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Showing metabocard for LysoPI(16:0/0:0) (HMDB0061695)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-04-16 20:45:51 UTC
Update Date2021-09-14 15:41:54 UTC
HMDB IDHMDB0061695
Secondary Accession Numbers
  • HMDB0062714
  • HMDB61695
  • HMDB62714
Metabolite Identification
Common NameLysoPI(16:0/0:0)
DescriptionLysoPI(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
Data?1573234062
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
Download

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

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
Download

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


  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

$$$$
Download

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

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
Download

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

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
Download

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

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

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)ChEBI
1-Palmitoyl-sn--glycero-3-phospho-D-myo-inositolChEBI
PI(16:0/0:0)ChEBI
1-PalmitoylglycerophosphoinositolChEBI
1-Palmitoyl-3-glycerylphosphorylinositolHMDB
1-Palmitoyl-GPIHMDB
1-Palmitoyl-glycero-3-phospho-(1'-myo-inositol)HMDB
1-Palmitoyl-glycero-3-phospho-(1’-myo-inositol)HMDB
1-Palmitoyl-lysophosphatidylinositolHMDB
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
PalmitoyllysophosphatidylinositolHMDB
1-Palmitoyl-sn-glycero-3-phospho-D-myo-inositolHMDB
Chemical FormulaC25H49O12P
Average Molecular Weight572.6231
Monoisotopic Molecular Weight572.296163544
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 Number1425501-12-7
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 KeyUOXRPRZMAROFPH-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct Parent1-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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.31ALOGPS
logP2.07ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity136.98 m³·mol⁻¹ChemAxon
Polarizability62.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+241.66631661259
DarkChem[M-H]-235.75431661259
DeepCCS[M+H]+187.93430932474
DeepCCS[M-H]-186.10930932474
DeepCCS[M-2H]-219.34930932474
DeepCCS[M+Na]+194.31330932474
AllCCS[M+H]+240.332859911
AllCCS[M+H-H2O]+239.332859911
AllCCS[M+NH4]+241.132859911
AllCCS[M+Na]+241.432859911
AllCCS[M-H]-231.532859911
AllCCS[M+Na-2H]-234.032859911
AllCCS[M+HCOO]-237.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.85 minutes32390414
Predicted by Siyang on May 30, 202213.3077 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.17 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2441.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid172.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid155.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid494.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid614.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)576.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1027.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid567.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1218.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid387.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate294.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA60.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water175.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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]1O4528.8Standard polar33892256
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]1O3989.4Standard non polar33892256
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]1O4305.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPI(16:0/0:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=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)C4185.8Semi standard non polar33892256
LysoPI(16:0/0:0),1TMS,isomer #2CCCCCCCCCCCCCCCC(=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]1O4107.8Semi standard non polar33892256
LysoPI(16:0/0:0),1TMS,isomer #3CCCCCCCCCCCCCCCC(=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]1O4108.4Semi standard non polar33892256
LysoPI(16:0/0:0),1TMS,isomer #4CCCCCCCCCCCCCCCC(=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]1O4128.2Semi standard non polar33892256
LysoPI(16:0/0:0),1TMS,isomer #5CCCCCCCCCCCCCCCC(=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]1O4108.4Semi standard non polar33892256
LysoPI(16:0/0:0),1TMS,isomer #6CCCCCCCCCCCCCCCC(=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)C4107.8Semi standard non polar33892256
LysoPI(16:0/0:0),1TMS,isomer #7CCCCCCCCCCCCCCCC(=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)C4192.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCCCC(=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)C4135.8Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #10CCCCCCCCCCCCCCCC(=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)C4076.2Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #11CCCCCCCCCCCCCCCC(=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)C4128.4Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #12CCCCCCCCCCCCCCCC(=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]1O4090.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #13CCCCCCCCCCCCCCCC(=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]1O4077.9Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #14CCCCCCCCCCCCCCCC(=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)C4085.7Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #15CCCCCCCCCCCCCCCC(=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)C4125.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #16CCCCCCCCCCCCCCCC(=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)C4077.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #17CCCCCCCCCCCCCCCC(=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]1O4090.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #18CCCCCCCCCCCCCCCC(=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)C4135.4Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #19CCCCCCCCCCCCCCCC(=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)C4080.3Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCCCC(=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)C4130.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #20CCCCCCCCCCCCCCCC(=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)C4125.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #21CCCCCCCCCCCCCCCC(=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)C4128.4Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCCCC(=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)C4145.5Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCCCC(=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)C4130.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #5CCCCCCCCCCCCCCCC(=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)C4135.8Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #6CCCCCCCCCCCCCCCC(=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)C4212.5Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #7CCCCCCCCCCCCCCCC(=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]1O4080.3Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #8CCCCCCCCCCCCCCCC(=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)C4077.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TMS,isomer #9CCCCCCCCCCCCCCCC(=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]1O4085.7Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCCCC(=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)C4079.5Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #10CCCCCCCCCCCCCCCC(=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)C4091.2Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #11CCCCCCCCCCCCCCCC(=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)C4103.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #12CCCCCCCCCCCCCCCC(=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)C4130.3Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #13CCCCCCCCCCCCCCCC(=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)C4079.5Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #14CCCCCCCCCCCCCCCC(=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)C4130.5Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #15CCCCCCCCCCCCCCCC(=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)C4121.9Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #16CCCCCCCCCCCCCCCC(=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)C4048.3Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #17CCCCCCCCCCCCCCCC(=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]1O4068.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #18CCCCCCCCCCCCCCCC(=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)C4050.3Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #19CCCCCCCCCCCCCCCC(=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)C4068.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCCCC(=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)C4091.2Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #20CCCCCCCCCCCCCCCC(=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)C4064.1Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #21CCCCCCCCCCCCCCCC(=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)C4073.5Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #22CCCCCCCCCCCCCCCC(=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)C4086.1Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #23CCCCCCCCCCCCCCCC(=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)C4050.3Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #24CCCCCCCCCCCCCCCC(=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)C4094.2Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #25CCCCCCCCCCCCCCCC(=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)C4067.1Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #26CCCCCCCCCCCCCCCC(=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)C4073.5Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #27CCCCCCCCCCCCCCCC(=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]1O4070.5Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #28CCCCCCCCCCCCCCCC(=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)C4098.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #29CCCCCCCCCCCCCCCC(=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)C4068.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCCCC(=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)C4100.2Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #30CCCCCCCCCCCCCCCC(=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)C4101.1Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #31CCCCCCCCCCCCCCCC(=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)C4094.2Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #32CCCCCCCCCCCCCCCC(=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)C4048.3Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #33CCCCCCCCCCCCCCCC(=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)C4086.1Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #34CCCCCCCCCCCCCCCC(=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)C4098.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #35CCCCCCCCCCCCCCCC(=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)C4068.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #4CCCCCCCCCCCCCCCC(=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)C4076.8Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #5CCCCCCCCCCCCCCCC(=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)C4121.9Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #6CCCCCCCCCCCCCCCC(=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)C4103.0Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #7CCCCCCCCCCCCCCCC(=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)C4108.4Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #8CCCCCCCCCCCCCCCC(=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)C4100.2Semi standard non polar33892256
LysoPI(16:0/0:0),3TMS,isomer #9CCCCCCCCCCCCCCCC(=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)C4130.5Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCCCC(=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)C4056.4Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #10CCCCCCCCCCCCCCCC(=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)C4074.3Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #11CCCCCCCCCCCCCCCC(=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)C4091.7Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #12CCCCCCCCCCCCCCCC(=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)C4092.6Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #13CCCCCCCCCCCCCCCC(=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)C4110.3Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #14CCCCCCCCCCCCCCCC(=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)C4084.8Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #15CCCCCCCCCCCCCCCC(=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)C4121.8Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #16CCCCCCCCCCCCCCCC(=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)C4106.3Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #17CCCCCCCCCCCCCCCC(=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)C4056.4Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #18CCCCCCCCCCCCCCCC(=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)C4099.1Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #19CCCCCCCCCCCCCCCC(=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)C4110.3Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #2CCCCCCCCCCCCCCCC(=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)C4084.8Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #20CCCCCCCCCCCCCCCC(=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)C4078.4Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #21CCCCCCCCCCCCCCCC(=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)C4043.6Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #22CCCCCCCCCCCCCCCC(=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)C4043.9Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #23CCCCCCCCCCCCCCCC(=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)C4053.4Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #24CCCCCCCCCCCCCCCC(=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)C4039.9Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #25CCCCCCCCCCCCCCCC(=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)C4083.9Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #26CCCCCCCCCCCCCCCC(=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)C4050.5Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #27CCCCCCCCCCCCCCCC(=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)C4043.6Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #28CCCCCCCCCCCCCCCC(=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)C4078.6Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #29CCCCCCCCCCCCCCCC(=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)C4090.1Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #3CCCCCCCCCCCCCCCC(=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)C4054.0Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #30CCCCCCCCCCCCCCCC(=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)C4050.5Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #31CCCCCCCCCCCCCCCC(=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)C4043.9Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #32CCCCCCCCCCCCCCCC(=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)C4090.1Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #33CCCCCCCCCCCCCCCC(=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)C4088.7Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #34CCCCCCCCCCCCCCCC(=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)C4083.9Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #35CCCCCCCCCCCCCCCC(=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)C4053.4Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #4CCCCCCCCCCCCCCCC(=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)C4078.4Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #5CCCCCCCCCCCCCCCC(=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)C4078.2Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #6CCCCCCCCCCCCCCCC(=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)C4091.7Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #7CCCCCCCCCCCCCCCC(=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)C4099.1Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #8CCCCCCCCCCCCCCCC(=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)C4054.0Semi standard non polar33892256
LysoPI(16:0/0:0),4TMS,isomer #9CCCCCCCCCCCCCCCC(=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)C4106.3Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=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)C4389.3Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC(=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]1O4318.7Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #3CCCCCCCCCCCCCCCC(=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]1O4315.1Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #4CCCCCCCCCCCCCCCC(=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]1O4342.7Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #5CCCCCCCCCCCCCCCC(=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]1O4315.1Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #6CCCCCCCCCCCCCCCC(=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)C4318.7Semi standard non polar33892256
LysoPI(16:0/0:0),1TBDMS,isomer #7CCCCCCCCCCCCCCCC(=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)C4396.3Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCCCC(=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)C4531.7Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #10CCCCCCCCCCCCCCCC(=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)C4494.3Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #11CCCCCCCCCCCCCCCC(=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)C4511.5Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #12CCCCCCCCCCCCCCCC(=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]1O4504.9Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #13CCCCCCCCCCCCCCCC(=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]1O4499.6Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #14CCCCCCCCCCCCCCCC(=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)C4501.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #15CCCCCCCCCCCCCCCC(=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)C4506.2Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #16CCCCCCCCCCCCCCCC(=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)C4494.2Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #17CCCCCCCCCCCCCCCC(=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]1O4505.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #18CCCCCCCCCCCCCCCC(=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)C4524.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #19CCCCCCCCCCCCCCCC(=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)C4490.6Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCCCC(=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)C4529.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #20CCCCCCCCCCCCCCCC(=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)C4506.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #21CCCCCCCCCCCCCCCC(=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)C4511.5Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCCCC(=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)C4547.0Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCCCC(=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)C4529.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #5CCCCCCCCCCCCCCCC(=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)C4531.7Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #6CCCCCCCCCCCCCCCC(=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)C4595.1Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #7CCCCCCCCCCCCCCCC(=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]1O4490.6Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #8CCCCCCCCCCCCCCCC(=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)C4494.2Semi standard non polar33892256
LysoPI(16:0/0:0),2TBDMS,isomer #9CCCCCCCCCCCCCCCC(=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]1O4501.0Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID73218
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. 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 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.