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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-16 20:45:51 UTC

Update Date

2021-09-14 15:41:54 UTC

HMDB ID

HMDB0061695

Secondary Accession Numbers

HMDB0062714
HMDB61695
HMDB62714

Metabolite Identification

Common Name

LysoPI(16:0/0:0)

Description

LysoPI(16:0/0:0) 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(16:0/0:0), in particular, consists of one chain of palmitic acid at the C-1 position.

Structure

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


  Mrv1652305052017402D          

 38 38  0  0  0  0            999 V2000
 9877.4857 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.7743 9869.0616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9876.0651 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9875.3558 9869.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9874.6465 9868.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9873.9371 9869.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9874.6465 9867.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.1848 9869.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.3659 9869.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9021 9867.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9880.3226 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.4857 9870.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9021 9871.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9880.3226 9870.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9034 9868.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9879.6132 9869.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9879.6132 9869.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9878.9034 9870.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9878.1936 9869.8819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9878.1936 9869.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9873.2287 9868.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9872.5183 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9872.5183 9869.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9871.8041 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9871.0897 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9870.3756 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9869.6613 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9868.9470 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9868.2329 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9867.5185 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9866.8041 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9866.0899 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9865.3757 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9864.6614 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.9471 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.2329 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9862.5186 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9861.8045 9868.6650    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
  6 21  1  0  0  0  0
M  END

HMDB0061695
     RDKit          3D
LysoPI(16:0/0:0)
 87 87  0  0  0  0  0  0  0  0999 V2000
   10.9798   -1.0966    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827   -1.0864    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7825   -0.1296    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451   -0.0423    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    0.4348   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    0.5602   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.7567   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.6210   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -0.1656   -3.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.0500   -4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.9110   -4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.8634   -2.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.4493   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4306   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.1685   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.1821    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8678    1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.2941    1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.4802    2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.6222    2.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3036   -1.7857    3.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.5676    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -1.0133    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.1126    0.0125 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3541   -0.4963   -1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.5177   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.5647    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399   -0.4537    0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2004   -0.5671    1.9677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4260   -1.2047    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.8423    2.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2295    1.4657    2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    1.6370    1.5542 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6851    1.4057    1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0905    1.4611    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0598    2.2574   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8085    0.0344   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4561    0.0278   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133   -2.0474    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.9559    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -0.2167    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -2.1112    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -0.8101    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161    0.8990    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4407   -0.4537    3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.0713    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.6431    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    1.3815   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -0.2929   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    0.9941   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    1.3351   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -1.1378   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -1.5350   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.0518   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.6291   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    0.7985   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -0.8972   -3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    0.1825   -5.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.1201   -4.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    0.9528   -5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.9565   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    1.6588   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.2993   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -1.2970   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.5748   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.4520   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.3174   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.9553   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    0.8196   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.6272    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -2.3703    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -2.6429    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.6513    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.5504    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.4422    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.0596   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -1.4117    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -1.0401    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798   -1.7268    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    0.7523    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    2.2870    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    2.7239    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0990    0.7605    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0104    1.7672   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857    2.1666   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6574   -0.6384   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    0.4878   -2.1360 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 22 74  1  0
 22 75  1  0
 26 76  1  0
 28 77  1  6
 29 78  1  1
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  1
 34 83  1  0
 35 84  1  6
 36 85  1  0
 37 86  1  6
 38 87  1  0
M  END


  Mrv1652305052017402D          

 38 38  0  0  0  0            999 V2000
 9877.4857 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.7743 9869.0616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9876.0651 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9875.3558 9869.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9874.6465 9868.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9873.9371 9869.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9874.6465 9867.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.1848 9869.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9876.3659 9869.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9021 9867.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9880.3226 9868.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9877.4857 9870.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9021 9871.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9880.3226 9870.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9878.9034 9868.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9879.6132 9869.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9879.6132 9869.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9878.9034 9870.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9878.1936 9869.8819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9878.1936 9869.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9873.2287 9868.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9872.5183 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9872.5183 9869.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9871.8041 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9871.0897 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9870.3756 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9869.6613 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9868.9470 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9868.2329 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9867.5185 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9866.8041 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9866.0899 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9865.3757 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9864.6614 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.9471 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9863.2329 9868.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9862.5186 9869.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9861.8045 9868.6650    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
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061695

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23-,24-,25-/m1/s1

> <INCHI_KEY>
UOXRPRZMAROFPH-OAOCPRPWSA-N

> <FORMULA>
C25H49O12P

> <MOLECULAR_WEIGHT>
572.6231

> <EXACT_MASS>
572.296163544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27900134241446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.0730019876666663

> <ALOGPS_LOGS>
-3.44

> <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>
136.97639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061695
     RDKit          3D
LysoPI(16:0/0:0)
 87 87  0  0  0  0  0  0  0  0999 V2000
   10.9798   -1.0966    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827   -1.0864    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7825   -0.1296    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451   -0.0423    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    0.4348   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    0.5602   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.7567   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.6210   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -0.1656   -3.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.0500   -4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.9110   -4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.8634   -2.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.4493   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4306   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.1685   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.1821    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8678    1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.2941    1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.4802    2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.6222    2.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3036   -1.7857    3.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.5676    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -1.0133    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.1126    0.0125 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3541   -0.4963   -1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.5177   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.5647    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399   -0.4537    0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2004   -0.5671    1.9677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4260   -1.2047    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.8423    2.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2295    1.4657    2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    1.6370    1.5542 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6851    1.4057    1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0905    1.4611    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0598    2.2574   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8085    0.0344   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4561    0.0278   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133   -2.0474    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.9559    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -0.2167    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -2.1112    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -0.8101    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161    0.8990    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4407   -0.4537    3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.0713    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.6431    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    1.3815   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -0.2929   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    0.9941   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    1.3351   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -1.1378   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -1.5350   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.0518   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.6291   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    0.7985   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -0.8972   -3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    0.1825   -5.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.1201   -4.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    0.9528   -5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.9565   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    1.6588   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.2993   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -1.2970   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.5748   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.4520   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.3174   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.9553   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    0.8196   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.6272    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -2.3703    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -2.6429    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.6513    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.5504    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.4422    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.0596   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -1.4117    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -1.0401    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798   -1.7268    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    0.7523    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    2.2870    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    2.7239    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0990    0.7605    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0104    1.7672   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857    2.1666   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6574   -0.6384   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    0.4878   -2.1360 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 22 74  1  0
 22 75  1  0
 26 76  1  0
 28 77  1  6
 29 78  1  1
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  1
 34 83  1  0
 35 84  1  6
 36 85  1  0
 37 86  1  6
 38 87  1  0
M  END

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  O   UNK     0    8437.9738421.488   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8436.6458422.248   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8435.3218421.488   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8433.9978422.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8432.6738421.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8431.3498422.248   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8432.6738419.956   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8437.4128423.574   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8435.8838423.574   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8440.6178419.956   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8443.2698421.488   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8437.9738424.545   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8440.6178426.074   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8443.2698424.545   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8440.6208421.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8441.9458422.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8441.9458423.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8440.6208424.544   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8439.2958423.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8439.2958422.250   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8430.0278421.516   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8428.7018422.279   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8428.7018423.719   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8427.3688421.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8426.0348422.279   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8424.7018421.508   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8423.3688422.279   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8422.0348421.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8420.7018422.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8419.3688421.508   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8418.0348422.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8416.7018421.508   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8415.3688422.279   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8414.0358421.508   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8412.7018422.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8411.3688421.508   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8410.0358422.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8408.7028421.508   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                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0061695
HETATM    1  C1  UNL     1      10.980  -1.097   2.466  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.783  -1.086   1.512  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.783  -0.130   2.095  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.545  -0.042   1.243  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.876   0.435  -0.129  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.629   0.560  -0.989  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.948  -0.757  -1.122  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.676  -0.621  -1.985  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.045  -0.166  -3.330  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.932  -0.050  -4.291  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.846   0.911  -4.113  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.955   0.863  -2.928  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.242  -0.449  -2.731  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.357  -0.431  -1.513  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.105  -0.169  -0.237  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.051  -0.182   0.859  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.600   0.868   1.053  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.167  -1.294   1.593  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.087  -1.480   2.591  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.503  -1.622   2.152  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.304  -1.786   3.336  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.098  -0.568   1.285  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.425  -1.013   1.000  1.00  0.00           O  
HETATM   24  P1  UNL     1      -5.202   0.113   0.013  1.00  0.00           P  
HETATM   25  O5  UNL     1      -5.354  -0.496  -1.363  1.00  0.00           O  
HETATM   26  O6  UNL     1      -4.234   1.518  -0.070  1.00  0.00           O  
HETATM   27  O7  UNL     1      -6.709   0.565   0.574  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.640  -0.454   0.559  1.00  0.00           C  
HETATM   29  C21 UNL     1      -8.200  -0.567   1.968  1.00  0.00           C  
HETATM   30  O8  UNL     1      -9.426  -1.205   1.865  1.00  0.00           O  
HETATM   31  C22 UNL     1      -8.459   0.842   2.448  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.229   1.466   2.694  1.00  0.00           O  
HETATM   33  C23 UNL     1      -9.343   1.637   1.554  1.00  0.00           C  
HETATM   34  O10 UNL     1     -10.685   1.406   1.895  1.00  0.00           O  
HETATM   35  C24 UNL     1      -9.090   1.461   0.094  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.060   2.257  -0.389  1.00  0.00           O  
HETATM   37  C25 UNL     1      -8.808   0.034  -0.308  1.00  0.00           C  
HETATM   38  O12 UNL     1      -8.456   0.028  -1.650  1.00  0.00           O  
HETATM   39  H1  UNL     1      11.513  -2.047   2.401  1.00  0.00           H  
HETATM   40  H2  UNL     1      10.657  -0.956   3.507  1.00  0.00           H  
HETATM   41  H3  UNL     1      11.635  -0.217   2.223  1.00  0.00           H  
HETATM   42  H4  UNL     1       9.365  -2.111   1.470  1.00  0.00           H  
HETATM   43  H5  UNL     1      10.093  -0.810   0.504  1.00  0.00           H  
HETATM   44  H6  UNL     1       9.216   0.899   2.150  1.00  0.00           H  
HETATM   45  H7  UNL     1       8.441  -0.454   3.109  1.00  0.00           H  
HETATM   46  H8  UNL     1       7.083  -1.071   1.193  1.00  0.00           H  
HETATM   47  H9  UNL     1       6.838   0.643   1.751  1.00  0.00           H  
HETATM   48  H10 UNL     1       8.421   1.382  -0.093  1.00  0.00           H  
HETATM   49  H11 UNL     1       8.546  -0.293  -0.650  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.980   0.994  -1.950  1.00  0.00           H  
HETATM   51  H13 UNL     1       5.972   1.335  -0.540  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.624  -1.138  -0.130  1.00  0.00           H  
HETATM   53  H15 UNL     1       6.570  -1.535  -1.575  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.035   0.052  -1.426  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.197  -1.629  -2.079  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.640   0.799  -3.292  1.00  0.00           H  
HETATM   57  H19 UNL     1       5.789  -0.897  -3.752  1.00  0.00           H  
HETATM   58  H20 UNL     1       4.437   0.183  -5.303  1.00  0.00           H  
HETATM   59  H21 UNL     1       3.532  -1.120  -4.432  1.00  0.00           H  
HETATM   60  H22 UNL     1       2.217   0.953  -5.061  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.330   1.957  -4.147  1.00  0.00           H  
HETATM   62  H24 UNL     1       1.132   1.659  -3.188  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.416   1.299  -2.043  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.919  -1.297  -2.678  1.00  0.00           H  
HETATM   65  H27 UNL     1       0.565  -0.575  -3.605  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.084  -1.452  -1.425  1.00  0.00           H  
HETATM   67  H29 UNL     1      -0.464   0.317  -1.599  1.00  0.00           H  
HETATM   68  H30 UNL     1       1.840  -0.955  -0.010  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.573   0.820  -0.244  1.00  0.00           H  
HETATM   70  H32 UNL     1      -1.079  -0.627   3.345  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.824  -2.370   3.247  1.00  0.00           H  
HETATM   72  H34 UNL     1      -2.657  -2.643   1.654  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.068  -2.651   3.708  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.596  -0.550   0.287  1.00  0.00           H  
HETATM   75  H37 UNL     1      -3.123   0.442   1.685  1.00  0.00           H  
HETATM   76  H38 UNL     1      -4.582   2.060  -0.811  1.00  0.00           H  
HETATM   77  H39 UNL     1      -7.244  -1.412   0.180  1.00  0.00           H  
HETATM   78  H40 UNL     1      -7.502  -1.040   2.667  1.00  0.00           H  
HETATM   79  H41 UNL     1      -9.680  -1.727   2.644  1.00  0.00           H  
HETATM   80  H42 UNL     1      -8.966   0.752   3.434  1.00  0.00           H  
HETATM   81  H43 UNL     1      -7.174   2.287   2.168  1.00  0.00           H  
HETATM   82  H44 UNL     1      -9.167   2.724   1.789  1.00  0.00           H  
HETATM   83  H45 UNL     1     -11.099   0.761   1.270  1.00  0.00           H  
HETATM   84  H46 UNL     1     -10.010   1.767  -0.451  1.00  0.00           H  
HETATM   85  H47 UNL     1      -8.086   2.167  -1.388  1.00  0.00           H  
HETATM   86  H48 UNL     1      -9.657  -0.638  -0.074  1.00  0.00           H  
HETATM   87  H49 UNL     1      -9.183   0.488  -2.136  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   70   71
CONECT   20   21   22   72
CONECT   21   73
CONECT   22   23   74   75
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   76
CONECT   27   28
CONECT   28   29   37   77
CONECT   29   30   31   78
CONECT   30   79
CONECT   31   32   33   80
CONECT   32   81
CONECT   33   34   35   82
CONECT   34   83
CONECT   35   36   37   84
CONECT   36   85
CONECT   37   38   86
CONECT   38   87
END

HMDB0061695
     RDKit          3D
LysoPI(16:0/0:0)
 87 87  0  0  0  0  0  0  0  0999 V2000
   10.9798   -1.0966    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827   -1.0864    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7825   -0.1296    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451   -0.0423    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    0.4348   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    0.5602   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.7567   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.6210   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -0.1656   -3.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.0500   -4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.9110   -4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.8634   -2.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.4493   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4306   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.1685   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.1821    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8678    1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.2941    1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.4802    2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.6222    2.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3036   -1.7857    3.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.5676    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -1.0133    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    0.1126    0.0125 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3541   -0.4963   -1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.5177   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088    0.5647    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399   -0.4537    0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2004   -0.5671    1.9677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4260   -1.2047    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.8423    2.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2295    1.4657    2.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    1.6370    1.5542 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6851    1.4057    1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0905    1.4611    0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0598    2.2574   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8085    0.0344   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4561    0.0278   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133   -2.0474    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.9559    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -0.2167    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -2.1112    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -0.8101    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161    0.8990    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4407   -0.4537    3.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -1.0713    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.6431    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    1.3815   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -0.2929   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    0.9941   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    1.3351   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -1.1378   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -1.5350   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.0518   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.6291   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    0.7985   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -0.8972   -3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    0.1825   -5.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.1201   -4.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    0.9528   -5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.9565   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    1.6588   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.2993   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -1.2970   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.5748   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.4520   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.3174   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.9553   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    0.8196   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.6272    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -2.3703    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -2.6429    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.6513    3.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.5504    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.4422    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.0596   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -1.4117    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -1.0401    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798   -1.7268    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    0.7523    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    2.2870    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    2.7239    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0990    0.7605    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0104    1.7672   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857    2.1666   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6574   -0.6384   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    0.4878   -2.1360 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 22 74  1  0
 22 75  1  0
 26 76  1  0
 28 77  1  6
 29 78  1  1
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  1
 34 83  1  0
 35 84  1  6
 36 85  1  0
 37 86  1  6
 38 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	ChEBI
1-Palmitoyl-sn--glycero-3-phospho-D-myo-inositol	ChEBI
PI(16:0/0:0)	ChEBI
1-Palmitoylglycerophosphoinositol	ChEBI
1-Palmitoyl-3-glycerylphosphorylinositol	HMDB
1-Palmitoyl-GPI	HMDB
1-Palmitoyl-glycero-3-phospho-(1'-myo-inositol)	HMDB
1-Palmitoyl-glycero-3-phospho-(1’-myo-inositol)	HMDB
1-Palmitoyl-lysophosphatidylinositol	HMDB
GPI(16:0)	HMDB
GPI(16:0/0:0)	HMDB
LPI(16:0)	HMDB
LPI(16:0/0:0)	HMDB
LysoPI(16:0)	HMDB
LysoPI(16:0/0:0)	HMDB
Lysophosphatidylinositol(16:0)	HMDB
Lysophosphatidylinositol(16:0/0:0)	HMDB
Palmitoyllysophosphatidylinositol	HMDB
1-Palmitoyl-sn-glycero-3-phospho-D-myo-inositol	HMDB

Chemical Formula

C₂₅H₄₉O₁₂P

Average Molecular Weight

572.6231

Monoisotopic Molecular Weight

572.296163544

IUPAC Name

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

Traditional Name

(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

1425501-12-7

SMILES

CCCCCCCCCCCCCCCC(=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/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23-,24-,25-/m1/s1

InChI Key

UOXRPRZMAROFPH-OAOCPRPWSA-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
Cyclohexanol
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

1-acyl-sn-glycero-3-phospho-1D-myo-inositol (CHEBI:73218 )

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: HMDB0061695)

Organ

Placenta (HMDB: HMDB0061695)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)
Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

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
Water Solubility	0.21 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.07	ChemAxon
logS	-3.4	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	22	ChemAxon
Refractivity	136.98 m³·mol⁻¹	ChemAxon
Polarizability	62.28 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
DarkChem	[M+H]+	241.666	31661259
DarkChem	[M-H]-	235.754	31661259
DeepCCS	[M+H]+	187.934	30932474
DeepCCS	[M-H]-	186.109	30932474
DeepCCS	[M-2H]-	219.349	30932474
DeepCCS	[M+Na]+	194.313	30932474
AllCCS	[M+H]+	240.3	32859911
AllCCS	[M+H-H2O]+	239.3	32859911
AllCCS	[M+NH4]+	241.1	32859911
AllCCS	[M+Na]+	241.4	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	234.0	32859911
AllCCS	[M+HCOO]-	237.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LysoPI(16:0/0:0)	CCCCCCCCCCCCCCCC(=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	4528.8	Standard polar	33892256
LysoPI(16:0/0:0)	CCCCCCCCCCCCCCCC(=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	3989.4	Standard non polar	33892256
LysoPI(16:0/0:0)	CCCCCCCCCCCCCCCC(=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	4305.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LysoPI(16:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4185.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=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	4107.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TMS,isomer #3	CCCCCCCCCCCCCCCC(=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	4108.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TMS,isomer #4	CCCCCCCCCCCCCCCC(=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	4128.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TMS,isomer #5	CCCCCCCCCCCCCCCC(=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	4108.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TMS,isomer #6	CCCCCCCCCCCCCCCC(=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	4107.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TMS,isomer #7	CCCCCCCCCCCCCCCC(=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	4192.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4135.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #10	CCCCCCCCCCCCCCCC(=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	4076.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #11	CCCCCCCCCCCCCCCC(=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	4128.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #12	CCCCCCCCCCCCCCCC(=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	4090.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #13	CCCCCCCCCCCCCCCC(=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	4077.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #14	CCCCCCCCCCCCCCCC(=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	4085.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #15	CCCCCCCCCCCCCCCC(=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	4125.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #16	CCCCCCCCCCCCCCCC(=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	4077.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #17	CCCCCCCCCCCCCCCC(=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	4090.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #18	CCCCCCCCCCCCCCCC(=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	4135.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #19	CCCCCCCCCCCCCCCC(=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	4080.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #2	CCCCCCCCCCCCCCCC(=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	4130.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #20	CCCCCCCCCCCCCCCC(=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	4125.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #21	CCCCCCCCCCCCCCCC(=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	4128.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #3	CCCCCCCCCCCCCCCC(=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	4145.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #4	CCCCCCCCCCCCCCCC(=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	4130.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #5	CCCCCCCCCCCCCCCC(=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	4135.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #6	CCCCCCCCCCCCCCCC(=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	4212.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #7	CCCCCCCCCCCCCCCC(=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	4080.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #8	CCCCCCCCCCCCCCCC(=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	4077.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TMS,isomer #9	CCCCCCCCCCCCCCCC(=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	4085.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4079.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #10	CCCCCCCCCCCCCCCC(=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	4091.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #11	CCCCCCCCCCCCCCCC(=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	4103.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #12	CCCCCCCCCCCCCCCC(=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	4130.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #13	CCCCCCCCCCCCCCCC(=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	4079.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #14	CCCCCCCCCCCCCCCC(=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	4130.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #15	CCCCCCCCCCCCCCCC(=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	4121.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #16	CCCCCCCCCCCCCCCC(=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	4048.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #17	CCCCCCCCCCCCCCCC(=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	4068.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #18	CCCCCCCCCCCCCCCC(=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	4050.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #19	CCCCCCCCCCCCCCCC(=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	4068.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #2	CCCCCCCCCCCCCCCC(=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	4091.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #20	CCCCCCCCCCCCCCCC(=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	4064.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #21	CCCCCCCCCCCCCCCC(=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	4073.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #22	CCCCCCCCCCCCCCCC(=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	4086.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #23	CCCCCCCCCCCCCCCC(=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	4050.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #24	CCCCCCCCCCCCCCCC(=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	4094.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #25	CCCCCCCCCCCCCCCC(=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	4067.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #26	CCCCCCCCCCCCCCCC(=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	4073.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #27	CCCCCCCCCCCCCCCC(=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	4070.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #28	CCCCCCCCCCCCCCCC(=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	4098.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #29	CCCCCCCCCCCCCCCC(=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	4068.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #3	CCCCCCCCCCCCCCCC(=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	4100.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #30	CCCCCCCCCCCCCCCC(=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	4101.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #31	CCCCCCCCCCCCCCCC(=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	4094.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #32	CCCCCCCCCCCCCCCC(=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	4048.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #33	CCCCCCCCCCCCCCCC(=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	4086.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #34	CCCCCCCCCCCCCCCC(=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	4098.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #35	CCCCCCCCCCCCCCCC(=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	4068.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #4	CCCCCCCCCCCCCCCC(=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	4076.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #5	CCCCCCCCCCCCCCCC(=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	4121.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #6	CCCCCCCCCCCCCCCC(=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	4103.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #7	CCCCCCCCCCCCCCCC(=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	4108.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #8	CCCCCCCCCCCCCCCC(=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	4100.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),3TMS,isomer #9	CCCCCCCCCCCCCCCC(=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	4130.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #1	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4056.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #10	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4074.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #11	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4091.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #12	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4092.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #13	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4110.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #14	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4084.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #15	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4121.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #16	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4106.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #17	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4056.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #18	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4099.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #19	CCCCCCCCCCCCCCCC(=O)OC[C@H](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)O[Si](C)(C)C	4110.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #2	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4084.8	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #20	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4078.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #21	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4043.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #22	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C	4043.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #23	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4053.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #24	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C	4039.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #25	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4083.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #26	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4050.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #27	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4043.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #28	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=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)O[Si](C)(C)C	4078.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #29	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4090.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #3	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4054.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #30	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4050.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #31	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C	4043.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #32	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4090.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #33	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4088.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #34	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4083.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #35	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4053.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #4	CCCCCCCCCCCCCCCC(=O)OC[C@H](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)O[Si](C)(C)C	4078.4	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #5	CCCCCCCCCCCCCCCC(=O)OC[C@H](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)O[Si](C)(C)C	4078.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #6	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4091.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #7	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4099.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #8	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)O[Si](C)(C)C	4054.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),4TMS,isomer #9	CCCCCCCCCCCCCCCC(=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[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4106.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4389.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=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	4318.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=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	4315.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=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	4342.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=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	4315.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #6	CCCCCCCCCCCCCCCC(=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	4318.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),1TBDMS,isomer #7	CCCCCCCCCCCCCCCC(=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	4396.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=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	4531.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #10	CCCCCCCCCCCCCCCC(=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	4494.3	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #11	CCCCCCCCCCCCCCCC(=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	4511.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #12	CCCCCCCCCCCCCCCC(=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	4504.9	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #13	CCCCCCCCCCCCCCCC(=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	4499.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #14	CCCCCCCCCCCCCCCC(=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	4501.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #15	CCCCCCCCCCCCCCCC(=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	4506.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #16	CCCCCCCCCCCCCCCC(=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	4494.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #17	CCCCCCCCCCCCCCCC(=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	4505.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #18	CCCCCCCCCCCCCCCC(=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	4524.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #19	CCCCCCCCCCCCCCCC(=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	4490.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=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	4529.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #20	CCCCCCCCCCCCCCCC(=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	4506.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #21	CCCCCCCCCCCCCCCC(=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	4511.5	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=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	4547.0	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #4	CCCCCCCCCCCCCCCC(=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	4529.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #5	CCCCCCCCCCCCCCCC(=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	4531.7	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #6	CCCCCCCCCCCCCCCC(=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	4595.1	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #7	CCCCCCCCCCCCCCCC(=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	4490.6	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #8	CCCCCCCCCCCCCCCC(=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	4494.2	Semi standard non polar	33892256
LysoPI(16:0/0:0),2TBDMS,isomer #9	CCCCCCCCCCCCCCCC(=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	4501.0	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(16:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-5595660000-d2cf621f8764e7cd5c41	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (1 TMS) - 70eV, Positive	splash10-03g0-8591325000-1ceabd2ae42c849f19bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS ("LysoPI(16:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(16:0/0:0) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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(16:0/0:0) 10V, Positive-QTOF	splash10-08mr-1587290000-a818d4c05fd0231239d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 20V, Positive-QTOF	splash10-0bti-2294010000-7ebb451b4e5751fbed89	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 40V, Positive-QTOF	splash10-03di-6921000000-d09ceae851b37dabddda	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 10V, Negative-QTOF	splash10-0abi-0092040000-9d4b675d2bec007e0cea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 20V, Negative-QTOF	splash10-0a4i-3191010000-fbcb12c131a1edd750a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 40V, Negative-QTOF	splash10-004i-9030000000-3e7cb30ab77ff62e3afd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 10V, Negative-QTOF	splash10-00di-0000090000-be19b1d9e287ac31ae39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 20V, Negative-QTOF	splash10-00di-0000090000-be19b1d9e287ac31ae39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(16:0/0:0) 40V, Negative-QTOF	splash10-0q2c-0395030000-3723bef6450b29a12b3c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

Not Available

PDB ID

Not Available

ChEBI ID

73218

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 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
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(16:0/0:0) (HMDB0061695)

MOL for HMDB0061695 (LysoPI(16:0/0:0))

3D MOL for HMDB0061695 (LysoPI(16:0/0:0))

3D SDF for HMDB0061695 (LysoPI(16:0/0:0))

3D-SDF for HMDB0061695 (LysoPI(16:0/0:0))

PDB for HMDB0061695 (LysoPI(16:0/0:0))

3D PDB for HMDB0061695 (LysoPI(16:0/0:0))

SMILES for HMDB0061695 (LysoPI(16:0/0:0))

INCHI for HMDB0061695 (LysoPI(16:0/0:0))

Structure for HMDB0061695 (LysoPI(16:0/0:0))

3D Structure for HMDB0061695 (LysoPI(16:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra