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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:57:13 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0256468

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphatidylinositol(36:4)

Description

Phosphatidylinositol(36:4) belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. Based on a literature review a significant number of articles have been published on Phosphatidylinositol(36:4). This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphatidylinositol(36:4) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphatidylinositol(36:4) 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

  Mrv1652309112118572D          

 59 59  0  0  0  0            999 V2000
   15.1783   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0686   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1193   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4695   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2796   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6298   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1699   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8999   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9801   -4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5201   -5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3303   -5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8704   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2206   -6.3273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8442   -5.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5970   -6.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7607   -6.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4906   -7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0307   -8.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7607   -9.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9505   -9.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4105   -8.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805   -7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1404   -7.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6003   -8.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805  -10.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3008   -9.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8409   -8.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6003   -4.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2501   -3.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3303   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7902   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5201   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7902   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2501    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4400    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8999    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0897    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5497    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2796    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4695    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1193    3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792    3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  2  0  0  0  0
 16 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  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0256468
     RDKit          3D
Phosphatidylinositol(36:4)
138138  0  0  0  0  0  0  0  0999 V2000
    3.0252    4.6434   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    3.2565    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4102   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.0352   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    0.0501   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.1810   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -1.3860   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.7634   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.6711   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.1691   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.6471    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.1254    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.3415    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -3.4310    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -3.9214    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -3.4085    3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -3.9017    4.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -3.0065    5.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -2.4975    5.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -1.6454    4.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.2493    3.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.2403    4.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -0.4162    3.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.9309    4.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.8653    3.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    2.3300    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    1.8767    2.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    3.2873    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    3.6506    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    4.6719   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    5.0010   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    5.9977   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    5.9441   -3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    5.8730   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    5.9656   -4.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    5.9647   -5.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    4.7474   -5.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    4.9958   -6.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    3.8482   -6.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    3.4109   -4.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2385   -4.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    2.5076   -5.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.1164    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.3933    2.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -3.1697    2.3759 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8666   -3.0803    3.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.3033    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -4.7676    2.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -5.1247    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -5.5189   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -4.7407   -0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -6.9409   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -7.2459   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -7.9458    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -9.1919    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -7.5435    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -7.5322    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -6.2119    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -6.3898    1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    4.6744    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    4.8786   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    5.4123    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.8476    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    3.3543    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4107   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    2.8778   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    1.1186   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.6448    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.3019   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.9221   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    0.6393   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -2.2149   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -2.2786   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.5502   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.2119   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    0.6694   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.2697    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -1.4059    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.4257   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.6172    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -4.3130    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -3.2825    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -4.7395    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -2.5901    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -4.9139    4.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -4.2043    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -2.1025    5.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -3.4677    6.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -3.3387    6.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -1.9522    6.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.2851    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    0.7407    5.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.3525    5.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    2.9372    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    4.2166    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    4.1880    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    2.7732    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    5.5651    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    4.2389   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    5.3389    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    4.0344   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    6.2470   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    7.0616   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    6.8345   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    5.0741   -3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    6.7043   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    4.8760   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    6.8889   -5.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    5.1137   -5.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6243    6.8953   -5.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    4.5681   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    3.8518   -5.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    5.8906   -5.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    5.2354   -7.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    4.1407   -6.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.9757   -6.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    3.0485   -4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    4.2156   -4.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    2.0815   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.3653   -5.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    2.3329   -4.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    1.7767   -6.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    3.5415   -5.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.2403    4.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.4777    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -2.7024    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -4.2398    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -5.3434   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -4.6253   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -7.0793    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58137  1  0
 59138  1  0
M  END

  Mrv1652309112118572D          

 59 59  0  0  0  0            999 V2000
   15.1783   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0686   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1193   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4695   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2796   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6298   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1699   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8999   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8704   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2206   -6.3273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8442   -5.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7607   -6.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4906   -7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0307   -8.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7607   -9.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9505   -9.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4105   -8.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805   -7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1404   -7.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6003   -8.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805  -10.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3008   -9.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6003   -4.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2501   -3.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3303   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7902   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5201   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7902   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2501    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4400    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8999    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0897    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5497    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2796    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9294    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2289    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 23 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256468

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)

> <INCHI_KEY>
KIQYUSYSJTUGFZ-UHFFFAOYSA-N

> <FORMULA>
C45H79O13P

> <MOLECULAR_WEIGHT>
859.088

> <EXACT_MASS>
858.525829602

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.68711950427698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(hexadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
9.324643923333337

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462030662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
233.43820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hexadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256468
     RDKit          3D
Phosphatidylinositol(36:4)
138138  0  0  0  0  0  0  0  0999 V2000
    3.0252    4.6434   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    3.2565    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4102   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.0352   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    0.0501   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.1810   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -1.3860   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.7634   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.6711   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.1691   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.6471    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.1254    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.3415    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -3.4310    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -3.9214    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -3.4085    3.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -3.9017    4.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -3.0065    5.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -2.4975    5.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -1.6454    4.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.2493    3.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      28.333  -1.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.853  -2.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.861  -3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.374  -3.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.382  -4.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.894  -4.535   0.000  0.00  0.00           C+0
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HETATM   33  O   UNK     0      52.529 -13.557   0.000  0.00  0.00           O+0
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HETATM   46  C   UNK     0      49.000   0.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.488   0.412   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.480   1.577   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.968   1.285   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.959   2.450   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.463   3.905   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.455   5.069   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.943   4.778   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.935   5.942   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.423   5.651   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.414   6.815   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.902   6.524   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.894   7.688   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.382   7.397   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37   28                                                            
CONECT   38   20   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0256468
HETATM    1  C1  UNL     1       3.025   4.643  -0.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.603   3.257   0.189  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.051   2.410  -0.965  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.605   1.035  -0.819  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.172   0.050  -1.860  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.720  -0.181  -1.927  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.223  -1.386  -1.721  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.205  -1.763  -1.755  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.113  -0.671  -2.078  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.071  -0.169  -1.345  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.416  -0.647   0.012  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.806  -1.125   0.106  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.121  -2.341   0.459  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.216  -3.431   0.817  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.419  -3.921   2.211  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.301  -3.408   3.055  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.488  -3.902   4.414  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.241  -3.006   5.558  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.897  -2.497   5.842  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.292  -1.645   4.832  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.942  -1.249   3.843  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.928  -1.240   4.948  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.441  -0.416   3.874  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.023   0.931   4.461  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.329   1.865   3.422  1.00  0.00           O  
HETATM   26  C23 UNL     1      -0.643   2.330   2.565  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.822   1.877   2.783  1.00  0.00           O  
HETATM   28  C24 UNL     1      -0.476   3.287   1.438  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.808   3.651   0.878  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.684   4.672  -0.282  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.068   5.001  -0.714  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.274   5.998  -1.737  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.875   5.944  -3.124  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.413   5.873  -3.455  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.300   5.966  -4.984  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.034   5.965  -5.558  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.905   4.747  -5.369  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.229   4.996  -6.112  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.170   3.848  -6.068  1.00  0.00           C  
HETATM   40  C36 UNL     1       3.619   3.411  -4.715  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.573   2.238  -4.777  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.820   2.508  -5.555  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.794  -1.116   3.331  1.00  0.00           C  
HETATM   44  O5  UNL     1       0.491  -2.393   2.901  1.00  0.00           O  
HETATM   45  P1  UNL     1       1.912  -3.170   2.376  1.00  0.00           P  
HETATM   46  O6  UNL     1       2.867  -3.080   3.585  1.00  0.00           O  
HETATM   47  O7  UNL     1       2.590  -2.303   1.111  1.00  0.00           O  
HETATM   48  O8  UNL     1       1.734  -4.768   2.006  1.00  0.00           O  
HETATM   49  C40 UNL     1       0.651  -5.125   1.230  1.00  0.00           C  
HETATM   50  C41 UNL     1       1.085  -5.519  -0.177  1.00  0.00           C  
HETATM   51  O9  UNL     1       2.187  -4.741  -0.555  1.00  0.00           O  
HETATM   52  C42 UNL     1       1.511  -6.941  -0.294  1.00  0.00           C  
HETATM   53  O10 UNL     1       1.480  -7.246  -1.678  1.00  0.00           O  
HETATM   54  C43 UNL     1       0.659  -7.946   0.394  1.00  0.00           C  
HETATM   55  O11 UNL     1       1.264  -9.192   0.263  1.00  0.00           O  
HETATM   56  C44 UNL     1       0.529  -7.543   1.857  1.00  0.00           C  
HETATM   57  O12 UNL     1       1.733  -7.532   2.506  1.00  0.00           O  
HETATM   58  C45 UNL     1      -0.191  -6.212   1.854  1.00  0.00           C  
HETATM   59  O13 UNL     1      -1.307  -6.390   1.025  1.00  0.00           O  
HETATM   60  H1  UNL     1       1.976   4.674   0.285  1.00  0.00           H  
HETATM   61  H2  UNL     1       3.063   4.879  -1.101  1.00  0.00           H  
HETATM   62  H3  UNL     1       3.570   5.412   0.560  1.00  0.00           H  
HETATM   63  H4  UNL     1       3.285   2.848   1.172  1.00  0.00           H  
HETATM   64  H5  UNL     1       4.698   3.354   0.101  1.00  0.00           H  
HETATM   65  H6  UNL     1       1.962   2.411  -0.951  1.00  0.00           H  
HETATM   66  H7  UNL     1       3.480   2.878  -1.876  1.00  0.00           H  
HETATM   67  H8  UNL     1       4.719   1.119  -0.913  1.00  0.00           H  
HETATM   68  H9  UNL     1       3.431   0.645   0.201  1.00  0.00           H  
HETATM   69  H10 UNL     1       3.618   0.302  -2.839  1.00  0.00           H  
HETATM   70  H11 UNL     1       3.685  -0.922  -1.576  1.00  0.00           H  
HETATM   71  H12 UNL     1       1.060   0.639  -2.147  1.00  0.00           H  
HETATM   72  H13 UNL     1       1.915  -2.215  -1.509  1.00  0.00           H  
HETATM   73  H14 UNL     1      -0.434  -2.279  -0.823  1.00  0.00           H  
HETATM   74  H15 UNL     1      -0.329  -2.550  -2.557  1.00  0.00           H  
HETATM   75  H16 UNL     1      -0.962  -0.212  -3.078  1.00  0.00           H  
HETATM   76  H17 UNL     1      -2.708   0.669  -1.701  1.00  0.00           H  
HETATM   77  H18 UNL     1      -2.396   0.270   0.698  1.00  0.00           H  
HETATM   78  H19 UNL     1      -1.741  -1.406   0.407  1.00  0.00           H  
HETATM   79  H20 UNL     1      -4.643  -0.426  -0.135  1.00  0.00           H  
HETATM   80  H21 UNL     1      -5.213  -2.617   0.503  1.00  0.00           H  
HETATM   81  H22 UNL     1      -3.525  -4.313   0.166  1.00  0.00           H  
HETATM   82  H23 UNL     1      -2.162  -3.282   0.581  1.00  0.00           H  
HETATM   83  H24 UNL     1      -2.811  -4.740   2.554  1.00  0.00           H  
HETATM   84  H25 UNL     1      -4.906  -2.590   2.666  1.00  0.00           H  
HETATM   85  H26 UNL     1      -3.987  -4.914   4.555  1.00  0.00           H  
HETATM   86  H27 UNL     1      -5.592  -4.204   4.490  1.00  0.00           H  
HETATM   87  H28 UNL     1      -4.922  -2.103   5.444  1.00  0.00           H  
HETATM   88  H29 UNL     1      -4.631  -3.468   6.534  1.00  0.00           H  
HETATM   89  H30 UNL     1      -2.167  -3.339   6.092  1.00  0.00           H  
HETATM   90  H31 UNL     1      -2.946  -1.952   6.832  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.181  -0.285   3.140  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.881   0.741   5.073  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.799   1.353   5.130  1.00  0.00           H  
HETATM   94  H35 UNL     1       0.219   2.937   0.656  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.028   4.217   1.865  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.455   4.188   1.620  1.00  0.00           H  
HETATM   97  H38 UNL     1      -2.393   2.773   0.547  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.218   5.565   0.132  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.039   4.239  -1.055  1.00  0.00           H  
HETATM  100  H41 UNL     1      -3.601   5.339   0.255  1.00  0.00           H  
HETATM  101  H42 UNL     1      -3.650   4.034  -0.921  1.00  0.00           H  
HETATM  102  H43 UNL     1      -4.434   6.247  -1.776  1.00  0.00           H  
HETATM  103  H44 UNL     1      -2.963   7.062  -1.301  1.00  0.00           H  
HETATM  104  H45 UNL     1      -3.255   6.835  -3.724  1.00  0.00           H  
HETATM  105  H46 UNL     1      -3.390   5.074  -3.655  1.00  0.00           H  
HETATM  106  H47 UNL     1      -0.890   6.704  -2.959  1.00  0.00           H  
HETATM  107  H48 UNL     1      -1.017   4.876  -3.216  1.00  0.00           H  
HETATM  108  H49 UNL     1      -1.857   6.889  -5.324  1.00  0.00           H  
HETATM  109  H50 UNL     1      -1.898   5.114  -5.405  1.00  0.00           H  
HETATM  110  H51 UNL     1      -0.074   6.080  -6.689  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.624   6.895  -5.295  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.116   4.568  -4.302  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.446   3.852  -5.813  1.00  0.00           H  
HETATM  114  H55 UNL     1       2.743   5.891  -5.672  1.00  0.00           H  
HETATM  115  H56 UNL     1       1.942   5.235  -7.152  1.00  0.00           H  
HETATM  116  H57 UNL     1       4.108   4.141  -6.631  1.00  0.00           H  
HETATM  117  H58 UNL     1       2.781   2.976  -6.663  1.00  0.00           H  
HETATM  118  H59 UNL     1       2.736   3.049  -4.111  1.00  0.00           H  
HETATM  119  H60 UNL     1       4.128   4.216  -4.166  1.00  0.00           H  
HETATM  120  H61 UNL     1       4.902   2.081  -3.708  1.00  0.00           H  
HETATM  121  H62 UNL     1       4.004   1.365  -5.108  1.00  0.00           H  
HETATM  122  H63 UNL     1       6.756   2.333  -4.965  1.00  0.00           H  
HETATM  123  H64 UNL     1       5.877   1.777  -6.415  1.00  0.00           H  
HETATM  124  H65 UNL     1       5.893   3.541  -5.932  1.00  0.00           H  
HETATM  125  H66 UNL     1       1.460  -1.240   4.220  1.00  0.00           H  
HETATM  126  H67 UNL     1       1.295  -0.478   2.607  1.00  0.00           H  
HETATM  127  H68 UNL     1       3.464  -2.702   0.860  1.00  0.00           H  
HETATM  128  H69 UNL     1       0.006  -4.240   1.101  1.00  0.00           H  
HETATM  129  H70 UNL     1       0.235  -5.343  -0.868  1.00  0.00           H  
HETATM  130  H71 UNL     1       2.190  -4.625  -1.540  1.00  0.00           H  
HETATM  131  H72 UNL     1       2.584  -7.079   0.025  1.00  0.00           H  
HETATM  132  H73 UNL     1       1.103  -6.532  -2.217  1.00  0.00           H  
HETATM  133  H74 UNL     1      -0.341  -7.995  -0.066  1.00  0.00           H  
HETATM  134  H75 UNL     1       2.211  -9.078   0.513  1.00  0.00           H  
HETATM  135  H76 UNL     1      -0.138  -8.282   2.321  1.00  0.00           H  
HETATM  136  H77 UNL     1       2.433  -7.008   2.083  1.00  0.00           H  
HETATM  137  H78 UNL     1      -0.539  -5.884   2.827  1.00  0.00           H  
HETATM  138  H79 UNL     1      -1.393  -5.635   0.398  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   81   82
CONECT   15   16   16   83
CONECT   16   17   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   43   91
CONECT   24   25   92   93
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   94   95
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42  122  123  124
CONECT   43   44  125  126
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  127
CONECT   48   49
CONECT   49   50   58  128
CONECT   50   51   52  129
CONECT   51  130
CONECT   52   53   54  131
CONECT   53  132
CONECT   54   55   56  133
CONECT   55  134
CONECT   56   57   58  135
CONECT   57  136
CONECT   58   59  137
CONECT   59  138
END

HMDB0256468
     RDKit          3D
Phosphatidylinositol(36:4)
138138  0  0  0  0  0  0  0  0999 V2000
    3.0252    4.6434   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    3.2565    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4102   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.0352   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    0.0501   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.1810   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -1.3860   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.7634   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.6711   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.1691   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.6471    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.1254    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.3415    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3-(Hexadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinate	HMDB

Chemical Formula

C₄₅H₇₉O₁₃P

Average Molecular Weight

859.088

Monoisotopic Molecular Weight

858.525829602

IUPAC Name

[3-(hexadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

Traditional Name

3-(hexadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)

InChI Key

KIQYUSYSJTUGFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

Alternative Parents

Substituents

Diacylglycerophosphoinositol
Inositol phosphate
Dialkyl phosphate
Fatty acid ester
Cyclohexanol
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Endogenous

Endogenous (HMDB: HMDB0256468)

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	7.03	ALOGPS
logP	9.32	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	233.44 m³·mol⁻¹	ChemAxon
Polarizability	100.69 Å³	ChemAxon
Number of Rings	1	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]+	273.761	30932474
DeepCCS	[M-H]-	271.936	30932474
DeepCCS	[M-2H]-	305.176	30932474
DeepCCS	[M+Na]+	279.367	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphatidylinositol(36:4)	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	4935.0	Standard polar	33892256
Phosphatidylinositol(36:4)	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	4698.3	Standard non polar	33892256
Phosphatidylinositol(36:4)	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	5988.7	Semi standard non polar	33892256

Spectra

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75961280

PDB ID

Not Available

ChEBI ID

Not Available

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 Phosphatidylinositol(36:4) (HMDB0256468)

MOL for HMDB0256468 (Phosphatidylinositol(36:4))

3D MOL for HMDB0256468 (Phosphatidylinositol(36:4))

3D SDF for HMDB0256468 (Phosphatidylinositol(36:4))

3D-SDF for HMDB0256468 (Phosphatidylinositol(36:4))

PDB for HMDB0256468 (Phosphatidylinositol(36:4))

3D PDB for HMDB0256468 (Phosphatidylinositol(36:4))

SMILES for HMDB0256468 (Phosphatidylinositol(36:4))

INCHI for HMDB0256468 (Phosphatidylinositol(36:4))

Structure for HMDB0256468 (Phosphatidylinositol(36:4))

3D Structure for HMDB0256468 (Phosphatidylinositol(36:4))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized