MiMeDB: Showing metabocard for LysoPI(18:1(9Z)/0:0) (MMDBc0000679)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:34 UTC

Update Date

2024-04-30 19:33:30 UTC

Metabolite ID

MMDBc0000679

Metabolite Identification

Common Name

LysoPI(18:1(9Z)/0:0)

Description

LysoPI(18:1(9Z)/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(18:1(9Z)/0:0), in particular, consists of one chain of oleic acid at the C-1 position.

Structure

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


  Mrv1652305052017402D          

 40 40  0  0  0  0            999 V2000
 9941.4343 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.7183 9932.9557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9940.0045 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2906 9932.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5767 9932.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8628 9932.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5767 9931.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.1315 9933.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.3073 9933.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8600 9931.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2896 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.4343 9934.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8600 9935.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2896 9934.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8613 9932.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5757 9932.9564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5757 9933.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8613 9934.1937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.1468 9933.7813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.1468 9932.9564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1484 9932.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4355 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4355 9933.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7214 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9935.0073 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2932 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5790 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8649 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1508 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4367 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7225 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.8975 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.1834 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.4693 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.7551 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.0410 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.3269 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.6128 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.8987 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.1846 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
M  END

HMDB0061693
     RDKit          3D
LysoPI(18:1(9Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   12.2577   -3.4366   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -2.2712    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -1.1023   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1335    0.1898    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.4656    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568   -0.2019    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    0.1220    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -0.0960    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    0.5943   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.4221   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.7134    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.3261   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.6627    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.2723    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.9898   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.7915   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    0.4290   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.4747   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.5913   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -0.0435   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.8445    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.1359    2.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0006    1.0831    2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.0269    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.7858    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    1.0603   -0.6158 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8927    1.2139   -2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    2.5471   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988   -0.0968   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686    0.4261   -0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4042   -0.2450   -1.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6277    0.3867   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816   -1.6891   -1.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4724   -2.3732   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3374   -1.8414    0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4976   -2.6151   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6792   -0.5103    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0270   -0.8117    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4945    0.3942    0.7276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6697   -0.0433    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144   -3.1566   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416   -4.3712    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9326   -3.4508   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7903   -2.2036    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -2.6397    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -1.3581   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7963   -0.9644   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702    1.0142   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827    0.5570    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    1.5765    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    0.1171   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    0.1475    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594   -1.3015    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    1.1747    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.5041    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.1355    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -1.2268    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    0.4638   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    1.9165   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    2.8590    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    1.4235    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.2429   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.9562   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.1141    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    2.7387    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    0.1625   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.5313    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    3.0906   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.6985   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.5078   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    2.1849   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    0.5084   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.0176   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.8849    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -0.9080    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -0.7101    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.7918    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    0.4111    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -1.0156    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0998    3.0956   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540    1.4943   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8437   -0.2020   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5857    1.3523   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2992   -2.1550   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075   -2.6960   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6815   -2.3846    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2890   -3.3649   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5958   -0.0493    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8802   -1.2983    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    1.4038    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182   -1.0151    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  6 53  1  0
  7 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
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  0
 24 78  1  0
 24 79  1  0
 28 80  1  0
 30 81  1  6
 31 82  1  6
 32 83  1  0
 33 84  1  6
 34 85  1  0
 35 86  1  1
 36 87  1  0
 37 88  1  6
 38 89  1  0
 39 90  1  1
 40 91  1  0
M  END


  Mrv1652305052017402D          

 40 40  0  0  0  0            999 V2000
 9941.4343 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.7183 9932.9557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9940.0045 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9939.2906 9932.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5767 9932.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.8628 9932.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9938.5767 9931.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.1315 9933.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9940.3073 9933.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8600 9931.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2896 9932.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9941.4343 9934.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8600 9935.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9944.2896 9934.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9942.8613 9932.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5757 9932.9564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9943.5757 9933.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9942.8613 9934.1937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.1468 9933.7813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9942.1468 9932.9564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9937.1484 9932.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4355 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9936.4355 9933.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9935.7214 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9935.0073 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9934.2932 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9933.5790 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.8649 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9932.1508 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9931.4367 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9930.7225 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.8975 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9929.1834 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9928.4693 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.7551 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9927.0410 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9926.3269 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9925.6128 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.8987 9932.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9924.1846 9932.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 10  1  1  0  0  0
 16 11  1  6  0  0  0
 17 14  1  1  0  0  0
 18 13  1  6  0  0  0
 19 12  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000679

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\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/C27H51O12P/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/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
UGDOFRYHDCDVHD-FRWBGTIISA-N

> <FORMULA>
C27H51O12P

> <MOLECULAR_WEIGHT>
598.6604

> <EXACT_MASS>
598.311813608

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83437910223677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6002176609999994

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972873329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
147.295

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061693
     RDKit          3D
LysoPI(18:1(9Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   12.2577   -3.4366   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -2.2712    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -1.1023   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1335    0.1898    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.4656    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568   -0.2019    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    0.1220    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -0.0960    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    0.5943   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.4221   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.7134    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.3261   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.6627    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.2723    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.9898   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.7915   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    0.4290   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.4747   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.5913   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -0.0435   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.8445    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.1359    2.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0006    1.0831    2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.0269    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.7858    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    1.0603   -0.6158 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8927    1.2139   -2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    2.5471   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988   -0.0968   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686    0.4261   -0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4042   -0.2450   -1.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6277    0.3867   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816   -1.6891   -1.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4724   -2.3732   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3374   -1.8414    0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4976   -2.6151   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6792   -0.5103    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0270   -0.8117    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4945    0.3942    0.7276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6697   -0.0433    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144   -3.1566   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416   -4.3712    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9326   -3.4508   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7903   -2.2036    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -2.6397    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -1.3581   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7963   -0.9644   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702    1.0142   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827    0.5570    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    1.5765    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    0.1171   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    0.1475    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594   -1.3015    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    1.1747    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.5041    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.1355    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -1.2268    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    0.4638   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    1.9165   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    2.8590    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    1.4235    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.2429   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.9562   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.1141    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    2.7387    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    0.1625   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.5313    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    3.0906   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.6985   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.5078   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    2.1849   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    0.5084   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.0176   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.8849    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -0.9080    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -0.7101    2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.7918    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    0.4111    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669   -1.0156    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0998    3.0956   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540    1.4943   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8437   -0.2020   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5857    1.3523   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2992   -2.1550   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075   -2.6960   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6815   -2.3846    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2890   -3.3649   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5958   -0.0493    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8802   -1.2983    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8630    1.4038    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182   -1.0151    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  6 53  1  0
  7 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
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  0
 24 78  1  0
 24 79  1  0
 28 80  1  0
 30 81  1  6
 31 82  1  6
 32 83  1  0
 33 84  1  6
 34 85  1  0
 35 86  1  1
 36 87  1  0
 37 88  1  6
 38 89  1  0
 39 90  1  1
 40 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    8557.3448540.752   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8556.0078541.517   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8554.6758540.752   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8553.3428541.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8552.0108540.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8550.6778541.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8552.0108539.211   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8556.7798542.851   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8555.2408542.851   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8560.0058539.211   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8562.6748540.752   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8557.3448543.829   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8560.0058545.367   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8562.6748543.829   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8560.0088540.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8561.3418541.519   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8561.3418543.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8560.0088543.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8558.6748543.058   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8558.6748541.519   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8549.3448540.779   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8548.0138541.554   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8548.0138542.994   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8546.6808540.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8545.3478541.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8544.0148540.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8542.6818541.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8541.3488540.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8540.0158541.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8538.6828540.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8537.3498541.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8535.8098541.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8534.4768540.783   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8533.1438541.554   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8531.8108540.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8530.4778541.554   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8529.1448540.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8527.8118541.554   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8526.4788540.783   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8525.1458541.554   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    8    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   21                                                       
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10   15                                                            
CONECT   11   16                                                            
CONECT   12   19                                                            
CONECT   13   18                                                            
CONECT   14   17                                                            
CONECT   15   16   20   10                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   14                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   12                                                  
CONECT   20   15   19    1                                                  
CONECT   21   22    6                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0061693
HETATM    1  C1  UNL     1      12.258  -3.437  -0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.447  -2.271   0.510  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.668  -1.102  -0.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.134   0.190   0.045  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.699   0.466   0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.057  -0.202   1.406  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.651   0.122   1.739  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.538  -0.096   0.822  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.440   0.594  -0.443  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.454   1.422  -0.732  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.369   1.713   0.214  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.006   1.326  -0.349  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.925   1.663   0.641  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.558   1.272   0.089  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.297   1.990  -1.189  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.006   1.791  -1.845  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.406   0.429  -2.267  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.569  -0.475  -1.109  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.039  -1.591  -0.973  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.404  -0.044  -0.054  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.609  -0.845   1.071  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.569  -0.136   2.005  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.001   1.083   2.359  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.942   0.027   1.354  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.789   0.786   0.222  1.00  0.00           O  
HETATM   26  P1  UNL     1      -6.218   1.060  -0.616  1.00  0.00           P  
HETATM   27  O5  UNL     1      -5.893   1.214  -2.086  1.00  0.00           O  
HETATM   28  O6  UNL     1      -6.845   2.547  -0.051  1.00  0.00           O  
HETATM   29  O7  UNL     1      -7.399  -0.097  -0.348  1.00  0.00           O  
HETATM   30  C22 UNL     1      -8.669   0.426  -0.538  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.404  -0.245  -1.665  1.00  0.00           C  
HETATM   32  O8  UNL     1     -10.628   0.387  -1.845  1.00  0.00           O  
HETATM   33  C24 UNL     1      -9.682  -1.689  -1.307  1.00  0.00           C  
HETATM   34  O9  UNL     1      -8.472  -2.373  -1.316  1.00  0.00           O  
HETATM   35  C25 UNL     1     -10.337  -1.841   0.028  1.00  0.00           C  
HETATM   36  O10 UNL     1     -11.498  -2.615  -0.066  1.00  0.00           O  
HETATM   37  C26 UNL     1     -10.679  -0.510   0.667  1.00  0.00           C  
HETATM   38  O11 UNL     1     -11.027  -0.812   2.004  1.00  0.00           O  
HETATM   39  C27 UNL     1      -9.495   0.394   0.728  1.00  0.00           C  
HETATM   40  O12 UNL     1      -8.670  -0.043   1.789  1.00  0.00           O  
HETATM   41  H1  UNL     1      13.314  -3.157  -0.102  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.042  -4.371   0.396  1.00  0.00           H  
HETATM   43  H3  UNL     1      11.933  -3.451  -1.191  1.00  0.00           H  
HETATM   44  H4  UNL     1      11.790  -2.204   1.544  1.00  0.00           H  
HETATM   45  H5  UNL     1      10.387  -2.640   0.487  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.316  -1.358  -1.412  1.00  0.00           H  
HETATM   47  H7  UNL     1      12.796  -0.964  -0.559  1.00  0.00           H  
HETATM   48  H8  UNL     1      11.470   1.014  -0.697  1.00  0.00           H  
HETATM   49  H9  UNL     1      11.683   0.557   1.009  1.00  0.00           H  
HETATM   50  H10 UNL     1       9.578   1.577   0.326  1.00  0.00           H  
HETATM   51  H11 UNL     1       9.211   0.117  -0.718  1.00  0.00           H  
HETATM   52  H12 UNL     1       9.652   0.147   2.336  1.00  0.00           H  
HETATM   53  H13 UNL     1       9.159  -1.302   1.481  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.607   1.175   2.218  1.00  0.00           H  
HETATM   55  H15 UNL     1       7.421  -0.504   2.674  1.00  0.00           H  
HETATM   56  H16 UNL     1       5.586  -0.135   1.406  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.623  -1.227   0.529  1.00  0.00           H  
HETATM   58  H18 UNL     1       7.164   0.464  -1.272  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.453   1.917  -1.737  1.00  0.00           H  
HETATM   60  H20 UNL     1       4.310   2.859   0.255  1.00  0.00           H  
HETATM   61  H21 UNL     1       4.493   1.424   1.241  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.943   0.243  -0.563  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.879   1.956  -1.258  1.00  0.00           H  
HETATM   64  H24 UNL     1       2.065   1.114   1.605  1.00  0.00           H  
HETATM   65  H25 UNL     1       1.951   2.739   0.921  1.00  0.00           H  
HETATM   66  H26 UNL     1       0.642   0.163  -0.046  1.00  0.00           H  
HETATM   67  H27 UNL     1      -0.183   1.531   0.871  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.531   3.091  -1.025  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.082   1.699  -1.968  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.066   2.508  -2.725  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.790   2.185  -1.129  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.372   0.508  -2.827  1.00  0.00           H  
HETATM   73  H33 UNL     1      -0.615  -0.018  -2.923  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.912  -1.885   0.850  1.00  0.00           H  
HETATM   75  H35 UNL     1      -1.641  -0.908   1.620  1.00  0.00           H  
HETATM   76  H36 UNL     1      -3.684  -0.710   2.950  1.00  0.00           H  
HETATM   77  H37 UNL     1      -3.705   1.792   2.218  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.682   0.411   2.062  1.00  0.00           H  
HETATM   79  H39 UNL     1      -5.267  -1.016   1.104  1.00  0.00           H  
HETATM   80  H40 UNL     1      -7.100   3.096  -0.815  1.00  0.00           H  
HETATM   81  H41 UNL     1      -8.554   1.494  -0.818  1.00  0.00           H  
HETATM   82  H42 UNL     1      -8.844  -0.202  -2.598  1.00  0.00           H  
HETATM   83  H43 UNL     1     -10.586   1.352  -1.919  1.00  0.00           H  
HETATM   84  H44 UNL     1     -10.299  -2.155  -2.115  1.00  0.00           H  
HETATM   85  H45 UNL     1      -8.208  -2.696  -0.416  1.00  0.00           H  
HETATM   86  H46 UNL     1      -9.682  -2.385   0.749  1.00  0.00           H  
HETATM   87  H47 UNL     1     -11.289  -3.365  -0.702  1.00  0.00           H  
HETATM   88  H48 UNL     1     -11.596  -0.049   0.230  1.00  0.00           H  
HETATM   89  H49 UNL     1     -11.880  -1.298   2.037  1.00  0.00           H  
HETATM   90  H50 UNL     1      -9.863   1.404   1.027  1.00  0.00           H  
HETATM   91  H51 UNL     1      -8.518  -1.015   1.713  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   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   10   58
CONECT   10   11   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   74   75
CONECT   22   23   24   76
CONECT   23   77
CONECT   24   25   78   79
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   80
CONECT   29   30
CONECT   30   31   39   81
CONECT   31   32   33   82
CONECT   32   83
CONECT   33   34   35   84
CONECT   34   85
CONECT   35   36   37   86
CONECT   36   87
CONECT   37   38   39   88
CONECT   38   89
CONECT   39   40   90
CONECT   40   91
END

HMDB0061693
     RDKit          3D
LysoPI(18:1(9Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   12.2577   -3.4366   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -2.2712    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -1.1023   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1335    0.1898    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.4656    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568   -0.2019    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    0.1220    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -0.0960    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    0.5943   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.4221   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.7134    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.3261   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.6627    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.2723    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    1.9898   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    1.7915   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    0.4290   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.4747   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.5913   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -0.0435   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.8445    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.1359    2.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0006    1.0831    2.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.0269    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.7858    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    1.0603   -0.6158 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.8927    1.2139   -2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    2.5471   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988   -0.0968   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686    0.4261   -0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4042   -0.2450   -1.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6277    0.3867   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816   -1.6891   -1.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4724   -2.3732   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3374   -1.8414    0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4976   -2.6151   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6792   -0.5103    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0270   -0.8117    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4945    0.3942    0.7276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6697   -0.0433    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3144   -3.1566   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416   -4.3712    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9326   -3.4508   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7903   -2.2036    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -2.6397    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -1.3581   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7963   -0.9644   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702    1.0142   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827    0.5570    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    1.5765    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    0.1171   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    0.1475    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594   -1.3015    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    1.1747    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.5041    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.1355    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -1.2268    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    0.4638   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-(9Z)-Octadecenoyl-sn-glycero-3-phospho-D-myo-inositol	ChEBI
1-(9Z-Octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	ChEBI
PI(18:1(9Z)/0:0)	ChEBI
PI(18:1/0:0)	ChEBI
1-Oleoylglycerophosphoinositol	ChEBI
1-Oleoyl-GPI	HMDB
1-Oleoyl-glycero-3-phospho-(1'-myo-inositol)	HMDB
1-Oleoyl-glycero-3-phospho-(1’-myo-inositol)	HMDB
1-Oleoyl-lysophosphatidylinositol	HMDB
GPI(18:1(9Z))	HMDB
GPI(18:1(9Z)/0:0)	HMDB
GPI(18:1)	HMDB
GPI(18:1n9)	HMDB
GPI(18:1n9/0:0)	HMDB
GPI(18:1w9)	HMDB
GPI(18:1w9/0:0)	HMDB
LPI(18:1(9Z))	HMDB
LPI(18:1(9Z)/0:0)	HMDB
LPI(18:1)	HMDB
LPI(18:1n9)	HMDB
LPI(18:1n9/0:0)	HMDB
LPI(18:1w9)	HMDB
LPI(18:1w9/0:0)	HMDB
LysoPI(18:1(9Z))	HMDB
LysoPI(18:1(9Z)/0:0)	HMDB
LysoPI(18:1)	HMDB
LysoPI(18:1n9)	HMDB
LysoPI(18:1n9/0:0)	HMDB
LysoPI(18:1w9)	HMDB
LysoPI(18:1w9/0:0)	HMDB
Lysophosphatidylinositol(18:1(9Z))	HMDB
Lysophosphatidylinositol(18:1(9Z)/0:0)	HMDB
Lysophosphatidylinositol(18:1)	HMDB
Lysophosphatidylinositol(18:1n9)	HMDB
Lysophosphatidylinositol(18:1n9/0:0)	HMDB
Lysophosphatidylinositol(18:1w9)	HMDB
Lysophosphatidylinositol(18:1w9/0:0)	HMDB
1-Oleoyl-sn-glycero-3-phospho-D-myo-inositol	HMDB

Molecular Formula

C₂₇H₅₁O₁₂P

Average Mass

598.6604

Monoisotopic Mass

598.311813608

IUPAC Name

[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\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/C27H51O12P/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/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1

InChI Key

UGDOFRYHDCDVHD-FRWBGTIISA-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:82753 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.6	ChemAxon
logS	-3.8	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	23	ChemAxon
Refractivity	147.3 m³·mol⁻¹	ChemAxon
Polarizability	64.83 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Placenta
Urine

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	3	Human stool; Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0061693

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

82753

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
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(18:1(9Z)/0:0) (MMDBc0000679)

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