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Showing metabocard for LysoPI(18:2(9Z,12Z)/0:0) (HMDB0240597)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-11-26 16:45:49 UTC
Update Date2022-03-06 23:24:13 UTC
HMDB IDHMDB0240597
Secondary Accession NumbersNone
Metabolite Identification
Common NameLysoPI(18:2(9Z,12Z)/0:0)
DescriptionLysoPI(18:2(9Z,12Z)/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(18:2(9Z,12Z)/0:0), in particular, consists of one chain of linoleic acid at the C-1 position.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

LysoPI(18:2(9Z,12Z)/0:0)
  Mrv1652311261917422D          

 40 40  0  0  0  0            999 V2000
10020.820210011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.104210012.3368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.390510011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.676610012.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.962910011.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10017.249110012.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.535310011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.962910011.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.517410013.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.693310013.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.245710011.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.675310011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.820210013.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.245710014.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.675310013.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.247010011.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.961310012.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.961310013.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.247010013.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.532710013.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.532710012.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.821810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.821810013.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.107610011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.393510012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.679410011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.965310012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.251210011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.537010012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.822910011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.108810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.283810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.569710011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.855610012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.030610012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.316410011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.602310012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.888210011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.174110012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.460010011.9278    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  9  2  0  0  0  0
  2 10  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  8  1  6  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  6  0  0  0
 16 11  1  1  0  0  0
 17 12  1  6  0  0  0
 18 15  1  1  0  0  0
 19 14  1  6  0  0  0
 20 13  1  6  0  0  0
  7 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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

HMDB0240597
     RDKit          3D
LysoPI(18:2(9Z,12Z)/0:0)
 89 89  0  0  0  0  0  0  0  0999 V2000
  -10.3350    3.4651   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3142    4.2588   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4764    3.8143   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8167    2.5344    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7144    1.3383   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0418    0.0836    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1994   -0.8923    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8222   -0.8558   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -0.9994    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -1.9515    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -3.0292    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -3.0498   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -3.2612    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3132    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -2.0292   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -2.0681   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -2.2833    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -2.2843    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -1.1729   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -3.4360   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -3.7309   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -3.4976    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2904   -3.9358   -0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -2.0641    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -1.3298   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    0.2972   -0.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7861    1.1183   -1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.6644    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.6919   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    1.6725   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1992    1.0933    0.4972 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    0.2812    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732    2.2619    1.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0560    1.7463    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    3.1517   -0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4150    4.4687    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930    3.0498   -1.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0965    2.0087   -2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    2.9073   -0.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5044    2.8264   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3068    4.2124   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4634    2.8042   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2609    2.8734   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4130    4.3426   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0135    5.3471   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    3.7273   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3266    4.6410    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8564    2.6517    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1695    2.4452    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5745    1.4271   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8178    1.3559   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0637   -0.0099    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4927   -1.8281    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927    0.0422   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.6954   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134   -0.2171    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -1.9144    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104   -3.1660   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -3.9933    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -2.1452   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -3.9047   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -4.1450    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -2.3694    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.5657    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -4.1293   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -1.8033   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -1.1647    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.9115   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.1420   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.4889    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -3.2526    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -3.1562   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -4.8112   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -4.1140    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611   -3.9230    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.6536    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109   -2.0234    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    1.5321    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    1.9511    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    0.5338   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713    0.7922    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2612    2.7951    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8223    1.6487    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687    2.9248   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.0825   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    4.0063   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    1.7664   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    3.8223   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    3.2528   -1.9697 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 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 39  1  0
 39 40  1  0
 39 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  0
 30 79  1  1
 31 80  1  6
 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
 39 88  1  1
 40 89  1  0
M  END
Download

3D SDF for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

LysoPI(18:2(9Z,12Z)/0:0)
  Mrv1652311261917422D          

 40 40  0  0  0  0            999 V2000
10020.820210011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.104210012.3368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.390510011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.676610012.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.962910011.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10017.249110012.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.535310011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.962910011.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.517410013.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.693310013.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.245710011.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.675310011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.820210013.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.245710014.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.675310013.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.247010011.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.961310012.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.961310013.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.247010013.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.532710013.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.532710012.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.821810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.821810013.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.107610011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.393510012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.679410011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.965310012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.251210011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.537010012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.822910011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.108810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.283810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.569710011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.855610012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.030610012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.316410011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.602310012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.888210011.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.174110012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.460010011.9278    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  9  2  0  0  0  0
  2 10  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  8  1  6  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  6  0  0  0
 16 11  1  1  0  0  0
 17 12  1  6  0  0  0
 18 15  1  1  0  0  0
 19 14  1  6  0  0  0
 20 13  1  6  0  0  0
  7 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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240597

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=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/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
SAHCQBPGXQFTRA-MUTGBQBKSA-N

> <FORMULA>
C27H49O12P

> <MOLECULAR_WEIGHT>
596.651

> <EXACT_MASS>
596.296164016

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.38025745007225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.2382960043333346

> <ALOGPS_LOGS>
-3.68

> <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>
203.44

> <JCHEM_REFRACTIVITY>
148.4116

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

HMDB0240597
     RDKit          3D
LysoPI(18:2(9Z,12Z)/0:0)
 89 89  0  0  0  0  0  0  0  0999 V2000
  -10.3350    3.4651   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3142    4.2588   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4764    3.8143   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8167    2.5344    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7144    1.3383   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0418    0.0836    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1994   -0.8923    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8222   -0.8558   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -0.9994    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -1.9515    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -3.0292    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -3.0498   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -3.2612    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3132    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -2.0292   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -2.0681   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -2.2833    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -2.2843    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -1.1729   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -3.4360   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -3.7309   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -3.4976    0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2904   -3.9358   -0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -2.0641    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -1.3298   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    0.2972   -0.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7861    1.1183   -1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.6644    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.6919   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    1.6725   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1992    1.0933    0.4972 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    0.2812    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732    2.2619    1.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0560    1.7463    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    3.1517   -0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4150    4.4687    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930    3.0498   -1.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0965    2.0087   -2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    2.9073   -0.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5044    2.8264   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3068    4.2124   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4634    2.8042   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2609    2.8734   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4130    4.3426   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0135    5.3471   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    3.7273   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3266    4.6410    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8564    2.6517    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1695    2.4452    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5745    1.4271   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8178    1.3559   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0637   -0.0099    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4927   -1.8281    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927    0.0422   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.6954   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134   -0.2171    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -1.9144    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104   -3.1660   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -3.9933    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -2.1452   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -3.9047   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -4.1450    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -2.3694    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.5657    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -4.1293   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -1.8033   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -1.1647    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.9115   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.1420   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.4889    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -3.2526    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -3.1562   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -4.8112   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -4.1140    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611   -3.9230    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.6536    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109   -2.0234    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    1.5321    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    1.9511    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    0.5338   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713    0.7922    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2612    2.7951    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8223    1.6487    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687    2.9248   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.0825   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    4.0063   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    1.7664   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    3.8223   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    3.2528   -1.9697 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 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 39  1  0
 39 40  1  0
 39 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  0
 30 79  1  1
 31 80  1  6
 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
 39 88  1  1
 40 89  1  0
M  END
Download

PDB for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

HEADER    PROTEIN                                 26-NOV-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LysoPI(18:2(9Z,12Z)/0:0)                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-NOV-19         0                                  
HETATM    1  O   UNK     0    8705.5318688.930   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8704.1958689.695   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8702.8628688.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8701.5308689.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8700.1978688.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8698.8658689.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8697.5338688.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8700.1978687.389   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8704.9668691.029   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8703.4278691.029   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8708.1928687.389   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8710.8618688.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8705.5318692.006   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8708.1928693.545   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8710.8618692.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8708.1948688.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8709.5288689.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8709.5288691.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8708.1948692.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8706.8618691.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8706.8618689.696   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8696.2018689.703   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8696.2018691.143   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8694.8688688.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8693.5358689.703   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8692.2028688.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8690.8698689.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8689.5368688.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8688.2028689.703   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8686.8698688.932   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8685.5368689.703   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8683.9968689.703   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8682.6638688.932   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8681.3308689.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8679.7908689.703   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8678.4578688.932   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8677.1248689.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8675.7918688.932   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8674.4588689.703   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8673.1258688.932   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3    9   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   22                                                       
CONECT    8    5                                                            
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11   16                                                            
CONECT   12   17                                                            
CONECT   13   20                                                            
CONECT   14   19                                                            
CONECT   15   18                                                            
CONECT   16   17   21   11                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   15                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   13                                                  
CONECT   21   16   20    1                                                  
CONECT   22    7   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END
Download

3D PDB for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

COMPND    HMDB0240597
HETATM    1  C1  UNL     1     -10.335   3.465  -2.469  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.314   4.259  -1.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.476   3.814  -0.108  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.817   2.534   0.537  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.714   1.338  -0.336  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.042   0.084   0.385  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.199  -0.892   0.527  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.822  -0.856  -0.015  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.916  -0.999   1.157  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.053  -1.952   1.336  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.874  -3.029   0.362  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.435  -3.050  -0.190  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.500  -3.261   0.947  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.062  -3.313   0.504  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.666  -2.029  -0.149  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.234  -2.068  -0.597  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.683  -2.283   0.576  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.081  -2.284   0.004  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.569  -1.173  -0.224  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.707  -3.436  -0.224  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.936  -3.731  -0.695  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.084  -3.498   0.223  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.290  -3.936  -0.435  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.329  -2.064   0.551  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.530  -1.330  -0.597  1.00  0.00           O  
HETATM   26  P1  UNL     1       5.813   0.297  -0.289  1.00  0.00           P  
HETATM   27  O5  UNL     1       4.786   1.118  -1.051  1.00  0.00           O  
HETATM   28  O6  UNL     1       5.671   0.664   1.342  1.00  0.00           O  
HETATM   29  O7  UNL     1       7.342   0.692  -0.896  1.00  0.00           O  
HETATM   30  C22 UNL     1       7.937   1.673  -0.112  1.00  0.00           C  
HETATM   31  C23 UNL     1       9.199   1.093   0.497  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.819   0.281   1.571  1.00  0.00           O  
HETATM   33  C24 UNL     1       9.973   2.262   1.092  1.00  0.00           C  
HETATM   34  O9  UNL     1      11.056   1.746   1.796  1.00  0.00           O  
HETATM   35  C25 UNL     1      10.521   3.152  -0.003  1.00  0.00           C  
HETATM   36  O10 UNL     1      10.415   4.469   0.457  1.00  0.00           O  
HETATM   37  C26 UNL     1       9.693   3.050  -1.265  1.00  0.00           C  
HETATM   38  O11 UNL     1      10.097   2.009  -2.087  1.00  0.00           O  
HETATM   39  C27 UNL     1       8.220   2.907  -0.940  1.00  0.00           C  
HETATM   40  O12 UNL     1       7.504   2.826  -2.124  1.00  0.00           O  
HETATM   41  H1  UNL     1     -10.307   4.212  -3.347  1.00  0.00           H  
HETATM   42  H2  UNL     1      -9.463   2.804  -2.589  1.00  0.00           H  
HETATM   43  H3  UNL     1     -11.261   2.873  -2.667  1.00  0.00           H  
HETATM   44  H4  UNL     1     -11.413   4.343  -0.897  1.00  0.00           H  
HETATM   45  H5  UNL     1     -10.013   5.347  -1.442  1.00  0.00           H  
HETATM   46  H6  UNL     1      -8.395   3.727  -0.509  1.00  0.00           H  
HETATM   47  H7  UNL     1      -9.327   4.641   0.660  1.00  0.00           H  
HETATM   48  H8  UNL     1     -10.856   2.652   0.968  1.00  0.00           H  
HETATM   49  H9  UNL     1      -9.170   2.445   1.456  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.575   1.427  -1.082  1.00  0.00           H  
HETATM   51  H11 UNL     1      -8.818   1.356  -0.917  1.00  0.00           H  
HETATM   52  H12 UNL     1     -11.064  -0.010   0.819  1.00  0.00           H  
HETATM   53  H13 UNL     1      -9.493  -1.828   1.082  1.00  0.00           H  
HETATM   54  H14 UNL     1      -7.593   0.042  -0.584  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.758  -1.695  -0.740  1.00  0.00           H  
HETATM   56  H16 UNL     1      -7.013  -0.217   1.913  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.448  -1.914   2.272  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.610  -3.166  -0.404  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.907  -3.993   0.975  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.234  -2.145  -0.766  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.402  -3.905  -0.899  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.753  -4.145   1.570  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.567  -2.369   1.637  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.408  -3.566   1.370  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.997  -4.129  -0.261  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.310  -1.803  -1.043  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.769  -1.165   0.549  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.089  -2.911  -1.327  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.047  -1.142  -1.155  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.612  -1.489   1.319  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.509  -3.253   1.053  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.131  -3.156  -1.674  1.00  0.00           H  
HETATM   73  H33 UNL     1       3.980  -4.811  -1.095  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.970  -4.114   1.145  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.961  -3.923   0.293  1.00  0.00           H  
HETATM   76  H36 UNL     1       4.585  -1.654   1.213  1.00  0.00           H  
HETATM   77  H37 UNL     1       6.311  -2.023   1.177  1.00  0.00           H  
HETATM   78  H38 UNL     1       5.219   1.532   1.504  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.263   1.951   0.714  1.00  0.00           H  
HETATM   80  H40 UNL     1       9.786   0.534  -0.248  1.00  0.00           H  
HETATM   81  H41 UNL     1       8.771   0.792   2.428  1.00  0.00           H  
HETATM   82  H42 UNL     1       9.261   2.795   1.760  1.00  0.00           H  
HETATM   83  H43 UNL     1      10.822   1.649   2.736  1.00  0.00           H  
HETATM   84  H44 UNL     1      11.569   2.925  -0.243  1.00  0.00           H  
HETATM   85  H45 UNL     1      10.058   5.083  -0.253  1.00  0.00           H  
HETATM   86  H46 UNL     1       9.798   4.006  -1.822  1.00  0.00           H  
HETATM   87  H47 UNL     1      11.052   1.766  -1.945  1.00  0.00           H  
HETATM   88  H48 UNL     1       7.904   3.822  -0.404  1.00  0.00           H  
HETATM   89  H49 UNL     1       6.611   3.253  -1.970  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   54   55
CONECT    9   10   10   56
CONECT   10   11   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   68   69
CONECT   17   18   70   71
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   72   73
CONECT   22   23   24   74
CONECT   23   75
CONECT   24   25   76   77
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   78
CONECT   29   30
CONECT   30   31   39   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   39   86
CONECT   38   87
CONECT   39   40   88
CONECT   40   89
END
Download

SMILES for HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

CCCCC\C=C/C\C=C/CCCCCCCC(=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 HMDB0240597 (LysoPI(18:2(9Z,12Z)/0:0))

InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(9Z,12Z-Octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)ChEBI
1-[(9Z,12Z)-Octadecadienoyl]-sn-glycero-3-phospho-D-myo-inositolChEBI
1-Linoleoyl-gpiChEBI
1-Linoleoyl-gpi (18:2)ChEBI
GPI(18:2)ChEBI
GPI(18:2/0:0)ChEBI
LPI(18:2(9Z,12Z)/0:0)ChEBI
PI(18:2(9Z,12Z)/0:0)ChEBI
PI(18:2/0:0)ChEBI
1-Linoleoyl-glycero-3-phospho-(1'-myo-inositol)HMDB
1-Linoleoyl-glycero-3-phospho-(1’-myo-inositol)HMDB
1-Linoleoyl-lysophosphatidylinositolHMDB
1-Linoleoyl-sn-glycero-3-phospho-D-myo-inositolHMDB
GPI(18:2(9Z,12Z))HMDB
GPI(18:2(9Z,12Z)/0:0)HMDB
GPI(18:2n6)HMDB
GPI(18:2n6/0:0)HMDB
GPI(18:2W6)HMDB
GPI(18:2W6/0:0)HMDB
LPI(18:2(9Z,12Z))HMDB
LPI(18:2)HMDB
LPI(18:2n6)HMDB
LPI(18:2n6/0:0)HMDB
LPI(18:2W6)HMDB
LPI(18:2W6/0:0)HMDB
LysoPI(18:2(9Z,12Z))HMDB
LysoPI(18:2)HMDB
LysoPI(18:2n6)HMDB
LysoPI(18:2n6/0:0)HMDB
LysoPI(18:2W6)HMDB
LysoPI(18:2W6/0:0)HMDB
Lysophosphatidylinositol(18:2(9Z,12Z))HMDB
Lysophosphatidylinositol(18:2(9Z,12Z)/0:0)HMDB
Lysophosphatidylinositol(18:2)HMDB
Lysophosphatidylinositol(18:2n6)HMDB
Lysophosphatidylinositol(18:2n6/0:0)HMDB
Lysophosphatidylinositol(18:2W6)HMDB
Lysophosphatidylinositol(18:2W6/0:0)HMDB
LysoPI(18:2(9Z,12Z)/0:0)HMDB
Chemical FormulaC27H49O12P
Average Molecular Weight596.651
Monoisotopic Molecular Weight596.296164016
IUPAC Name[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry Number1425501-10-5
SMILES
CCCCC\C=C/C\C=C/CCCCCCCC(=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/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1
InChI KeySAHCQBPGXQFTRA-MUTGBQBKSA-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 DescriptorsNot Available
Ontology
Not AvailableNot 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
logP2.87ALOGPS
logP2.24ChemAxon
logS-3.7ALOGPS
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
Refractivity148.41 m³·mol⁻¹ChemAxon
Polarizability63.38 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
DeepCCS[M+H]+214.86630932474
DeepCCS[M-H]-212.13930932474
DeepCCS[M-2H]-246.74630932474
DeepCCS[M+Na]+221.87630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPI(18:2(9Z,12Z)/0:0)CCCCC\C=C/C\C=C/CCCCCCCC(=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]1O4420.1Standard polar33892256
LysoPI(18:2(9Z,12Z)/0:0)CCCCC\C=C/C\C=C/CCCCCCCC(=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]1O4018.8Standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0)CCCCC\C=C/C\C=C/CCCCCCCC(=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]1O4472.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #1CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4376.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #2CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4297.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #3CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4296.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #4CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4299.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #5CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4296.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #6CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4297.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TMS,isomer #7CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4372.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #1CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4238.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #10CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4196.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #11CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4237.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #12CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4199.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #13CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4210.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #14CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4207.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #15CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4238.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #16CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4198.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #17CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4199.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #18CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4236.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #19CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4182.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #2CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4241.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #20CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4238.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #21CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4237.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #3CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4240.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #4CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4241.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #5CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4238.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #6CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4299.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #7CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4182.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #8CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4198.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TMS,isomer #9CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4207.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #1CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4142.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #10CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4159.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #11CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4167.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #12CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4192.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #13CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4142.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #14CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4190.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #15CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4174.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #16CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4114.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #17CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4135.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #18CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4123.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #19CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4136.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #2CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4159.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #20CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4140.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #21CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4144.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #22CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4158.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #23CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4123.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #24CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4168.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #25CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4143.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #26CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4144.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #27CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4135.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #28CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4160.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #29CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4135.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #3CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4171.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #30CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4170.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #31CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4168.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #32CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4114.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #33CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4158.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #34CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4160.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #35CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4136.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #4CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4149.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #5CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4174.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #6CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4167.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #7CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4179.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #8CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4171.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),3TMS,isomer #9CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4190.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #1CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4099.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #10CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4127.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #11CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4122.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #12CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4119.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #13CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4145.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #14CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4117.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #15CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4153.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #16CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4149.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #17CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4099.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #18CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4141.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #19CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4145.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #2CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4117.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #20CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4130.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #21CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4089.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #22CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4081.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #23CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4104.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #24CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4083.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #25CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4121.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #26CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4106.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #27CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4089.9Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #28CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4121.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #29CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4124.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #3CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4102.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #30CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4106.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #31CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4081.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #32CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4124.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #33CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4122.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #34CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4121.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #35CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4104.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #4CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4130.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #5CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4116.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #6CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4122.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #7CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4141.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #8CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4102.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),4TMS,isomer #9CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4150.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #1CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4569.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #2CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4497.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #3CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4491.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #4CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4504.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #5CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4491.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #6CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4497.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),1TBDMS,isomer #7CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4562.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #1CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4636.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #10CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4590.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #11CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4635.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #12CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4591.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #13CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4591.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #14CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4599.5Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #15CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4633.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #16CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4589.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #17CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4591.0Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #18CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4643.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #19CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4582.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #2CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4633.4Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #20CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4633.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #21CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4635.2Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #3CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4645.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #4CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4633.3Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #5CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4636.7Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #6CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4707.1Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #7CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4582.8Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #8CCCCC/C=C\C/C=C\CCCCCCCC(=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)C4589.6Semi standard non polar33892256
LysoPI(18:2(9Z,12Z)/0:0),2TBDMS,isomer #9CCCCC/C=C\C/C=C\CCCCCCCC(=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]1O4599.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) 10V, Negative-QTOFsplash10-0002-0000090000-49e41e627ce3622db9d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) 20V, Negative-QTOFsplash10-0002-0000090000-49e41e627ce3622db9d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(18:2(9Z,12Z)/0:0) 40V, Negative-QTOFsplash10-0fvm-0394130000-058aa95fe08b9e68bdd72021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 ID58163600
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID133077
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. 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 ]