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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:58:59 UTC

Update Date

2021-09-26 23:03:42 UTC

HMDB ID

HMDB0251613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dipalmitoylphosphatidylglycerol

Description

Dipalmitoylphosphatidylglycerol, also known as C16:0 PG or C16:0 phosphatidylglycerol, belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. Based on a literature review a significant number of articles have been published on Dipalmitoylphosphatidylglycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dipalmitoylphosphatidylglycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dipalmitoylphosphatidylglycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652305301723422D          

 49 48  0  0  0  0            999 V2000
   16.5316   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2460   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1025   -8.5035    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9592   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2447   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6735   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8169   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -7.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9594   -9.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1025   -9.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3868  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6751   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2460   -9.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -7.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433   -7.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290  -10.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435  -11.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580  -10.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724  -11.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3868  -10.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156   -7.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448  -10.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -7.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866   -7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013  -11.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158  -10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 14  3  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  8  1  0  0  0  0
  8  3  1  0  0  0  0
  7  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  3 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13 15  1  0  0  0  0
 24 13  1  0  0  0  0
 11 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
 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
 12 32  1  0  0  0  0
  2 33  1  0  0  0  0
 23 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
 31 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
  7 44  2  0  0  0  0
 13 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0251613
     RDKit          3D
Dipalmitoylphosphatidylglycerol
124123  0  0  0  0  0  0  0  0999 V2000
  -11.3538    6.2211   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0378    5.1793   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0128    4.3234   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1194    3.6262   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0873    2.7466   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792    3.5367    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    2.5909    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    1.8666    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    0.9665    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -0.0587    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345   -0.9014    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327   -1.6856   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.6495    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -3.4850   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.7100   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.0026   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.5555   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.7586    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.0825    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -1.9521    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -3.2777    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -3.8427    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -5.2833    2.0018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8158   -5.0560    3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -5.6654    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -6.5221    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -7.1071    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -8.2115   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -9.2056    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -7.6627   -1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -6.6439   -2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.4299    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.4445    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.9191   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.9385    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.1963   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687   -0.7229   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -1.4053    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626   -1.0735    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -1.2997    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -0.6174   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142    0.9022   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597    1.4067   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414    2.9085   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3396    3.5004   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3440    5.0236   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    5.5798   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    7.1021   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    7.4472    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1397    6.9949   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    5.7396   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432    6.7448   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6423    4.5421   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6736    5.6489   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5789    3.5671    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160    5.0103    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6597    4.3745   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7800    2.9701   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5782    2.0984   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6621    2.0513    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8027    4.0396    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6054    4.3181   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    3.1390    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    1.8154    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    1.2794   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.6548   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    0.5244    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    1.6196    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -0.6919    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.4090    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000   -0.2502    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.6691    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -2.2874   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -1.0485   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.2971    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -2.1772    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -4.1107   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -4.2366   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -1.9638   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.4292   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.9366    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.0943    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -2.2849   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.8851    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -3.0699    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -5.7278    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -7.4945    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -6.3556   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -8.5976   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -8.8732    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -7.1594   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -8.4879   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -6.7450   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -1.4907    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.1453    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.5713   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.2575   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -1.0369   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    0.3724   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -1.1521    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -2.5366    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -0.0260    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -1.6849    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -2.4151    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -1.1536    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.9992   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107   -0.8314   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    1.2406   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    1.2976   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500    1.0543    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520    1.0970   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    3.2055    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    3.2930    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456    3.2200   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    3.2321   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679    5.2678   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    5.3773   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4376    7.5870   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    7.4242   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49124  1  0
M  END

  Mrv1652305301723422D          

 49 48  0  0  0  0            999 V2000
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   17.2460   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9592   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2447   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8157   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8169   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3881   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -7.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9594   -9.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1025   -9.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2434   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8144   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6724   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
 14  3  2  0  0  0  0
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  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13 15  1  0  0  0  0
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 29 30  1  0  0  0  0
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 12 32  1  0  0  0  0
  2 33  1  0  0  0  0
 23 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
 31 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
  7 44  2  0  0  0  0
 13 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251613

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)

> <INCHI_KEY>
BIABMEZBCHDPBV-UHFFFAOYSA-N

> <FORMULA>
C38H75O10P

> <MOLECULAR_WEIGHT>
722.982

> <EXACT_MASS>
722.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.38554033611291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
10.937051519333334

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
195.30890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C16:0 phosphatidylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251613
     RDKit          3D
Dipalmitoylphosphatidylglycerol
124123  0  0  0  0  0  0  0  0999 V2000
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   -8.1792    3.5367    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    2.5909    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0513   -0.0587    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345   -0.9014    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6041   -3.4850   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.7100   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.0026   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.5555   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.7586    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.0825    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -1.9521    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -3.2777    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -3.8427    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -5.2833    2.0018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8158   -5.0560    3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -5.6654    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -6.5221    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -7.1071    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -8.2115   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -9.2056    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -7.6627   -1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -6.6439   -2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.4299    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.4445    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5390   -0.9385    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.1963   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687   -0.7229   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -1.4053    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626   -1.0735    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -1.2997    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -0.6174   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142    0.9022   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597    1.4067   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414    2.9085   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3396    3.5004   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3440    5.0236   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    5.5798   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    7.1021   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    7.4472    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1397    6.9949   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6597    4.3745   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7800    2.9701   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8027    4.0396    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8587    1.2794   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.6548   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    0.5244    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    1.6196    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -0.6919    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.4090    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000   -0.2502    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.6691    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -2.2874   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -1.0485   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.2971    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -2.1772    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -4.1107   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -4.2366   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -1.9638   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.4292   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.9366    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.0943    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -2.2849   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.8851    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -3.0699    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -5.7278    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -7.4945    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -6.3556   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -8.5976   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -8.8732    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -7.1594   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -8.4879   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -6.7450   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -1.4907    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.1453    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.5713   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.2575   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -1.0369   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    0.3724   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -1.1521    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -2.5366    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -0.0260    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -1.6849    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -2.4151    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -1.1536    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.9992   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107   -0.8314   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    1.2406   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    1.2976   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500    1.0543    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520    1.0970   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    3.2055    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    3.2930    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456    3.2200   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    3.2321   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679    5.2678   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    5.3773   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395    5.2301    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    5.2904   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376    7.5870   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    7.4242   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4721    7.2541   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906    8.5367    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434    6.8004    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAY-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-17         0                                  
HETATM    1  C   UNK     0      30.859 -15.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.193 -16.643   0.000  0.00  0.00           C+0
HETATM    3  P   UNK     0      28.191 -15.873   0.000  0.00  0.00           P+0
HETATM    4  C   UNK     0      24.191 -16.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.857 -15.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.524 -15.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.189 -15.873   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      29.525 -16.643   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.523 -16.643   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.858 -16.643   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.856 -16.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.526 -15.873   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.857 -18.953   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.192 -14.333   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.191 -18.183   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.191 -17.413   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.522 -15.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.188 -16.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.855 -15.873   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.521 -16.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.187 -15.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.854 -16.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.520 -15.873   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.523 -18.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.189 -18.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.856 -18.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.522 -18.953   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.188 -18.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.855 -18.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.521 -18.183   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.187 -18.953   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      34.860 -16.643   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      32.193 -18.183   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.520 -14.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.853 -13.563   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.187 -14.333   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.521 -13.563   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.854 -14.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.187 -20.493   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.521 -21.263   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.855 -20.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.188 -21.263   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.522 -20.493   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.189 -14.333   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      22.857 -20.493   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.188 -13.563   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.522 -14.333   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.856 -21.263   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.189 -20.493   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1   12   33                                                  
CONECT    3   14   16    8   10                                             
CONECT    4   15    5    6                                                  
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11   44                                                  
CONECT    8    1    3                                                       
CONECT    9    7    5                                                       
CONECT   10    6    3                                                       
CONECT   11    7   17                                                       
CONECT   12    2   32                                                       
CONECT   13   15   24   45                                                  
CONECT   14    3                                                            
CONECT   15    4   13                                                       
CONECT   16    3                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   34                                                       
CONECT   24   13   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   39                                                       
CONECT   32   12                                                            
CONECT   33    2                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   46                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   48                                                       
CONECT   44    7                                                            
CONECT   45   13                                                            
CONECT   46   38   47                                                       
CONECT   47   46                                                            
CONECT   48   43   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0251613
HETATM    1  C1  UNL     1     -11.354   6.221  -1.754  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.038   5.179  -0.904  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.013   4.323  -0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.119   3.626  -1.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.087   2.747  -0.486  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.179   3.537   0.410  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.185   2.591   1.057  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.314   1.867   0.077  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.350   0.966   0.820  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.051  -0.059   1.671  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.935  -0.901   0.806  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.233  -1.686  -0.256  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.288  -2.649   0.425  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.604  -3.485  -0.605  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.781  -2.710  -1.554  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.664  -2.003  -0.900  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.732  -1.556  -1.671  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.482  -1.759   0.431  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.329  -1.082   0.944  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.154  -1.952   0.713  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.326  -3.278   1.507  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.541  -3.843   1.151  1.00  0.00           O  
HETATM   23  P1  UNL     1      -1.746  -5.283   2.002  1.00  0.00           P  
HETATM   24  O4  UNL     1      -2.816  -5.056   3.068  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.286  -5.665   2.762  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.264  -6.522   0.963  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.128  -7.107   0.378  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.564  -8.211  -0.571  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.284  -9.206   0.061  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.396  -7.663  -1.701  1.00  0.00           C  
HETATM   31  O8  UNL     1      -1.659  -6.644  -2.347  1.00  0.00           O  
HETATM   32  O9  UNL     1       1.099  -1.430   1.142  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.192  -1.445   0.250  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.978  -1.919  -0.883  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.539  -0.938   0.593  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.428  -1.196  -0.596  1.00  0.00           C  
HETATM   37  C26 UNL     1       5.869  -0.723  -0.367  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.491  -1.405   0.792  1.00  0.00           C  
HETATM   39  C28 UNL     1       7.863  -1.074   1.184  1.00  0.00           C  
HETATM   40  C29 UNL     1       9.004  -1.300   0.299  1.00  0.00           C  
HETATM   41  C30 UNL     1       9.115  -0.617  -1.001  1.00  0.00           C  
HETATM   42  C31 UNL     1       9.114   0.902  -0.920  1.00  0.00           C  
HETATM   43  C32 UNL     1      10.260   1.407  -0.106  1.00  0.00           C  
HETATM   44  C33 UNL     1      10.241   2.908  -0.040  1.00  0.00           C  
HETATM   45  C34 UNL     1      10.340   3.500  -1.409  1.00  0.00           C  
HETATM   46  C35 UNL     1      10.344   5.024  -1.313  1.00  0.00           C  
HETATM   47  C36 UNL     1       9.111   5.580  -0.674  1.00  0.00           C  
HETATM   48  C37 UNL     1       9.287   7.102  -0.665  1.00  0.00           C  
HETATM   49  C38 UNL     1      10.535   7.447   0.135  1.00  0.00           C  
HETATM   50  H1  UNL     1     -12.140   6.995  -1.997  1.00  0.00           H  
HETATM   51  H2  UNL     1     -10.974   5.740  -2.668  1.00  0.00           H  
HETATM   52  H3  UNL     1     -10.543   6.745  -1.180  1.00  0.00           H  
HETATM   53  H4  UNL     1     -12.642   4.542  -1.595  1.00  0.00           H  
HETATM   54  H5  UNL     1     -12.674   5.649  -0.127  1.00  0.00           H  
HETATM   55  H6  UNL     1     -11.579   3.567   0.425  1.00  0.00           H  
HETATM   56  H7  UNL     1     -10.416   5.010   0.491  1.00  0.00           H  
HETATM   57  H8  UNL     1      -9.660   4.374  -1.839  1.00  0.00           H  
HETATM   58  H9  UNL     1     -10.780   2.970  -1.774  1.00  0.00           H  
HETATM   59  H10 UNL     1      -8.578   2.098  -1.211  1.00  0.00           H  
HETATM   60  H11 UNL     1      -9.662   2.051   0.179  1.00  0.00           H  
HETATM   61  H12 UNL     1      -8.803   4.040   1.177  1.00  0.00           H  
HETATM   62  H13 UNL     1      -7.605   4.318  -0.153  1.00  0.00           H  
HETATM   63  H14 UNL     1      -6.510   3.139   1.745  1.00  0.00           H  
HETATM   64  H15 UNL     1      -7.758   1.815   1.651  1.00  0.00           H  
HETATM   65  H16 UNL     1      -6.859   1.279  -0.689  1.00  0.00           H  
HETATM   66  H17 UNL     1      -5.698   2.655  -0.430  1.00  0.00           H  
HETATM   67  H18 UNL     1      -4.671   0.524   0.085  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.741   1.620   1.482  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.310  -0.692   2.232  1.00  0.00           H  
HETATM   70  H21 UNL     1      -6.659   0.409   2.462  1.00  0.00           H  
HETATM   71  H22 UNL     1      -7.700  -0.250   0.344  1.00  0.00           H  
HETATM   72  H23 UNL     1      -7.436  -1.669   1.470  1.00  0.00           H  
HETATM   73  H24 UNL     1      -6.992  -2.287  -0.789  1.00  0.00           H  
HETATM   74  H25 UNL     1      -5.738  -1.049  -1.010  1.00  0.00           H  
HETATM   75  H26 UNL     1      -5.976  -3.297   1.064  1.00  0.00           H  
HETATM   76  H27 UNL     1      -4.569  -2.177   1.089  1.00  0.00           H  
HETATM   77  H28 UNL     1      -5.358  -4.111  -1.172  1.00  0.00           H  
HETATM   78  H29 UNL     1      -3.978  -4.237  -0.021  1.00  0.00           H  
HETATM   79  H30 UNL     1      -4.372  -1.964  -2.131  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.289  -3.429  -2.285  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.498  -0.937   2.049  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.184  -0.094   0.473  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.099  -2.285  -0.333  1.00  0.00           H  
HETATM   84  H35 UNL     1       0.551  -3.885   1.210  1.00  0.00           H  
HETATM   85  H36 UNL     1      -0.330  -3.070   2.595  1.00  0.00           H  
HETATM   86  H37 UNL     1       0.459  -5.728   2.127  1.00  0.00           H  
HETATM   87  H38 UNL     1      -0.498  -7.494   1.195  1.00  0.00           H  
HETATM   88  H39 UNL     1      -0.562  -6.356  -0.176  1.00  0.00           H  
HETATM   89  H40 UNL     1      -0.622  -8.598  -1.030  1.00  0.00           H  
HETATM   90  H41 UNL     1      -2.747  -8.873   0.893  1.00  0.00           H  
HETATM   91  H42 UNL     1      -3.322  -7.159  -1.354  1.00  0.00           H  
HETATM   92  H43 UNL     1      -2.585  -8.488  -2.404  1.00  0.00           H  
HETATM   93  H44 UNL     1      -1.865  -6.745  -3.314  1.00  0.00           H  
HETATM   94  H45 UNL     1       3.855  -1.491   1.507  1.00  0.00           H  
HETATM   95  H46 UNL     1       3.553   0.145   0.835  1.00  0.00           H  
HETATM   96  H47 UNL     1       4.022  -0.571  -1.428  1.00  0.00           H  
HETATM   97  H48 UNL     1       4.380  -2.257  -0.909  1.00  0.00           H  
HETATM   98  H49 UNL     1       6.416  -1.037  -1.302  1.00  0.00           H  
HETATM   99  H50 UNL     1       5.808   0.372  -0.275  1.00  0.00           H  
HETATM  100  H51 UNL     1       5.819  -1.152   1.684  1.00  0.00           H  
HETATM  101  H52 UNL     1       6.339  -2.537   0.735  1.00  0.00           H  
HETATM  102  H53 UNL     1       7.839  -0.026   1.619  1.00  0.00           H  
HETATM  103  H54 UNL     1       8.076  -1.685   2.137  1.00  0.00           H  
HETATM  104  H55 UNL     1       9.036  -2.415   0.068  1.00  0.00           H  
HETATM  105  H56 UNL     1       9.970  -1.154   0.864  1.00  0.00           H  
HETATM  106  H57 UNL     1       8.550  -0.999  -1.843  1.00  0.00           H  
HETATM  107  H58 UNL     1      10.211  -0.831  -1.338  1.00  0.00           H  
HETATM  108  H59 UNL     1       9.183   1.241  -1.978  1.00  0.00           H  
HETATM  109  H60 UNL     1       8.181   1.298  -0.506  1.00  0.00           H  
HETATM  110  H61 UNL     1      10.150   1.054   0.958  1.00  0.00           H  
HETATM  111  H62 UNL     1      11.252   1.097  -0.520  1.00  0.00           H  
HETATM  112  H63 UNL     1       9.260   3.205   0.418  1.00  0.00           H  
HETATM  113  H64 UNL     1      11.028   3.293   0.649  1.00  0.00           H  
HETATM  114  H65 UNL     1       9.446   3.220  -2.025  1.00  0.00           H  
HETATM  115  H66 UNL     1      11.277   3.232  -1.934  1.00  0.00           H  
HETATM  116  H67 UNL     1      11.268   5.268  -0.749  1.00  0.00           H  
HETATM  117  H68 UNL     1      10.448   5.377  -2.376  1.00  0.00           H  
HETATM  118  H69 UNL     1       9.039   5.230   0.357  1.00  0.00           H  
HETATM  119  H70 UNL     1       8.236   5.290  -1.280  1.00  0.00           H  
HETATM  120  H71 UNL     1       8.438   7.587  -0.178  1.00  0.00           H  
HETATM  121  H72 UNL     1       9.476   7.424  -1.710  1.00  0.00           H  
HETATM  122  H73 UNL     1      11.472   7.254  -0.433  1.00  0.00           H  
HETATM  123  H74 UNL     1      10.491   8.537   0.381  1.00  0.00           H  
HETATM  124  H75 UNL     1      10.543   6.800   1.045  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   81   82
CONECT   20   21   32   83
CONECT   21   22   84   85
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   86
CONECT   26   27
CONECT   27   28   87   88
CONECT   28   29   30   89
CONECT   29   90
CONECT   30   31   91   92
CONECT   31   93
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49  122  123  124
END

HMDB0251613
     RDKit          3D
Dipalmitoylphosphatidylglycerol
124123  0  0  0  0  0  0  0  0999 V2000
  -11.3538    6.2211   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0378    5.1793   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0128    4.3234   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1194    3.6262   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0873    2.7466   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792    3.5367    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    2.5909    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    1.8666    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    0.9665    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -0.0587    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345   -0.9014    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327   -1.6856   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.6495    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -3.4850   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -2.7100   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.0026   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.5555   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.7586    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.0825    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -1.9521    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -3.2777    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -3.8427    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -5.2833    2.0018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8158   -5.0560    3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -5.6654    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -6.5221    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -7.1071    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -8.2115   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -9.2056    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -7.6627   -1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -6.6439   -2.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.4299    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.4445    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.9191   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.9385    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.1963   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687   -0.7229   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -1.4053    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626   -1.0735    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -1.2997    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -0.6174   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142    0.9022   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597    1.4067   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414    2.9085   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3396    3.5004   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3440    5.0236   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    5.5798   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    7.1021   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    7.4472    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1397    6.9949   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    5.7396   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432    6.7448   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6423    4.5421   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6736    5.6489   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5789    3.5671    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160    5.0103    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6597    4.3745   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7800    2.9701   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5782    2.0984   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6621    2.0513    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8027    4.0396    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6054    4.3181   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    3.1390    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    1.8154    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    1.2794   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    2.6548   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    0.5244    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    1.6196    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -0.6919    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.4090    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7000   -0.2502    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4365   -1.6691    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916   -2.2874   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -1.0485   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -3.2971    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -2.1772    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -4.1107   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -4.2366   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -1.9638   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.4292   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.9366    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.0943    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -2.2849   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.8851    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -3.0699    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -5.7278    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -7.4945    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -6.3556   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -8.5976   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -8.8732    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -7.1594   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -8.4879   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -6.7450   -3.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -1.4907    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.1453    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.5713   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.2575   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -1.0369   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    0.3724   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -1.1521    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -2.5366    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -0.0260    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -1.6849    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -2.4151    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696   -1.1536    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.9992   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107   -0.8314   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827    1.2406   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    1.2976   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500    1.0543    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520    1.0970   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    3.2055    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    3.2930    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456    3.2200   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    3.2321   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679    5.2678   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    5.3773   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395    5.2301    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    5.2904   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376    7.5870   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    7.4242   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4721    7.2541   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906    8.5367    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434    6.8004    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47119  1  0
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 48121  1  0
 49122  1  0
 49123  1  0
 49124  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dipalmitoyl-phosphatidyl-glycerole	ChEBI
1,2-Dipalmitoylphosphatidylglycerol	ChEBI
C16:0 PG	ChEBI
C16:0 Phosphatidylglycerol	ChEBI
1,2-Dipalmitoyl-sn-glycero-3-phosphoglycerol	HMDB
DPPG	HMDB
Dipalmitoylphosphatidylglycerol	ChEBI

Chemical Formula

C₃₈H₇₅O₁₀P

Average Molecular Weight

722.982

Monoisotopic Molecular Weight

722.509785613

IUPAC Name

[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

Traditional Name

C16:0 phosphatidylglycerol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)

InChI Key

BIABMEZBCHDPBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylglycerol (CHEBI:60724 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.8	ALOGPS
logP	10.94	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	195.31 m³·mol⁻¹	ChemAxon
Polarizability	87.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.414	30932474
DeepCCS	[M-H]-	271.056	30932474
DeepCCS	[M-2H]-	303.941	30932474
DeepCCS	[M+Na]+	280.414	30932474
AllCCS	[M+H]+	282.4	32859911
AllCCS	[M+H-H2O]+	282.3	32859911
AllCCS	[M+NH4]+	282.5	32859911
AllCCS	[M+Na]+	282.5	32859911
AllCCS	[M-H]-	270.6	32859911
AllCCS	[M+Na-2H]-	275.3	32859911
AllCCS	[M+HCOO]-	280.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dipalmitoylphosphatidylglycerol,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4982.1	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4458.2	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6622.9	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4980.5	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4468.0	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6597.6	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5022.5	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4452.7	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6043.0	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4966.1	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4426.8	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6217.4	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4948.1	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4457.9	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5675.4	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4936.2	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4452.1	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5650.1	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5260.1	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4548.6	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6519.9	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5253.3	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4571.7	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6500.3	Standard polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5275.3	Semi standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4539.7	Standard non polar	33892256
Dipalmitoylphosphatidylglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6035.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 45V, Negative-QTOF	splash10-0a4i-0090000300-afa1f1eebcd5c156bf96	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 10V, Positive-QTOF	splash10-06g0-5180921800-c8613831e6eef60ef393	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 20V, Positive-QTOF	splash10-05ra-6392521200-00c7b334f4365f67c11a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 40V, Positive-QTOF	splash10-0a6s-9253241000-335797cc07c378744532	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 10V, Negative-QTOF	splash10-0abi-0190401300-a234f1e57be8ca5e75ad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 20V, Negative-QTOF	splash10-0a6r-5291201000-5787d4ea0b9f0fc7d567	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 40V, Negative-QTOF	splash10-004i-9020100000-f906d8c06d21537e8f6b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 10V, Negative-QTOF	splash10-00di-0000000900-328e530a2d2faa8d4262	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 20V, Negative-QTOF	splash10-0ai0-0191300900-4c157e4a88670f55e986	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipalmitoylphosphatidylglycerol 40V, Negative-QTOF	splash10-05fr-0391300900-7b21b7f0292897a35d84	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02043

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65144

PDB ID

Not Available

ChEBI ID

60724

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dipalmitoylphosphatidylglycerol (HMDB0251613)

MOL for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

3D MOL for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

3D SDF for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

3D-SDF for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

PDB for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

3D PDB for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

SMILES for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

INCHI for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

Structure for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

3D Structure for HMDB0251613 (Dipalmitoylphosphatidylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra