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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-16 20:45:33 UTC

Update Date

2021-09-14 15:42:57 UTC

HMDB ID

HMDB0061690

Secondary Accession Numbers

HMDB0062722
HMDB62722

Metabolite Identification

Common Name

LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)

Description

LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) is a lysophosphatidylinositol. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic. However, it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylinositols can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0), in particular, consists of one chain of arachidonic acid at the C-1 position.

Structure

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

  Mrv1652305052017402D          

 42 42  0  0  0  0            999 V2000
10020.832410011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.115410012.3362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.400610011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685610012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.970810011.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10017.255910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.541110011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.826310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.111310011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.396510012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.681710011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.966910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.141310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.425610011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.712010012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.887010012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.171410011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.455810012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.630910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.915210011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.201710012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.376710012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.659010011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.943310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.229810011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514110012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.798510011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.826310013.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.970810011.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.529210013.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.703810013.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.260110011.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.691810011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.832410013.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.260110014.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.691810013.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.261410011.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.976810012.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.976810013.1629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.261410013.5758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010013.1629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010012.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  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 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  1  1  6  0  0  0
 37 32  1  1  0  0  0
 38 33  1  6  0  0  0
 39 36  1  1  0  0  0
 40 35  1  6  0  0  0
 41 34  1  6  0  0  0
M  END

HMDB0061690
     RDKit          3D
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   11.8790   -0.5013   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -0.6818   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -2.1485   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -2.8337   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.2146    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -2.9732    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930   -2.3509    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204   -0.9109    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -0.7607   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.1632   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4133    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.8575    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.5254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.0213    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.6139    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.0013    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.6356    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.4427    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.1495    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0632    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.7995    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.2099    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.1221    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4480   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0329    1.7907   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    1.3632   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    2.6048   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.7490   -0.8882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4129    3.7268   -2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323    3.3848    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    1.3300   -1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3664    0.5870   -0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8710    0.7773   -0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2515    0.2830    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5579    0.1197   -1.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1305    0.7239   -2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871   -1.3612   -1.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4645   -2.0235   -0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2080   -1.7877   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7593   -3.0429   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208   -0.8483   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3606   -1.1064   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.1360   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -0.6090   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    0.5642   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835   -0.0970   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6919   -0.2721   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147   -2.6249   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4407   -2.2539    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.8986   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.8765   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -2.5123    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679   -1.1519    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -4.0644    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.9747    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -0.2996    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.4927    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -1.1584   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.0792   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    0.2640    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.2029    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    2.4854   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.6552   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.4607   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.0364   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0707    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.0173    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.6822    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.9264    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6365    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.6936    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    2.2159    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.6832   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.2156    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    2.2837    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.2020   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.9980    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5989   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.9674    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.0734    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.8584   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2371    0.4782    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606    0.3188   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    1.5225   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -1.7047   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6129   -1.7448    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459   -1.9118    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -3.1045   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512   -1.1632    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.8463   -2.3066 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  1
 25 77  1  0
 26 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  1
 33 82  1  1
 34 83  1  0
 35 84  1  1
 36 85  1  0
 37 86  1  6
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  1
 42 91  1  0
M  END

  Mrv1652305052017402D          

 42 42  0  0  0  0            999 V2000
10020.832410011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.115410012.3362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.400610011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685610012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.970810011.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10017.255910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.541110011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.826310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.111310011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.396510012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.681710011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.966910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.141310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10010.712010012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.887010012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.171410011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10007.630910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.915210011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.201710012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.376710012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.659010011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.943310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.229810011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514110012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.798510011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.826310013.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.970810011.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.529210013.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.703810013.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.260110011.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.691810011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.832410013.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.260110014.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.691810013.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.261410011.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.976810012.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.976810013.1629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.261410013.5758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010013.1629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010012.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  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 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  1  1  6  0  0  0
 37 32  1  1  0  0  0
 38 33  1  6  0  0  0
 39 36  1  1  0  0  0
 40 35  1  6  0  0  0
 41 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061690

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
LXUGKKVCSTYZFK-HYNUQJCBSA-N

> <FORMULA>
C29H49O12P

> <MOLECULAR_WEIGHT>
620.6659

> <EXACT_MASS>
620.296163544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.86032381752314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.4035900210000003

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972798818

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408404943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034476869314

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
159.8468

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061690
     RDKit          3D
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   11.8790   -0.5013   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -0.6818   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -2.1485   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -2.8337   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.2146    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -2.9732    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930   -2.3509    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204   -0.9109    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -0.7607   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.1632   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4133    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.8575    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.5254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.0213    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.6139    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.0013    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.6356    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.4427    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.1495    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0632    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.7995    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.2099    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.1221    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4480   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0329    1.7907   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    1.3632   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    2.6048   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.7490   -0.8882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4129    3.7268   -2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323    3.3848    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    1.3300   -1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3664    0.5870   -0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8710    0.7773   -0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2515    0.2830    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5579    0.1197   -1.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1305    0.7239   -2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871   -1.3612   -1.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4645   -2.0235   -0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2080   -1.7877   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7593   -3.0429   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208   -0.8483   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3606   -1.1064   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.1360   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -0.6090   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    0.5642   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835   -0.0970   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6919   -0.2721   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147   -2.6249   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4407   -2.2539    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.8986   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.8765   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -2.5123    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679   -1.1519    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -4.0644    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.9747    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -0.2996    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.4927    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -1.1584   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.0792   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    0.2640    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.2029    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    2.4854   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.6552   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.4607   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.0364   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0707    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.0173    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.6822    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.9264    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6365    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.6936    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    2.2159    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.6832   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.2156    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    2.2837    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.2020   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.9980    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5989   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.9674    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.0734    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.8584   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2371    0.4782    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606    0.3188   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    1.5225   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -1.7047   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6129   -1.7448    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459   -1.9118    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -3.1045   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512   -1.1632    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.8463   -2.3066 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  1
 25 77  1  0
 26 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  1
 33 82  1  1
 34 83  1  0
 35 84  1  1
 36 85  1  0
 37 86  1  6
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  1
 42 91  1  0
M  END

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  O   UNK     0    8705.5548688.928   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8704.2158689.694   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8702.8818688.928   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8701.5468689.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8700.2128688.928   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8698.8788689.694   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8697.5438688.928   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8696.2098689.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8694.8748688.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8693.5408689.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8692.2068688.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8690.8728689.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8689.3308689.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8687.9948688.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8686.6628689.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8685.1228689.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8683.7878688.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8682.4518689.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8680.9118689.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8679.5758688.928   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8678.2438689.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.7038689.694   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8675.3638688.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8674.0278689.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8672.6968688.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.3608689.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.0248688.928   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8696.2098691.236   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8700.2128687.384   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8704.9888691.030   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8703.4478691.030   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8708.2198687.384   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8710.8918688.928   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8705.5548692.009   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8708.2198693.549   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8710.8918692.009   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8708.2218688.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8709.5578689.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8709.5578691.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8708.2218692.008   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8706.8868691.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8706.8868689.695   0.000  0.00  0.00           C+0
CONECT    1    2   42                                                       
CONECT    2    1    3   30   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32   37                                                            
CONECT   33   38                                                            
CONECT   34   41                                                            
CONECT   35   40                                                            
CONECT   36   39                                                            
CONECT   37   38   42   32                                                  
CONECT   38   37   39   33                                                  
CONECT   39   38   40   36                                                  
CONECT   40   39   41   35                                                  
CONECT   41   40   42   34                                                  
CONECT   42   37   41    1                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

COMPND    HMDB0061690
HETATM    1  C1  UNL     1      11.879  -0.501  -2.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.667  -0.682  -0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.822  -2.149  -0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.502  -2.834  -0.340  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.697  -2.215   0.793  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.436  -2.973   0.880  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.293  -2.351   0.684  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.120  -0.911   0.367  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.387  -0.761  -0.920  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.223  -0.163  -1.043  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.556   0.413   0.164  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.366   1.857   0.046  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.258   2.525   0.043  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.927   2.021   0.149  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.580   0.614   0.218  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.982  -0.001   1.212  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.549   0.636   2.459  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.020   0.443   2.525  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.498   1.149   1.266  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.974   1.063   1.182  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.636   1.799   1.935  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.595   0.210   0.312  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.985   0.122   0.219  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.563   1.448  -0.213  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.033   1.791  -1.466  1.00  0.00           O  
HETATM   26  C23 UNL     1      -6.084   1.363  -0.323  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.514   2.605  -0.718  1.00  0.00           O  
HETATM   28  P1  UNL     1      -8.177   2.749  -0.888  1.00  0.00           P  
HETATM   29  O5  UNL     1      -8.413   3.727  -2.044  1.00  0.00           O  
HETATM   30  O6  UNL     1      -8.832   3.385   0.537  1.00  0.00           O  
HETATM   31  O7  UNL     1      -8.966   1.330  -1.275  1.00  0.00           O  
HETATM   32  C24 UNL     1      -9.366   0.587  -0.168  1.00  0.00           C  
HETATM   33  C25 UNL     1     -10.871   0.777  -0.021  1.00  0.00           C  
HETATM   34  O8  UNL     1     -11.251   0.283   1.217  1.00  0.00           O  
HETATM   35  C26 UNL     1     -11.558   0.120  -1.172  1.00  0.00           C  
HETATM   36  O9  UNL     1     -11.131   0.724  -2.351  1.00  0.00           O  
HETATM   37  C27 UNL     1     -11.287  -1.361  -1.248  1.00  0.00           C  
HETATM   38  O10 UNL     1     -12.465  -2.024  -0.837  1.00  0.00           O  
HETATM   39  C28 UNL     1     -10.208  -1.788  -0.282  1.00  0.00           C  
HETATM   40  O11 UNL     1      -9.759  -3.043  -0.721  1.00  0.00           O  
HETATM   41  C29 UNL     1      -9.021  -0.848  -0.325  1.00  0.00           C  
HETATM   42  O12 UNL     1      -8.361  -1.106  -1.520  1.00  0.00           O  
HETATM   43  H1  UNL     1      12.260  -1.136  -2.976  1.00  0.00           H  
HETATM   44  H2  UNL     1      10.790  -0.609  -1.990  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.026   0.564  -2.468  1.00  0.00           H  
HETATM   46  H4  UNL     1      12.184  -0.097  -0.083  1.00  0.00           H  
HETATM   47  H5  UNL     1      13.692  -0.272  -1.028  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.315  -2.625  -1.404  1.00  0.00           H  
HETATM   49  H7  UNL     1      13.441  -2.254   0.354  1.00  0.00           H  
HETATM   50  H8  UNL     1      10.919  -2.899  -1.269  1.00  0.00           H  
HETATM   51  H9  UNL     1      11.717  -3.877  -0.026  1.00  0.00           H  
HETATM   52  H10 UNL     1      11.271  -2.512   1.748  1.00  0.00           H  
HETATM   53  H11 UNL     1      10.668  -1.152   0.817  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.449  -4.064   1.111  1.00  0.00           H  
HETATM   55  H13 UNL     1       7.390  -2.975   0.768  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.846  -0.300   1.195  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.165  -0.493   0.077  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.806  -1.158  -1.859  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.729  -0.079  -2.018  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.251   0.264   1.064  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.702  -0.203   0.461  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.293   2.485  -0.057  1.00  0.00           H  
HETATM   63  H21 UNL     1       4.332   3.655  -0.056  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.364   2.523   1.017  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.293   2.461  -0.724  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.804  -0.036  -0.680  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.785  -1.071   1.116  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.936   0.017   3.342  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.769   1.682   2.593  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.413   0.926   3.399  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.162  -0.637   2.437  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.043   0.694   0.368  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.187   2.216   1.269  1.00  0.00           H  
HETATM   74  H32 UNL     1      -4.216  -0.683  -0.507  1.00  0.00           H  
HETATM   75  H33 UNL     1      -4.453  -0.216   1.181  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.317   2.284   0.454  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.259   1.202  -1.675  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.499   0.998   0.633  1.00  0.00           H  
HETATM   79  H37 UNL     1      -6.295   0.599  -1.109  1.00  0.00           H  
HETATM   80  H38 UNL     1      -8.178   3.967   1.013  1.00  0.00           H  
HETATM   81  H39 UNL     1      -8.891   1.073   0.734  1.00  0.00           H  
HETATM   82  H40 UNL     1     -11.114   1.858  -0.061  1.00  0.00           H  
HETATM   83  H41 UNL     1     -12.237   0.478   1.308  1.00  0.00           H  
HETATM   84  H42 UNL     1     -12.661   0.319  -1.116  1.00  0.00           H  
HETATM   85  H43 UNL     1     -11.673   1.523  -2.559  1.00  0.00           H  
HETATM   86  H44 UNL     1     -11.048  -1.705  -2.254  1.00  0.00           H  
HETATM   87  H45 UNL     1     -12.613  -1.745   0.119  1.00  0.00           H  
HETATM   88  H46 UNL     1     -10.646  -1.912   0.707  1.00  0.00           H  
HETATM   89  H47 UNL     1      -8.766  -3.105  -0.722  1.00  0.00           H  
HETATM   90  H48 UNL     1      -8.351  -1.163   0.518  1.00  0.00           H  
HETATM   91  H49 UNL     1      -8.893  -0.846  -2.307  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9   56   57
CONECT    9   10   10   58
CONECT   10   11   59
CONECT   11   12   60   61
CONECT   12   13   13   62
CONECT   13   14   63
CONECT   14   15   64   65
CONECT   15   16   16   66
CONECT   16   17   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   74   75
CONECT   24   25   26   76
CONECT   25   77
CONECT   26   27   78   79
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   80
CONECT   31   32
CONECT   32   33   41   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   41   88
CONECT   40   89
CONECT   41   42   90
CONECT   42   91
END

HMDB0061690
     RDKit          3D
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   11.8790   -0.5013   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -0.6818   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -2.1485   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -2.8337   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.2146    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -2.9732    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930   -2.3509    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204   -0.9109    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -0.7607   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.1632   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4133    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.8575    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.5254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.0213    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.6139    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.0013    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.6356    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.4427    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.1495    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0632    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.7995    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.2099    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.1221    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4480   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0329    1.7907   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    1.3632   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    2.6048   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.7490   -0.8882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4129    3.7268   -2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323    3.3848    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    1.3300   -1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3664    0.5870   -0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8710    0.7773   -0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2515    0.2830    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5579    0.1197   -1.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1305    0.7239   -2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871   -1.3612   -1.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4645   -2.0235   -0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2080   -1.7877   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7593   -3.0429   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208   -0.8483   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3606   -1.1064   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.1360   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -0.6090   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    0.5642   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835   -0.0970   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6919   -0.2721   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147   -2.6249   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4407   -2.2539    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.8986   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.8765   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -2.5123    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679   -1.1519    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -4.0644    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.9747    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -0.2996    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.4927    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -1.1584   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.0792   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    0.2640    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.2029    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    2.4854   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.6552   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.4607   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.0364   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0707    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.0173    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.6822    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.9264    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6365    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.6936    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    2.2159    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.6832   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.2156    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    2.2837    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.2020   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.9980    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5989   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.9674    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.0734    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.8584   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2371    0.4782    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606    0.3188   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    1.5225   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -1.7047   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6129   -1.7448    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459   -1.9118    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -3.1045   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512   -1.1632    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.8463   -2.3066 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
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  7  8  1  0
  8  9  1  0
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  1 44  1  0
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  3 48  1  0
  3 49  1  0
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  4 51  1  0
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 42 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	ChEBI
1-Arachidonoylglycerophosphoinositol	ChEBI
PI(20:4(5Z,8Z,11Z,14Z)/0:0)	ChEBI
1-Arachidonoyl-gpi	HMDB
1-Arachidonoyl-glycero-3-phospho-(1'-myo-inositol)	HMDB
1-Arachidonoyl-glycero-3-phospho-(1’-myo-inositol)	HMDB
1-Arachidonoyl-lysophosphatidylinositol	HMDB
GPI(20:4(5Z,8Z,11Z,14Z))	HMDB
GPI(20:4(5Z,8Z,11Z,14Z)/0:0)	HMDB
GPI(20:4)	HMDB
GPI(20:4n6)	HMDB
GPI(20:4n6/0:0)	HMDB
GPI(20:4W6)	HMDB
GPI(20:4W6/0:0)	HMDB
LPI(20:4(5Z,8Z,11Z,14Z))	HMDB
LPI(20:4(5Z,8Z,11Z,14Z)/0:0)	HMDB
LPI(20:4)	HMDB
LPI(20:4n6)	HMDB
LPI(20:4n6/0:0)	HMDB
LPI(20:4W6)	HMDB
LPI(20:4W6/0:0)	HMDB
LysoPI(20:4(5Z,8Z,11Z,14Z))	HMDB
LysoPI(20:4)	HMDB
LysoPI(20:4n6)	HMDB
LysoPI(20:4n6/0:0)	HMDB
LysoPI(20:4W6)	HMDB
LysoPI(20:4W6/0:0)	HMDB
Lysophosphatidylinositol(20:4(5Z,8Z,11Z,14Z))	HMDB
Lysophosphatidylinositol(20:4(5Z,8Z,11Z,14Z)/0:0)	HMDB
Lysophosphatidylinositol(20:4)	HMDB
Lysophosphatidylinositol(20:4n6)	HMDB
Lysophosphatidylinositol(20:4n6/0:0)	HMDB
Lysophosphatidylinositol(20:4W6)	HMDB
Lysophosphatidylinositol(20:4W6/0:0)	HMDB
1-Arachidonoyl-sn-glycero-3-phospho-D-myo-inositol	HMDB
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)	HMDB

Chemical Formula

C₂₉H₄₉O₁₂P

Average Molecular Weight

620.6659

Monoisotopic Molecular Weight

620.296163544

IUPAC Name

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

1246430-04-5

SMILES

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1

InChI Key

LXUGKKVCSTYZFK-HYNUQJCBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

1-acyl-sn-glycerol-3-phosphoinositols

Alternative Parents

Substituents

1-acyl-sn-glycerol-3-phosphoinositol
Inositol phosphate
Dialkyl phosphate
Cyclohexanol
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

1-acyl-sn-glycero-3-phospho-1D-myo-inositol (CHEBI:83053 )

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cell

All cells and tissues (HMDB: HMDB0061690)

Organ

Placenta (HMDB: HMDB0061690)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Cell membrane (PMID: 20519312)
Golgi apparatus membrane (PMID: 20519312)

Organelle

Endoplasmic reticulum (PMID: 20519312)

Source

Exogenous

Exogenous (HMDB: HMDB0061690)

Process

Naturally occurring process

Biological process

Cellular process

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	159.85 m³·mol⁻¹	ChemAxon
Polarizability	64.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.78	30932474
DeepCCS	[M-H]-	230.884	30932474
DeepCCS	[M-2H]-	264.852	30932474
DeepCCS	[M+Na]+	238.813	30932474
AllCCS	[M+H]+	246.1	32859911
AllCCS	[M+H-H2O]+	245.2	32859911
AllCCS	[M+NH4]+	246.9	32859911
AllCCS	[M+Na]+	247.1	32859911
AllCCS	[M-H]-	244.7	32859911
AllCCS	[M+Na-2H]-	249.6	32859911
AllCCS	[M+HCOO]-	255.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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	4647.5	Standard polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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	4076.1	Standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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	4658.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4612.1	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4531.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4529.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4531.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #5	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4529.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #6	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4531.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4604.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4467.9	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #10	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4419.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #11	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4458.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #12	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4417.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #13	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4425.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #14	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4435.1	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #15	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4459.9	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #16	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4415.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #17	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4417.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #18	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4462.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #19	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4418.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4467.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #20	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4459.9	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #21	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4458.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4469.8	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4467.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #5	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4467.8	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #6	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4515.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4418.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #8	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4415.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #9	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4435.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4349.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #10	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4348.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #11	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4353.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #12	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4399.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #13	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4349.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #14	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4398.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #15	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4396.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #16	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4305.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #17	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4312.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #18	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4310.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #19	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	4343.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4348.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #20	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4307.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #21	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4309.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #22	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4345.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #23	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4310.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #24	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4361.1	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #25	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4345.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #26	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4309.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #27	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4313.8	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #28	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4351.9	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #29	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4312.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4363.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #30	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4356.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #31	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4361.1	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #32	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4305.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #33	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4345.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #34	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C	4351.9	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #35	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4343.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4351.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #5	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4396.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #6	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4353.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C	4357.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #8	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	4363.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #9	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4398.1	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4821.7	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4748.8	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4740.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4744.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #5	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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	4740.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #6	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4748.8	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4814.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4873.4	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #10	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4826.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #11	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4867.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #12	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4813.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #13	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4815.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #14	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4838.1	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #15	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4859.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #16	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4816.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #17	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4813.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #18	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4867.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #19	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4819.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4862.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #20	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C	4859.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #21	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4867.0	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #3	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	4873.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #4	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C	4862.6	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #5	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4873.5	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #6	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4926.2	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #7	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	4819.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #8	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4816.3	Semi standard non polar	33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #9	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4838.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-114i-4394332000-963f8604b130c859e105	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-6292026000-b4a12c27a9ecdfc43f6b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 10V, Positive-QTOF	splash10-0odr-1479308000-0a9eff06b41d9339340b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 20V, Positive-QTOF	splash10-05n0-2295001000-1c172b906c5370c65d0f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 40V, Positive-QTOF	splash10-08fs-7962000000-61fa6801db1783185bfe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 10V, Negative-QTOF	splash10-0uy0-0079116000-97490d18ac7ea4a85622	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 20V, Negative-QTOF	splash10-0zi9-5298001000-e7f90cc393e81a0969f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 40V, Negative-QTOF	splash10-004i-9021000000-f14f8fff63fd5515620f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 10V, Negative-QTOF	splash10-014i-0000009000-8aab9b7bfb0c6c007542	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 20V, Negative-QTOF	splash10-014i-0000009000-8aab9b7bfb0c6c007542	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 40V, Negative-QTOF	splash10-0uxr-0339103000-3f30c6b537d6f4f010b3	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83053

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) (HMDB0061690)

MOL for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

3D MOL for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

3D SDF for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

3D-SDF for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

PDB for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

3D PDB for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

SMILES for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

INCHI for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

Structure for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

3D Structure for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra