1      -5.804  -3.527  -2.777  1.00  0.00           H  
HETATM   79  H31 UNL     1      -6.206  -1.713  -2.670  1.00  0.00           H  
HETATM   80  H32 UNL     1      -4.216  -3.418  -1.120  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.817  -2.281  -2.410  1.00  0.00           H  
HETATM   82  H34 UNL     1      -5.233  -1.156   0.144  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.361  -0.346  -1.174  1.00  0.00           H  
HETATM   84  H36 UNL     1      -3.092  -0.321   0.799  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.259  -1.179  -0.525  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.117  -3.428   0.523  1.00  0.00           H  
HETATM   87  H39 UNL     1      -3.865  -2.439   1.767  1.00  0.00           H  
HETATM   88  H40 UNL     1      -1.701  -1.674   2.642  1.00  0.00           H  
HETATM   89  H41 UNL     1      -0.878  -2.571   1.285  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.956  -3.949   3.069  1.00  0.00           H  
HETATM   91  H43 UNL     1      -1.762  -4.630   1.980  1.00  0.00           H  
HETATM   92  H44 UNL     1      -0.998  -3.212   4.581  1.00  0.00           H  
HETATM   93  H45 UNL     1      -1.428  -4.979   4.453  1.00  0.00           H  
HETATM   94  H46 UNL     1       0.866  -4.656   4.733  1.00  0.00           H  
HETATM   95  H47 UNL     1       0.675  -5.397   3.150  1.00  0.00           H  
HETATM   96  H48 UNL     1       2.911  -1.634   1.656  1.00  0.00           H  
HETATM   97  H49 UNL     1       1.908  -0.240   2.253  1.00  0.00           H  
HETATM   98  H50 UNL     1       3.641  -2.059   3.985  1.00  0.00           H  
HETATM   99  H51 UNL     1       1.917   0.339   4.716  1.00  0.00           H  
HETATM  100  H52 UNL     1       1.695  -1.389   5.053  1.00  0.00           H  
HETATM  101  H53 UNL     1       2.766  -0.216   6.822  1.00  0.00           H  
HETATM  102  H54 UNL     1       6.768   1.114   3.512  1.00  0.00           H  
HETATM  103  H55 UNL     1       7.641  -0.347   4.154  1.00  0.00           H  
HETATM  104  H56 UNL     1       8.592   0.499   2.158  1.00  0.00           H  
HETATM  105  H57 UNL     1       6.998   0.314   1.251  1.00  0.00           H  
HETATM  106  H58 UNL     1       7.054  -2.110   1.359  1.00  0.00           H  
HETATM  107  H59 UNL     1       8.521  -2.079   2.410  1.00  0.00           H  
HETATM  108  H60 UNL     1       8.977  -2.627   0.061  1.00  0.00           H  
HETATM  109  H61 UNL     1       8.433  -0.904  -0.344  1.00  0.00           H  
HETATM  110  H62 UNL     1      10.648  -1.765   1.613  1.00  0.00           H  
HETATM  111  H63 UNL     1      10.211  -0.043   1.167  1.00  0.00           H  
HETATM  112  H64 UNL     1      12.248  -0.981   0.010  1.00  0.00           H  
HETATM  113  H65 UNL     1      11.160  -2.199  -0.762  1.00  0.00           H  
HETATM  114  H66 UNL     1      11.008   0.856  -1.034  1.00  0.00           H  
HETATM  115  H67 UNL     1       9.808  -0.180  -1.782  1.00  0.00           H  
HETATM  116  H68 UNL     1      11.689  -1.262  -3.170  1.00  0.00           H  
HETATM  117  H69 UNL     1      11.591   0.550  -3.279  1.00  0.00           H  
HETATM  118  H70 UNL     1      13.501  -1.025  -1.477  1.00  0.00           H  
HETATM  119  H71 UNL     1      13.855  -0.377  -3.113  1.00  0.00           H  
HETATM  120  H72 UNL     1      12.890   1.394  -0.748  1.00  0.00           H  
HETATM  121  H73 UNL     1      14.606   1.087  -1.201  1.00  0.00           H  
HETATM  122  H74 UNL     1      12.412   2.364  -2.865  1.00  0.00           H  
HETATM  123  H75 UNL     1      13.731   3.228  -1.966  1.00  0.00           H  
HETATM  124  H76 UNL     1      15.424   1.910  -3.313  1.00  0.00           H  
HETATM  125  H77 UNL     1      14.132   1.204  -4.280  1.00  0.00           H  
HETATM  126  H78 UNL     1      15.380   3.031  -5.374  1.00  0.00           H  
HETATM  127  H79 UNL     1      14.928   4.158  -4.097  1.00  0.00           H  
HETATM  128  H80 UNL     1      13.600   4.468  -6.214  1.00  0.00           H  
HETATM  129  H81 UNL     1      12.909   2.846  -6.040  1.00  0.00           H  
HETATM  130  H82 UNL     1      11.852   5.273  -5.032  1.00  0.00           H  
HETATM  131  H83 UNL     1      11.322   3.684  -4.479  1.00  0.00           H  
HETATM  132  H84 UNL     1      12.559   4.586  -3.549  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   92   93
CONECT   23   24   94   95
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   96   97
CONECT   28   29   31   98
CONECT   29   30   99  100
CONECT   30  101
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48  128  129
CONECT   48  130  131  132
END

HMDB0007794
     RDKit          3D
DG(24:0/16:0/0:0)
132131  0  0  0  0  0  0  0  0999 V2000
  -13.2442    6.1855   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5399    5.6290   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5815    4.5305   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9155    3.9887    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7337    3.3907    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1791    2.2432    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104    1.6240    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5416    0.4621    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4456   -0.2595    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0122   -1.4435    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4102   -1.0650   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801   -2.3001   -2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -3.2864   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -2.9656   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741   -2.6079   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -2.4243   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -1.2946   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.2615    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -2.4753    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.5390    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -3.7898    2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -4.1166    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -4.3849    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -3.3862    3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -3.7601    3.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -2.0561    2.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.2149    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.0572    3.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4679   -0.5790    4.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.5846    6.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -0.2606    3.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -0.6899    3.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.9337    3.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.0080    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -0.1115    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.5246    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -1.5792    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -1.0917    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809   -1.1501   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8424   -0.1856   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8012   -0.3300   -2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2275   -0.1794   -2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5654    1.1345   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695    2.3133   -2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894    2.1614   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    3.2647   -4.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    3.7152   -5.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2267    4.2952   -4.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3482    5.7104   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1067    7.3014   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1215    5.9936   -2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5984    5.2430   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9143    6.4280   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2070    3.7433   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5038    5.0153   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7050    3.1878    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3898    4.8036    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9183    4.1436    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    3.0861    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8943    2.4819   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9270    1.4071    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2266    2.3573    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3983    1.1905    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3716   -0.2148   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1772    0.8933   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796   -0.5955    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    0.4036    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8590   -2.1669   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3103   -2.0221    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5913   -0.3292   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2337   -0.5665   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7069   -1.9054   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0629   -2.7652   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7600   -3.6810   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467   -4.1670   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -3.8074   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838   -2.0898   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.5272   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -1.7126   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-Lignoceroyl-2-palmitoyl-sn-glycerol	HMDB
DAG(24:0/16:0)	HMDB
DAG(40:0)	HMDB
DG(24:0/16:0)	HMDB
DG(40:0)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(24:0/16:0)	HMDB
Diacylglycerol(40:0)	HMDB
Diglyceride	HMDB
1-Tetracosanoyl-2-hexadecanoyl-sn-glycerol	HMDB
DG(24:0/16:0/0:0)	Lipid Annotator

Molecular Formula

C₄₃H₈₄O₅

Average Mass

681.1241

Monoisotopic Mass

680.631875798

IUPAC Name

(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl tetracosanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1

InChI Key

TYGGMAVESAKUGI-RWYGWLOXSA-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	1.4e-05 g/L	ALOGPS
logP	10.63	ALOGPS
logP	15.56	ChemAxon
logS	-7.7	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	42	ChemAxon
Refractivity	204.51 m³·mol⁻¹	ChemAxon
Polarizability	92.51 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 (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-a996981cc7eab232c7d1	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0009909000-b2d49f07f03274e56a56	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fs-0009909000-c6d1f1b302444d9b4d31	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q0-1297107000-328d12e642c9cf4949b3	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ri-3895403000-6c7378a8b68bfd3fc476	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0m2j-9533200000-5be18950762e20589f92	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-f14e65ae75b5f7d9ae8a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0008809000-e9aa5b69ded5a83b6087	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fs-0008809000-1683cd3272ea43da020f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-f13f4fb2a7eb01fe42d2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-f13f4fb2a7eb01fe42d2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000k-0019700100-fcfed51cab8e3718441c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05r0-2086309000-48740d2f24bfa1da71b2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-3079101000-106df609991fb3908108	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066s-2169000000-4d346470c91e676bb91c	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
MMDBr0037202	TG(10:0/16:0/24:0)	Decanoate (N-C10:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037302	TG(12:0/16:0/24:0)	DG(24:0/16:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037367	TG(14:0/16:0/24:0)	DG(24:0/16:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037418	TG(15:0/16:0/24:0)	DG(24:0/16:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880
MMDBr0037434	TG(16:0/16:0/24:0)	DG(24:0/16:0/0:0)	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

HMDB0007794

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024987

KNApSAcK ID

Not Available

Chemspider ID

24766452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478544

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for DG(24:0/16:0/0:0) (MMDBc0060233)

MOL for #<Metabolite:0x00007fd10d06fbe0>

3D MOL for #<Metabolite:0x00007fd10d06fbe0>

3D SDF for #<Metabolite:0x00007fd10d06fbe0>

3D-SDF for #<Metabolite:0x00007fd10d06fbe0>

PDB for #<Metabolite:0x00007fd10d06fbe0>

3D PDB for #<Metabolite:0x00007fd10d06fbe0>

SMILES for #<Metabolite:0x00007fd10d06fbe0>

INCHI for #<Metabolite:0x00007fd10d06fbe0>

Structure for #<Metabolite:0x00007fd10d06fbe0>

3D Structure for #<Metabolite:0x00007fd10d06fbe0>