MiMeDB: Showing metabocard for LysoPC(20:0/0:0) (MMDBc0060172)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 00:00:21 UTC

Update Date

2023-02-03 00:00:21 UTC

Metabolite ID

MMDBc0060172

Metabolite Identification

Common Name

LysoPC(20:0/0:0)

Description

LysoPC(20:0/0:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. LysoPC(20:0/0:0), in particular, consists of one eicosanoyl chain. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:3(5Z,8Z,11Z)), in particular, consists of one chain of mead acid at the C-1 position. The mead acid moiety is derived from fish oils, liver and kidney. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling.

Structure

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

LysoPC(20:0/0:0)
  Mrv1652311211917102D          

 37 36  0  0  0  0            999 V2000
   23.3644   -6.5407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -7.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183   -6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6620   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -5.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9475   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -6.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5185   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8041   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -7.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0896   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0896   -5.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3755   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9472   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2331   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0908   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6625   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9484   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2343   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  2   6   1  11  -1
M  END

HMDB0010390
     RDKit          3D
LysoPC(20:0/0:0)
 95 94  0  0  0  0  0  0  0  0999 V2000
   10.4652    0.1003   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.5815   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -0.0682   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611    0.4614   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.1523   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.6345   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -2.3606    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -2.3395    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -1.1723    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -0.3400    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    0.4001    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.2032    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2545    3.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.7674    2.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.1529    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.6575    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    1.2495    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.1213    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.6976   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.6365   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    1.9740   -2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.3353   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.7820   -2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.3862   -1.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1183   -1.8818   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.4965   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.4487   -0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897    1.4331   -0.8560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4745    2.6183    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    2.0284   -2.4212 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0025    0.4939   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0232    1.2787    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1887    0.4338    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920   -0.3252   -0.4553 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.2338   -0.1763   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085   -1.7335   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2910   -0.0218   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -0.9954   -3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213    0.4964   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    0.4925   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6838   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    0.2942   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -1.1515   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    0.1420   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    1.5603   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.2765   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.2672    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    0.2553   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -1.8898   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -2.0949   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -3.4931    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -2.1038    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.2062    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -2.8301    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -1.5776    3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -0.4841    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.4494    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.9510    3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.1553    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.1336    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.6711    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.9722    3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.8944    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.2923    4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.3986    3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -1.4216    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    0.3974    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0272    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.5157    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.0039    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.4033    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.8507    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.5043   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    2.9260    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.2587   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    3.4040   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.5298   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -1.6136   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.3103   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.1347    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -1.0955   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.0445   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    1.7496    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3387    2.0975   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    1.1295    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8931   -0.2192    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5726    0.1656    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5302    0.5469   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7125   -1.1483   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -2.0692    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6835   -2.3024   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4539   -1.8220    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -0.5406   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0219   -0.4465   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    1.0581   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  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
 34 35  1  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  6
 25 80  1  0
 26 81  1  0
 26 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
M  CHG  2  30  -1  34   1
M  END

LysoPC(20:0/0:0)
  Mrv1652311211917102D          

 37 36  0  0  0  0            999 V2000
   23.3644   -6.5407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -7.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183   -6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6620   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -5.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9475   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -6.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5185   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8041   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -7.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0896   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0896   -5.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3755   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6614   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9472   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2331   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0908   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6625   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9484   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2343   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  2   6   1  11  -1
M  END
> <DATABASE_ID>
MMDBc0060172

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1

> <INCHI_KEY>
UATOAILWGVYRQS-HHHXNRCGSA-N

> <FORMULA>
C28H58NO7P

> <MOLECULAR_WEIGHT>
551.7364

> <EXACT_MASS>
551.395089727

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.62199965941423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.9710171368615916

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.11999999999999

> <JCHEM_REFRACTIVITY>
160.67770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010390
     RDKit          3D
LysoPC(20:0/0:0)
 95 94  0  0  0  0  0  0  0  0999 V2000
   10.4652    0.1003   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.5815   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -0.0682   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611    0.4614   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.1523   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.6345   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -2.3606    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -2.3395    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -1.1723    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -0.3400    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    0.4001    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.2032    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2545    3.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.7674    2.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.1529    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.6575    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    1.2495    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.1213    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.6976   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.6365   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    1.9740   -2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.3353   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.7820   -2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.3862   -1.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1183   -1.8818   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.4965   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.4487   -0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897    1.4331   -0.8560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4745    2.6183    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    2.0284   -2.4212 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0025    0.4939   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0232    1.2787    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1887    0.4338    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920   -0.3252   -0.4553 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.2338   -0.1763   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085   -1.7335   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2910   -0.0218   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -0.9954   -3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213    0.4964   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    0.4925   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6838   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    0.2942   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -1.1515   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    0.1420   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    1.5603   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.2765   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.2672    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    0.2553   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -1.8898   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -2.0949   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -3.4931    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -2.1038    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.2062    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -2.8301    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -1.5776    3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -0.4841    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.4494    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.9510    3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.1553    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.1336    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.6711    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.9722    3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.8944    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.2923    4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.3986    3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -1.4216    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    0.3974    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0272    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.5157    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.0039    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.4033    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.8507    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.5043   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    2.9260    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.2587   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    3.4040   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.5298   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -1.6136   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.3103   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.1347    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -1.0955   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.0445   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    1.7496    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3387    2.0975   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    1.1295    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8931   -0.2192    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5726    0.1656    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5302    0.5469   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7125   -1.1483   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -2.0692    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6835   -2.3024   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4539   -1.8220    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -0.5406   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0219   -0.4465   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    1.0581   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  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
 34 35  1  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  6
 25 80  1  0
 26 81  1  0
 26 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
M  CHG  2  30  -1  34   1
M  END

HEADER    PROTEIN                                 21-NOV-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LysoPC(20:0/0:0)                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-19         0                                  
HETATM    1  P   UNK     0      43.614 -12.209   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      43.614 -13.749   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      45.154 -12.209   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      46.487 -11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.821 -12.209   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      49.155 -11.439   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0      50.488 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.925 -12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.385 -10.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      42.302 -12.187   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      43.614 -10.669   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0      40.969 -11.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.635 -12.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.301 -11.417   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      36.968 -12.187   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.635 -13.727   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      35.634 -11.417   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      35.634  -9.977   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.301 -12.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.968 -11.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.635 -12.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.302 -11.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.969 -12.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.636 -11.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.303 -12.188   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.970 -11.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.637 -12.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.304 -11.417   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.971 -12.188   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.638 -11.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.305 -12.188   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.972 -11.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.639 -12.188   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.306 -11.417   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.972 -12.188   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.639 -11.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.306 -12.188   0.000  0.00  0.00           C+0
CONECT    1    2    3   10   11                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1   12                                                       
CONECT   11    1                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16   13                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0010390
HETATM    1  C1  UNL     1      10.465   0.100  -3.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.037   0.581  -3.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.359  -0.068  -1.890  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.961   0.461  -1.825  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.263  -0.152  -0.601  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.179  -1.634  -0.675  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.522  -2.361   0.429  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.087  -2.339   1.775  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.269  -1.172   2.620  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.148  -0.340   3.079  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.315   0.400   2.121  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.212   1.203   2.829  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.327   0.254   3.569  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.678  -0.767   2.671  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.815  -0.153   1.588  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.266   0.657   2.204  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.135   1.249   1.090  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.364   2.121   0.165  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.242   2.698  -0.885  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.847   1.637  -1.732  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.719   1.974  -2.598  1.00  0.00           O  
HETATM   22  O2  UNL     1      -1.526   0.335  -1.640  1.00  0.00           O  
HETATM   23  C21 UNL     1      -1.977  -0.782  -2.285  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.248  -1.386  -1.875  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.118  -1.882  -0.540  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.439  -0.497  -1.850  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.310   0.449  -0.841  1.00  0.00           O  
HETATM   28  P1  UNL     1      -5.690   1.433  -0.856  1.00  0.00           P  
HETATM   29  O5  UNL     1      -5.475   2.618   0.062  1.00  0.00           O  
HETATM   30  O6  UNL     1      -5.956   2.028  -2.421  1.00  0.00           O1-
HETATM   31  O7  UNL     1      -7.003   0.494  -0.371  1.00  0.00           O  
HETATM   32  C24 UNL     1      -8.023   1.279   0.168  1.00  0.00           C  
HETATM   33  C25 UNL     1      -9.189   0.434   0.596  1.00  0.00           C  
HETATM   34  N1  UNL     1      -9.792  -0.325  -0.455  1.00  0.00           N1+
HETATM   35  C26 UNL     1     -11.234  -0.176  -0.488  1.00  0.00           C  
HETATM   36  C27 UNL     1      -9.508  -1.734  -0.213  1.00  0.00           C  
HETATM   37  C28 UNL     1      -9.291  -0.022  -1.774  1.00  0.00           C  
HETATM   38  H1  UNL     1      10.478  -0.995  -3.182  1.00  0.00           H  
HETATM   39  H2  UNL     1      11.021   0.496  -2.366  1.00  0.00           H  
HETATM   40  H3  UNL     1      10.855   0.493  -4.200  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.999   1.684  -2.913  1.00  0.00           H  
HETATM   42  H5  UNL     1       8.498   0.294  -4.028  1.00  0.00           H  
HETATM   43  H6  UNL     1       8.447  -1.151  -2.075  1.00  0.00           H  
HETATM   44  H7  UNL     1       8.930   0.142  -0.970  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.032   1.560  -1.604  1.00  0.00           H  
HETATM   46  H9  UNL     1       6.387   0.276  -2.740  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.810   0.267   0.256  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.197   0.255  -0.595  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.584  -1.890  -1.619  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.187  -2.095  -0.930  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.458  -3.493   0.148  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.426  -2.104   0.379  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.600  -3.206   2.371  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.145  -2.830   1.649  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.726  -1.578   3.634  1.00  0.00           H  
HETATM   56  H19 UNL     1       7.116  -0.484   2.337  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.607   0.449   3.771  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.547  -0.951   3.813  1.00  0.00           H  
HETATM   59  H22 UNL     1       4.985   1.155   1.581  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.811  -0.134   1.328  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.596   1.671   2.032  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.662   1.972   3.489  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.552   0.894   4.077  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.804  -0.292   4.403  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.028  -1.399   3.321  1.00  0.00           H  
HETATM   66  H29 UNL     1       2.472  -1.422   2.270  1.00  0.00           H  
HETATM   67  H30 UNL     1       1.476   0.397   0.913  1.00  0.00           H  
HETATM   68  H31 UNL     1       0.323  -1.027   1.074  1.00  0.00           H  
HETATM   69  H32 UNL     1       0.118   1.516   2.796  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.934   0.004   2.791  1.00  0.00           H  
HETATM   71  H34 UNL     1      -1.613   0.403   0.598  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.910   1.851   1.666  1.00  0.00           H  
HETATM   73  H36 UNL     1       0.412   1.504  -0.346  1.00  0.00           H  
HETATM   74  H37 UNL     1       0.182   2.926   0.701  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.079   3.259  -0.418  1.00  0.00           H  
HETATM   76  H39 UNL     1      -0.639   3.404  -1.492  1.00  0.00           H  
HETATM   77  H40 UNL     1      -2.019  -0.530  -3.405  1.00  0.00           H  
HETATM   78  H41 UNL     1      -1.191  -1.614  -2.235  1.00  0.00           H  
HETATM   79  H42 UNL     1      -3.477  -2.310  -2.526  1.00  0.00           H  
HETATM   80  H43 UNL     1      -3.370  -1.135   0.054  1.00  0.00           H  
HETATM   81  H44 UNL     1      -5.390  -1.096  -1.681  1.00  0.00           H  
HETATM   82  H45 UNL     1      -4.579   0.044  -2.818  1.00  0.00           H  
HETATM   83  H46 UNL     1      -7.609   1.750   1.088  1.00  0.00           H  
HETATM   84  H47 UNL     1      -8.339   2.098  -0.495  1.00  0.00           H  
HETATM   85  H48 UNL     1      -9.959   1.130   0.994  1.00  0.00           H  
HETATM   86  H49 UNL     1      -8.893  -0.219   1.444  1.00  0.00           H  
HETATM   87  H50 UNL     1     -11.573   0.166   0.492  1.00  0.00           H  
HETATM   88  H51 UNL     1     -11.530   0.547  -1.289  1.00  0.00           H  
HETATM   89  H52 UNL     1     -11.712  -1.148  -0.754  1.00  0.00           H  
HETATM   90  H53 UNL     1     -10.212  -2.069   0.557  1.00  0.00           H  
HETATM   91  H54 UNL     1      -9.683  -2.302  -1.144  1.00  0.00           H  
HETATM   92  H55 UNL     1      -8.454  -1.822   0.131  1.00  0.00           H  
HETATM   93  H56 UNL     1      -8.326  -0.541  -2.000  1.00  0.00           H  
HETATM   94  H57 UNL     1     -10.022  -0.447  -2.504  1.00  0.00           H  
HETATM   95  H58 UNL     1      -9.242   1.058  -1.996  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   77   78
CONECT   24   25   26   79
CONECT   25   80
CONECT   26   27   81   82
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   31   32
CONECT   32   33   83   84
CONECT   33   34   85   86
CONECT   34   35   36   37
CONECT   35   87   88   89
CONECT   36   90   91   92
CONECT   37   93   94   95
END

HMDB0010390
     RDKit          3D
LysoPC(20:0/0:0)
 95 94  0  0  0  0  0  0  0  0999 V2000
   10.4652    0.1003   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.5815   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -0.0682   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611    0.4614   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.1523   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.6345   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -2.3606    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -2.3395    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -1.1723    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -0.3400    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    0.4001    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.2032    2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.2545    3.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.7674    2.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.1529    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.6575    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    1.2495    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.1213    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.6976   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.6365   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    1.9740   -2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.3353   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.7820   -2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -1.3862   -1.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1183   -1.8818   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.4965   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.4487   -0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897    1.4331   -0.8560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4745    2.6183    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    2.0284   -2.4212 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.0025    0.4939   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0232    1.2787    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1887    0.4338    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920   -0.3252   -0.4553 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.2338   -0.1763   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085   -1.7335   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2910   -0.0218   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -0.9954   -3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213    0.4964   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    0.4925   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6838   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    0.2942   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -1.1515   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297    0.1420   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    1.5603   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.2765   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.2672    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    0.2553   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -1.8898   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -2.0949   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -3.4931    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -2.1038    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.2062    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -2.8301    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -1.5776    3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -0.4841    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.4494    3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.9510    3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.1553    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.1336    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.6711    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.9722    3.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.8944    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.2923    4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.3986    3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -1.4216    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    0.3974    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0272    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.5157    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.0039    2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.4033    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.8507    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.5043   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    2.9260    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.2587   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    3.4040   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.5298   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -1.6136   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.3103   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.1347    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895   -1.0955   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.0445   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6090    1.7496    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3387    2.0975   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    1.1295    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8931   -0.2192    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5726    0.1656    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5302    0.5469   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7125   -1.1483   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -2.0692    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6835   -2.3024   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4539   -1.8220    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263   -0.5406   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0219   -0.4465   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    1.0581   -1.9960 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
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  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
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 11 60  1  0
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 15 67  1  0
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 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
M  CHG  2  30  -1  34   1
M  END

Synonyms

Value	Source
1-Arachidonyl-glycero-3-phosphocholine	ChEBI
1-Arachidoyl-GPC	ChEBI
1-Arachidoyl-GPC (20:0)	ChEBI
1-Arachidoyl-sn-glycero-3-phosphocholine	ChEBI
1-Eicosanoyl-sn-glycero-3-phosphocholine	ChEBI
GPC(20:0)	ChEBI
LPC(20:0)	ChEBI
LPC(20:0/0:0)	ChEBI
LysoPC(20:0)	ChEBI
Lysophosphatidylcholine(20:0)	ChEBI
Lysophosphatidylcholine(20:0/0:0)	ChEBI
PC(20:0/0:0)	ChEBI
LyPC(20:0)	HMDB
LyPC(20:0/0:0)	HMDB
1-Eicosanoyl-glycero-3-phosphocholine	HMDB
1-Arachidonylglycerophosphocholine	HMDB
1-Arachidoylglycerophosphocholine	HMDB
1-Eicosanoylglycerophosphocholine	HMDB
1-Arachidoyl-lysophosphatidylcholine	HMDB
GPC(20:0/0:0)	HMDB
LysoPC(20:0/0:0)	Lipid Annotator, ChEBI

Molecular Formula

C₂₈H₅₈NO₇P

Average Mass

551.7364

Monoisotopic Mass

551.395089727

IUPAC Name

(2-{[(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1

InChI Key

UATOAILWGVYRQS-HHHXNRCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-O-acyl-sn-glycero-3-phosphocholine (CHEBI:74968 )
Monoacylglycerophosphocholines (LMGP01050045 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.97	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	160.68 m³·mol⁻¹	ChemAxon
Polarizability	66.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-6950100000-06d3ed43366379563d29	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-024u-9321000000-c897fda3dccc3b4c1a47	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("LysoPC(20:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9153130000-247b552659455fd27670	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-8393000000-fb631ef039b30b81fd73	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-9140000000-818e76d2c9618556713b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ikc-0079170000-7fa48645a93bf7840816	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-0059200000-7c6d1e2cb33a39d192de	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fu-9188000000-1f3169c6008851108950	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0003090000-cb800c042f3f1333befe	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0019010000-9e5d22763b7f7c01b845	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-849ba1e3311607445182	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000190000-4450c101385c8c943794	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4k-0002990000-deeca5edf0e8bafef4a4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdj-0309400000-0d0533a84a7d5a25cb69	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0000090000-63ef7d8e8bd366cd086e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900060000-de48f49304dfde148efc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-0910040000-af489b27a544782de1ac	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-699d07ba03cb6d7cde4a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0000090000-0908960f781272972287	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-1609090000-58da6ab08369ebad5c79	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-6664005a2c7609746d0f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-0009070000-de33e154da9dc01a4208	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0039030000-7265d7fcc57d88e70f36	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0036256	PC(20:0/14:1(9Z))	Myristoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036310	PC(20:0/16:1(9Z))	Palmitoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036234	PC(20:0/18:3(6Z,9Z,12Z))	gamma-Linolenic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036190	PC(20:0/18:3(9Z,12Z,15Z))	alpha-Linolenic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036530	PC(20:0/18:4(6Z,9Z,12Z,15Z))	Stearidonic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036593	PC(20:0/20:2(11Z,14Z))	(11Z,14Z)-eicosadienoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036555	PC(20:0/20:3(5Z,8Z,11Z))	5,8,11-Eicosatrienoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036300	PC(20:0/20:3(8Z,11Z,14Z))	Dihomo-gamma-linolenic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036180	PC(20:0/20:4(5Z,8Z,11Z,14Z))	Arachidonic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036527	PC(20:0/20:4(8Z,11Z,14Z,17Z))	Cis-8,11,14,17-Eicosatetraenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036248	PC(20:0/20:5(5Z,8Z,11Z,14Z,17Z))	Eicosapentaenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036523	PC(20:0/22:1(13Z))	Erucic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036387	PC(20:0/22:2(13Z,16Z))	Docosadienoate (22:2n6)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036392	PC(20:0/22:4(7Z,10Z,13Z,16Z))	(7Z,10Z,13Z,16Z)-docosatetraenoate	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0010390

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027541

KNApSAcK ID

Not Available

Chemspider ID

21403128

KEGG Compound ID

C04230

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779473

PDB ID

Not Available

ChEBI ID

74968

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for LysoPC(20:0/0:0) (MMDBc0060172)

MOL for #<Metabolite:0x000055e8c5d3ba40>

3D MOL for #<Metabolite:0x000055e8c5d3ba40>

3D SDF for #<Metabolite:0x000055e8c5d3ba40>

3D-SDF for #<Metabolite:0x000055e8c5d3ba40>

PDB for #<Metabolite:0x000055e8c5d3ba40>

3D PDB for #<Metabolite:0x000055e8c5d3ba40>

SMILES for #<Metabolite:0x000055e8c5d3ba40>

INCHI for #<Metabolite:0x000055e8c5d3ba40>

Structure for #<Metabolite:0x000055e8c5d3ba40>

3D Structure for #<Metabolite:0x000055e8c5d3ba40>