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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-03-20 01:48:24 UTC

Update Date

2022-11-30 19:53:42 UTC

HMDB ID

HMDB0240260

Secondary Accession Numbers

None

Metabolite Identification

Common Name

LysoPI(20:0/0:0)

Description

LysoPI(20:0/0:0) is a lysophosphatidylinositol. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic. However, it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylinositols can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPI(20:0/0:0), in particular, consists of one chain of arachidic acid at the C-1 position.

Structure

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


  Mrv1652309261918412D          

 42 42  0  0  0  0            999 V2000
 9941.3874 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.6761 9932.9585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9939.9670 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2577 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9932.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8393 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.0866 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.2678 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.3874 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9935.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8051 9932.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9932.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9933.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8051 9934.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9933.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9932.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1309 9932.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9933.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7065 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.9922 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2781 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5639 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8497 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1356 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4213 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7070 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.9928 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.2787 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.5645 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.8503 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.1361 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.4218 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.7078 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.9936 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.2793 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9923.5692 9932.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9922.8598 9932.5608    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
  2  8  2  0  0  0  0
  2  9  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
  5  7  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0240260
     RDKit          3D
LysoPI(20:0/0:0)
 99 99  0  0  0  0  0  0  0  0999 V2000
    6.6725   -0.0575    4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    1.0085    3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    0.9237    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.4338    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.6861    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    0.2980   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609    0.2425   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.4374   -2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.5322   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.1841   -4.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -1.1609   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.1787   -3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    0.1764   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.1865   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.7591   -1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.3329   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.1803   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.2238   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.1622   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.0641   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.1024   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.1526    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.0674    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -1.2048    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1086   -2.3408    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -1.1238    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644    0.0137    2.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.2100    3.9895 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7789    1.0231    5.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729   -1.2735    4.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403    1.0831    3.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5304    0.7415    2.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9137    0.1747    2.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9174   -0.9085    3.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -0.3242    1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3878   -1.1637    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4531    0.8399    0.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2021    0.4417   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6821    2.0537    0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5304    3.0249    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4523    1.8345    1.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1790    3.0420    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    0.2332    5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -1.0196    4.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -0.1263    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435    2.0347    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6345    0.8816    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    1.7596    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    1.1149    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.5723    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -1.1825    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -1.7072    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -0.8028   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    0.1938    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.3514    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -0.7135   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    1.0372   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    1.5059   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    0.3951   -3.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -1.5588   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -0.4817   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    0.8488   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -0.2317   -5.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -2.2071   -4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.8272   -5.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -1.5671   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -1.9470   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.8555   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.6211   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.1019   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.2176   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.6911   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.8004   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.7310   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4642   -3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.2078   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.7271   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -1.8268   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -1.7474   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.5877   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.8168   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.9194    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0731    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -1.3074    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -2.2704    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.9839    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -2.0466    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757   -1.3852    5.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041   -0.1078    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6780    0.9356    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7373   -1.4481    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4176   -0.9191    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4655   -1.6271    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5509    1.1094    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0323    0.2197   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3634    2.5404   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0569    3.4555    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725    1.6980    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935    3.8061    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  6
 25 85  1  0
 26 86  1  0
 26 87  1  0
 30 88  1  0
 32 89  1  6
 33 90  1  1
 34 91  1  0
 35 92  1  6
 36 93  1  0
 37 94  1  6
 38 95  1  0
 39 96  1  6
 40 97  1  0
 41 98  1  6
 42 99  1  0
M  END


  Mrv1652309261918412D          

 42 42  0  0  0  0            999 V2000
 9941.3874 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.6761 9932.9585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9939.9670 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2577 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9932.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8393 9932.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5485 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.0866 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.2678 9933.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9931.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9932.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.3874 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8038 9935.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2241 9934.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8051 9932.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9932.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5148 9933.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8051 9934.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9933.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.0953 9932.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1309 9932.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4206 9933.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7065 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.9922 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2781 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5639 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8497 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1356 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4213 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7070 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.9928 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.2787 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.5645 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.8503 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.1361 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.4218 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.7078 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.9936 9932.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.2793 9932.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9923.5692 9932.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9922.8598 9932.5608    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
  2  8  2  0  0  0  0
  2  9  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
  5  7  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240260

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38)/t22-,24-,25-,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
PEXRQSSMRCDBAO-NWAGDNPJSA-N

> <FORMULA>
C29H57O12P

> <MOLECULAR_WEIGHT>
628.737

> <EXACT_MASS>
628.358764273

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.81603142997284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(icosanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.851276647666668

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972873329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
155.38039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(icosanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240260
     RDKit          3D
LysoPI(20:0/0:0)
 99 99  0  0  0  0  0  0  0  0999 V2000
    6.6725   -0.0575    4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    1.0085    3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    0.9237    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.4338    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.6861    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    0.2980   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609    0.2425   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.4374   -2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.5322   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.1841   -4.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -1.1609   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.1787   -3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    0.1764   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.1865   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.7591   -1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.3329   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.1803   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.2238   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.1622   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.0641   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.1024   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.1526    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.0674    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -1.2048    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1086   -2.3408    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -1.1238    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644    0.0137    2.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.2100    3.9895 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7789    1.0231    5.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729   -1.2735    4.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403    1.0831    3.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5304    0.7415    2.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9137    0.1747    2.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9174   -0.9085    3.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2866   -0.3242    1.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3878   -1.1637    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4531    0.8399    0.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2021    0.4417   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6821    2.0537    0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5304    3.0249    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4523    1.8345    1.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1790    3.0420    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    0.2332    5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -1.0196    4.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -0.1263    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435    2.0347    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6345    0.8816    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    1.7596    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    1.1149    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.5723    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -1.1825    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -1.7072    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -0.8028   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    0.1938    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.3514    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983   -0.7135   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    1.0372   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    1.5059   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    0.3951   -3.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -1.5588   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -0.4817   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    0.8488   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -0.2317   -5.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -2.2071   -4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.8272   -5.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -1.5671   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -1.9470   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.8555   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    0.6211   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -0.1019   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.2176   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.6911   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.8004   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.7310   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4642   -3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.2078   -3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.7271   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -1.8268   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -1.7474   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.5877   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.8168   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.9194    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0731    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -1.3074    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -2.2704    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.9839    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -2.0466    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757   -1.3852    5.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041   -0.1078    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7373   -1.4481    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4176   -0.9191    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5725    1.6980    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935    3.8061    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 79  1  0
 19 80  1  0
 19 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  6
 25 85  1  0
 26 86  1  0
 26 87  1  0
 30 88  1  0
 32 89  1  6
 33 90  1  1
 34 91  1  0
 35 92  1  6
 36 93  1  0
 37 94  1  6
 38 95  1  0
 39 96  1  6
 40 97  1  0
 41 98  1  6
 42 99  1  0
M  END

HEADER    PROTEIN                                 26-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-19         0                                  
HETATM    1  O   UNK     0    8557.2568540.762   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8555.9298541.523   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8554.6058540.762   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8553.2818541.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8551.9578540.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8550.6338541.523   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8551.9578539.231   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8556.6958542.848   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8555.1678542.848   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8559.9008539.231   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8562.5528540.762   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8557.2568543.819   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8559.9008545.347   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8562.5528543.819   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8559.9038540.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8561.2288541.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8561.2288543.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8559.9038543.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8558.5788543.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8558.5788541.524   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8549.3118540.790   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8547.9858541.553   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8547.9858542.994   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8546.6528540.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8545.3198541.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8543.9868540.782   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8542.6538541.553   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8541.3198540.782   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8539.9868541.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8538.6538540.782   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8537.3208541.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8535.9878540.782   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8534.6548541.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8533.3208540.782   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8531.9878541.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8530.6548540.782   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8529.3218541.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8527.9888540.782   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8526.6558541.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8525.3218540.782   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8523.9968541.546   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8522.6728540.780   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    8    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   21                                                       
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10   15                                                            
CONECT   11   16                                                            
CONECT   12   19                                                            
CONECT   13   18                                                            
CONECT   14   17                                                            
CONECT   15   16   20   10                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   14                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   12                                                  
CONECT   20   15   19    1                                                  
CONECT   21   22    6                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

COMPND    HMDB0240260
HETATM    1  C1  UNL     1       6.672  -0.058   4.210  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.599   1.008   3.717  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.672   0.924   2.185  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.196  -0.434   1.867  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.321  -0.686   0.351  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.239   0.298  -0.243  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.561   0.243  -1.667  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.617   0.437  -2.757  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.495  -0.532  -2.878  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.659  -0.184  -4.147  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.546  -1.161  -4.308  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.631  -1.179  -3.125  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.044   0.176  -2.901  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.107   0.186  -1.720  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.952  -0.759  -1.906  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.195  -0.333  -3.119  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.001  -1.180  -3.445  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.031  -1.224  -2.347  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.552   0.162  -2.021  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.565   0.064  -0.945  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.789  -0.102  -1.179  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.200   0.153   0.384  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.113   0.067   1.449  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.891  -1.205   1.503  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.109  -2.341   1.644  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.767  -1.124   2.761  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.564   0.014   2.660  1.00  0.00           O  
HETATM   28  P1  UNL     1      -6.573   0.210   3.989  1.00  0.00           P  
HETATM   29  O5  UNL     1      -5.779   1.023   5.018  1.00  0.00           O  
HETATM   30  O6  UNL     1      -6.873  -1.274   4.677  1.00  0.00           O  
HETATM   31  O7  UNL     1      -7.940   1.083   3.608  1.00  0.00           O  
HETATM   32  C24 UNL     1      -8.530   0.741   2.406  1.00  0.00           C  
HETATM   33  C25 UNL     1      -9.914   0.175   2.544  1.00  0.00           C  
HETATM   34  O8  UNL     1      -9.917  -0.909   3.390  1.00  0.00           O  
HETATM   35  C26 UNL     1     -10.287  -0.324   1.140  1.00  0.00           C  
HETATM   36  O9  UNL     1     -11.388  -1.164   1.192  1.00  0.00           O  
HETATM   37  C27 UNL     1     -10.453   0.840   0.219  1.00  0.00           C  
HETATM   38  O10 UNL     1     -10.202   0.442  -1.103  1.00  0.00           O  
HETATM   39  C28 UNL     1      -9.682   2.054   0.587  1.00  0.00           C  
HETATM   40  O11 UNL     1     -10.530   3.025   1.172  1.00  0.00           O  
HETATM   41  C29 UNL     1      -8.452   1.834   1.380  1.00  0.00           C  
HETATM   42  O12 UNL     1      -8.179   3.042   2.066  1.00  0.00           O  
HETATM   43  H1  UNL     1       6.305   0.233   5.231  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.212  -1.020   4.254  1.00  0.00           H  
HETATM   45  H3  UNL     1       5.795  -0.126   3.547  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.244   2.035   3.961  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.635   0.882   4.093  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.336   1.760   1.894  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.655   1.115   1.788  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.174  -0.572   2.336  1.00  0.00           H  
HETATM   51  H9  UNL     1       7.498  -1.183   2.241  1.00  0.00           H  
HETATM   52  H10 UNL     1       8.800  -1.707   0.279  1.00  0.00           H  
HETATM   53  H11 UNL     1       7.321  -0.803  -0.045  1.00  0.00           H  
HETATM   54  H12 UNL     1      10.228   0.194   0.313  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.861   1.351   0.011  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.198  -0.714  -1.859  1.00  0.00           H  
HETATM   57  H15 UNL     1      10.398   1.037  -1.812  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.234   1.506  -2.759  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.165   0.395  -3.762  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.862  -1.559  -2.970  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.796  -0.482  -2.023  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.310   0.849  -4.018  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.373  -0.232  -5.010  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.909  -2.207  -4.450  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.972  -0.827  -5.223  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.176  -1.567  -2.247  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.801  -1.947  -3.290  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.897   0.855  -2.610  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.601   0.621  -3.802  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.711  -0.102  -0.826  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.687   1.218  -1.625  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.348  -0.691  -0.974  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.292  -1.800  -1.964  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.947   0.731  -3.098  1.00  0.00           H  
HETATM   75  H33 UNL     1       1.897  -0.464  -3.995  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.261  -2.208  -3.729  1.00  0.00           H  
HETATM   77  H35 UNL     1      -0.502  -0.727  -4.333  1.00  0.00           H  
HETATM   78  H36 UNL     1      -1.881  -1.827  -2.734  1.00  0.00           H  
HETATM   79  H37 UNL     1      -0.676  -1.747  -1.437  1.00  0.00           H  
HETATM   80  H38 UNL     1      -2.046   0.588  -2.908  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.745   0.817  -1.624  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.798   0.919   1.546  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.480   0.073   2.391  1.00  0.00           H  
HETATM   84  H42 UNL     1      -4.619  -1.307   0.660  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.301  -2.270   1.110  1.00  0.00           H  
HETATM   86  H44 UNL     1      -4.087  -0.984   3.609  1.00  0.00           H  
HETATM   87  H45 UNL     1      -5.338  -2.047   2.906  1.00  0.00           H  
HETATM   88  H46 UNL     1      -7.776  -1.385   5.051  1.00  0.00           H  
HETATM   89  H47 UNL     1      -7.904  -0.108   1.999  1.00  0.00           H  
HETATM   90  H48 UNL     1     -10.678   0.936   2.789  1.00  0.00           H  
HETATM   91  H49 UNL     1     -10.737  -1.448   3.349  1.00  0.00           H  
HETATM   92  H50 UNL     1      -9.418  -0.919   0.796  1.00  0.00           H  
HETATM   93  H51 UNL     1     -11.466  -1.627   0.325  1.00  0.00           H  
HETATM   94  H52 UNL     1     -11.551   1.109   0.243  1.00  0.00           H  
HETATM   95  H53 UNL     1     -11.032   0.220  -1.590  1.00  0.00           H  
HETATM   96  H54 UNL     1      -9.363   2.540  -0.384  1.00  0.00           H  
HETATM   97  H55 UNL     1     -10.057   3.456   1.933  1.00  0.00           H  
HETATM   98  H56 UNL     1      -7.573   1.698   0.704  1.00  0.00           H  
HETATM   99  H57 UNL     1      -8.094   3.806   1.438  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   82   83
CONECT   24   25   26   84
CONECT   25   85
CONECT   26   27   86   87
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   88
CONECT   31   32
CONECT   32   33   41   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   37   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42   98
CONECT   42   99
END

HMDB0240260
     RDKit          3D
LysoPI(20:0/0:0)
 99 99  0  0  0  0  0  0  0  0999 V2000
    6.6725   -0.0575    4.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    1.0085    3.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    0.9237    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.4338    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.6861    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390    0.2980   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609    0.2425   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    0.4374   -2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.5322   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.1841   -4.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -1.1609   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.1787   -3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    0.1764   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.1865   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -0.7591   -1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.3329   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.1803   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.2238   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.1622   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.0641   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.1024   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.1526    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.0674    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -1.2048    1.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1086   -2.3408    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -1.1238    2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644    0.0137    2.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2924   -1.8004   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.7310   -3.0985 H   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
[(2R)-2-Hydroxy-3-(icosanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate	HMDB
1-Arachidoyl-gpi	HMDB
1-Arachidoyl-glycero-3-phospho-(1'-myo-inositol)	HMDB
1-Arachidoyl-glycero-3-phospho-(1’-myo-inositol)	HMDB
1-Arachidoyl-lysophosphatidylinositol	HMDB
GPI(20:0)	HMDB
GPI(20:0/0:0)	HMDB
LPI(20:0)	HMDB
LPI(20:0/0:0)	HMDB
LysoPI(20:0)	HMDB
Lysophosphatidylinositol(20:0)	HMDB
Lysophosphatidylinositol(20:0/0:0)	HMDB
1-Arachidoyl-sn-glycero-3-phospho-D-myo-inositol	HMDB
LysoPI(20:0/0:0)	HMDB

Chemical Formula

C₂₉H₅₇O₁₂P

Average Molecular Weight

628.737

Monoisotopic Molecular Weight

628.358764273

IUPAC Name

[(2R)-2-hydroxy-3-(icosanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-2-hydroxy-3-(icosanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

1425501-06-9

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38)/t22-,24-,25-,26+,27-,28-,29-/m1/s1

InChI Key

PEXRQSSMRCDBAO-NWAGDNPJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

1-acyl-sn-glycerol-3-phosphoinositols

Alternative Parents

Substituents

1-acyl-sn-glycerol-3-phosphoinositol
Inositol phosphate
Dialkyl phosphate
Fatty acid ester
Cyclohexanol
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
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

Disposition

Biological location

Cellular substructure

cell membrane (PMID: 20519312)
golgi apparatus membrane (PMID: 20519312)

Organelle

endoplasmic reticulum (PMID: 20519312)

Cell

All cells and tissues (HMDB: HMDB0240260)

Process

Naturally occurring process

Apoptosis (PMID: 11042212)

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	3.92	ALOGPS
logP	3.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	155.38 m³·mol⁻¹	ChemAxon
Polarizability	70.82 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]+	187.533	30932474
DeepCCS	[M-H]-	185.162	30932474
DeepCCS	[M-2H]-	219.409	30932474
DeepCCS	[M+Na]+	194.537	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LysoPI(20:0/0:0)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4601.6	Standard polar	33892256
LysoPI(20:0/0:0)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4341.7	Standard non polar	33892256
LysoPI(20:0/0:0)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4740.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LysoPI(20:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4618.9	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4545.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	4546.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4566.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4546.3	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4545.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TMS,isomer #7	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4627.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4564.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #10	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4507.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #11	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4563.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #12	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4520.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #13	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4505.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #14	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4518.6	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #15	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4558.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #16	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4510.6	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #17	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4520.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #18	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4575.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #19	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4509.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4559.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #20	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4558.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #21	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4563.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4579.3	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4559.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4564.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4640.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #7	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	4509.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #8	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4510.6	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TMS,isomer #9	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4518.6	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4509.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #10	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4519.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #11	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4529.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #12	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4554.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #13	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4509.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #14	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4552.3	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #15	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4548.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #16	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4473.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #17	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4484.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #18	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4474.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #19	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4495.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4519.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #20	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4480.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #21	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4488.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #22	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4507.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #23	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4474.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #24	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4516.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #25	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4491.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #26	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4488.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #27	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4487.8	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #28	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4518.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #29	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4484.6	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4527.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #30	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4517.8	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #31	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4516.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #32	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4473.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #33	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4507.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #34	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4518.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #35	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4495.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4503.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4548.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4529.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #7	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4527.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #8	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4527.4	Semi standard non polar	33892256
LysoPI(20:0/0:0),3TMS,isomer #9	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4552.3	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4817.9	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4749.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	4741.9	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4770.3	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4741.8	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4749.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),1TBDMS,isomer #7	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4824.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4960.9	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #10	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4917.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #11	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4944.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #12	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4926.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #13	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4911.8	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #14	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4923.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #15	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4936.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #16	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4918.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #17	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4926.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #18	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4953.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #19	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4916.1	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4952.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #20	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C	4936.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #21	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4944.0	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4973.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C	4952.2	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4960.9	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5020.5	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #7	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	4915.8	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #8	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4918.7	Semi standard non polar	33892256
LysoPI(20:0/0:0),2TBDMS,isomer #9	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4923.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:0/0:0) GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:0/0:0) 10V, Negative-QTOF	splash10-004i-0000009000-ba497e8e9748403e8fea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:0/0:0) 20V, Negative-QTOF	splash10-004i-0000009000-ba497e8e9748403e8fea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:0/0:0) 40V, Negative-QTOF	splash10-0j6u-0339103000-271b79fc78a8e7ccf5cb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for LysoPI(20:0/0:0) (HMDB0240260)

MOL for HMDB0240260 (LysoPI(20:0/0:0))

3D MOL for HMDB0240260 (LysoPI(20:0/0:0))

3D SDF for HMDB0240260 (LysoPI(20:0/0:0))

3D-SDF for HMDB0240260 (LysoPI(20:0/0:0))

PDB for HMDB0240260 (LysoPI(20:0/0:0))

3D PDB for HMDB0240260 (LysoPI(20:0/0:0))

SMILES for HMDB0240260 (LysoPI(20:0/0:0))

INCHI for HMDB0240260 (LysoPI(20:0/0:0))

Structure for HMDB0240260 (LysoPI(20:0/0:0))

3D Structure for HMDB0240260 (LysoPI(20:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra