MiMeDB: Showing metabocard for LysoPC(22:0/0:0) (MMDBc0060174)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 00:00:36 UTC

Update Date

2023-02-03 00:00:36 UTC

Metabolite ID

MMDBc0060174

Metabolite Identification

Common Name

LysoPC(22:0/0:0)

Description

LysoPC(22:0/0:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. LysoPC(22:0/0:0), in particular, consists of one docosanoyl 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


  Mrv0541 02241200542D          

 40 39  0  0  1  0            999 V2000
   22.6529   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9477   -3.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2425   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3581   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5373   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0632   -2.9809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4704   -3.6860    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.6561   -2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7684   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4736   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1788   -2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8840   -2.9809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.4768   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5366   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5891   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2491   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3926   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1071   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8215   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5360   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9649   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6795   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3939   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8229   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8229   -2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8645   -4.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2439   -4.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  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 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
 37  5  1  0  0  0  0
 37 38  2  0  0  0  0
  2 39  1  1  0  0  0
  2 40  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END

HMDB0010398
     RDKit          3D
LysoPC(22:0/0:0)
101100  0  0  0  0  0  0  0  0999 V2000
  -13.0694   -0.0271   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3109   -1.2938   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -1.5678    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929   -0.4160    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6068   -0.2416   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6074    0.8818   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    0.6031    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780    1.6937    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419    1.3973    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    0.0861    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.2109    2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.5083    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -1.6143    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.9673    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.4457    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.4123    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.2226   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.3503   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    2.6731   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.9372   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    2.1024   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.6811   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.2608    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    0.3805   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -0.8327   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -1.5478   -2.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4618   -0.8253   -3.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -2.0066   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -0.9627   -0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842   -1.4043    0.6317 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.9021   -0.2122    1.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   -2.6701    1.4637 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.3532   -1.7941    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -0.7528    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5990   -1.2356   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -0.3079    0.1225 N   0  0  0  0  0  4  0  0  0  0  0  0
   11.1532    1.0005    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335   -0.7975    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3436   -0.1087   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0415   -0.0166   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2204   -0.0163    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5288    0.8796   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8467   -1.2939   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0887   -2.1056   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9570   -1.7083    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7609   -2.4839    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7663   -0.6877    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9208    0.5227    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2994   -0.0123   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0473   -1.1618   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0433    0.8991   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1017    1.8705   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1323   -0.3811    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2050    0.5380    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    2.6987    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470    1.6463   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    1.2964    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    2.2265    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.0585    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.7568    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.6687    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -0.3138    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -2.3213    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -1.8885    3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -1.3403    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.7274    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.3624    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.5087    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.7505    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.5876    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.4582    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.3710    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    0.2011   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    2.0041   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.5447   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0864   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    3.4559   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.9283    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    4.0415   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.9007   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    2.4604   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    2.2467    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -0.6922   -3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.4569   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -2.4594   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    0.1417   -3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -2.5113   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -2.8072   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -0.6945    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.1610   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001   -1.5053   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8014   -2.2059    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996    1.7056    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208    0.9236    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351    1.3834   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6377   -1.8848    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3562   -0.4253    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6304   -0.3815    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6831    0.4241   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800    0.4605   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5682   -1.1307   -1.5480 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  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  6
 27 86  1  0
 28 87  1  0
 28 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
M  CHG  2  32  -1  36   1
M  END


  Mrv0541 02241200542D          

 40 39  0  0  1  0            999 V2000
   22.6529   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9477   -3.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2425   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3581   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8645   -4.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2439   -4.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 37  5  1  0  0  0  0
 37 38  2  0  0  0  0
  2 39  1  1  0  0  0
  2 40  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
MMDBc0060174

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
UIINDYGXBHJQHX-GDLZYMKVSA-N

> <FORMULA>
C30H62NO7P

> <MOLECULAR_WEIGHT>
579.7895

> <EXACT_MASS>
579.426389855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92444216597869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.860154466861591

> <ALOGPS_LOGS>
-6.90

> <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>
169.87970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010398
     RDKit          3D
LysoPC(22:0/0:0)
101100  0  0  0  0  0  0  0  0999 V2000
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 21 81  1  0
 21 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  6
 27 86  1  0
 28 87  1  0
 28 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
M  CHG  2  32  -1  36   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      42.285  -5.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.969  -6.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.653  -5.564   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.602  -6.324   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.336  -6.324   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      44.918  -5.564   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      45.678  -6.881   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      44.158  -4.248   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      46.234  -4.804   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      47.551  -5.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.867  -4.804   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      50.183  -5.564   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0      49.423  -6.881   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.402  -3.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.500  -6.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.995  -6.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.329  -5.554   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.663  -6.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.996  -5.554   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.330  -6.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.664  -5.554   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.997  -6.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.331  -5.554   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.665  -6.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.998  -5.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.332  -6.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.666  -5.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.000  -6.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.333  -5.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.667  -6.324   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.001  -5.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.334  -6.324   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.668  -5.554   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.002  -6.324   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.335  -5.554   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.669  -6.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.003  -5.554   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.003  -4.014   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      42.680  -7.517   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      39.655  -7.627   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   39   40                                             
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   37                                                       
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   17                                                            
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   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    5   38                                                  
CONECT   38   37                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0010398
HETATM    1  C1  UNL     1     -13.069  -0.027  -0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.311  -1.294  -0.830  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.365  -1.568   0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.393  -0.416   0.480  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.607  -0.242  -0.771  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.607   0.882  -0.725  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.622   0.603   0.397  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.578   1.694   0.482  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.642   1.397   1.616  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.955   0.086   1.405  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.964  -0.211   2.551  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.324  -1.508   2.219  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.453  -1.614   1.038  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.139  -0.967   1.123  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.920   0.446   1.358  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.499   1.412   0.386  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.046   1.223  -1.020  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.458   1.350  -1.152  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.974   2.673  -0.731  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.416   2.937  -0.852  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.380   2.102  -0.113  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.348   0.681  -0.496  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.374  -0.261   0.338  1.00  0.00           O  
HETATM   24  O2  UNL     1       3.287   0.381  -1.841  1.00  0.00           O  
HETATM   25  C23 UNL     1       3.275  -0.833  -2.468  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.540  -1.548  -2.560  1.00  0.00           C  
HETATM   27  O3  UNL     1       5.462  -0.825  -3.382  1.00  0.00           O  
HETATM   28  C25 UNL     1       5.272  -2.007  -1.362  1.00  0.00           C  
HETATM   29  O4  UNL     1       5.908  -0.963  -0.740  1.00  0.00           O  
HETATM   30  P1  UNL     1       6.784  -1.404   0.632  1.00  0.00           P  
HETATM   31  O5  UNL     1       6.902  -0.212   1.573  1.00  0.00           O  
HETATM   32  O6  UNL     1       6.037  -2.670   1.464  1.00  0.00           O1-
HETATM   33  O7  UNL     1       8.353  -1.794   0.142  1.00  0.00           O  
HETATM   34  C26 UNL     1       9.255  -0.753   0.423  1.00  0.00           C  
HETATM   35  C27 UNL     1      10.599  -1.236  -0.073  1.00  0.00           C  
HETATM   36  N1  UNL     1      11.664  -0.308   0.122  1.00  0.00           N1+
HETATM   37  C28 UNL     1      11.153   1.000   0.507  1.00  0.00           C  
HETATM   38  C29 UNL     1      12.634  -0.798   1.087  1.00  0.00           C  
HETATM   39  C30 UNL     1      12.344  -0.109  -1.158  1.00  0.00           C  
HETATM   40  H1  UNL     1     -14.042  -0.017  -1.030  1.00  0.00           H  
HETATM   41  H2  UNL     1     -13.220  -0.016   0.609  1.00  0.00           H  
HETATM   42  H3  UNL     1     -12.529   0.880  -0.767  1.00  0.00           H  
HETATM   43  H4  UNL     1     -11.847  -1.294  -1.818  1.00  0.00           H  
HETATM   44  H5  UNL     1     -13.089  -2.106  -0.834  1.00  0.00           H  
HETATM   45  H6  UNL     1     -11.957  -1.708   1.230  1.00  0.00           H  
HETATM   46  H7  UNL     1     -10.761  -2.484   0.134  1.00  0.00           H  
HETATM   47  H8  UNL     1      -9.766  -0.688   1.358  1.00  0.00           H  
HETATM   48  H9  UNL     1     -10.921   0.523   0.709  1.00  0.00           H  
HETATM   49  H10 UNL     1     -10.299  -0.012  -1.613  1.00  0.00           H  
HETATM   50  H11 UNL     1      -9.047  -1.162  -1.040  1.00  0.00           H  
HETATM   51  H12 UNL     1      -8.043   0.899  -1.666  1.00  0.00           H  
HETATM   52  H13 UNL     1      -9.102   1.871  -0.532  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.132  -0.381   0.206  1.00  0.00           H  
HETATM   54  H15 UNL     1      -8.205   0.538   1.335  1.00  0.00           H  
HETATM   55  H16 UNL     1      -7.042   2.699   0.555  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.947   1.646  -0.456  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.305   1.296   2.530  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.922   2.226   1.800  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.409   0.059   0.470  1.00  0.00           H  
HETATM   60  H21 UNL     1      -5.698  -0.757   1.477  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.365   0.669   2.648  1.00  0.00           H  
HETATM   62  H23 UNL     1      -4.540  -0.314   3.509  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.126  -2.321   2.100  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.785  -1.889   3.155  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.009  -1.340   0.085  1.00  0.00           H  
HETATM   66  H27 UNL     1      -2.230  -2.727   0.823  1.00  0.00           H  
HETATM   67  H28 UNL     1      -0.454  -1.362   0.274  1.00  0.00           H  
HETATM   68  H29 UNL     1      -0.609  -1.509   2.014  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.182   0.750   2.386  1.00  0.00           H  
HETATM   70  H31 UNL     1       0.231   0.588   1.385  1.00  0.00           H  
HETATM   71  H32 UNL     1      -1.246   2.458   0.729  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.589   1.371   0.410  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.307   0.201  -1.368  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.507   2.004  -1.656  1.00  0.00           H  
HETATM   75  H36 UNL     1       0.926   0.545  -0.519  1.00  0.00           H  
HETATM   76  H37 UNL     1       0.681   1.086  -2.200  1.00  0.00           H  
HETATM   77  H38 UNL     1       0.419   3.456  -1.337  1.00  0.00           H  
HETATM   78  H39 UNL     1       0.666   2.928   0.326  1.00  0.00           H  
HETATM   79  H40 UNL     1       2.584   4.042  -0.627  1.00  0.00           H  
HETATM   80  H41 UNL     1       2.672   2.901  -1.963  1.00  0.00           H  
HETATM   81  H42 UNL     1       4.418   2.460  -0.402  1.00  0.00           H  
HETATM   82  H43 UNL     1       3.361   2.247   0.989  1.00  0.00           H  
HETATM   83  H44 UNL     1       2.876  -0.692  -3.530  1.00  0.00           H  
HETATM   84  H45 UNL     1       2.482  -1.457  -1.942  1.00  0.00           H  
HETATM   85  H46 UNL     1       4.332  -2.459  -3.244  1.00  0.00           H  
HETATM   86  H47 UNL     1       5.307   0.142  -3.305  1.00  0.00           H  
HETATM   87  H48 UNL     1       4.639  -2.511  -0.603  1.00  0.00           H  
HETATM   88  H49 UNL     1       5.987  -2.807  -1.698  1.00  0.00           H  
HETATM   89  H50 UNL     1       9.288  -0.694   1.541  1.00  0.00           H  
HETATM   90  H51 UNL     1       8.925   0.161  -0.066  1.00  0.00           H  
HETATM   91  H52 UNL     1      10.500  -1.505  -1.129  1.00  0.00           H  
HETATM   92  H53 UNL     1      10.801  -2.206   0.468  1.00  0.00           H  
HETATM   93  H54 UNL     1      12.000   1.706   0.643  1.00  0.00           H  
HETATM   94  H55 UNL     1      10.521   0.924   1.410  1.00  0.00           H  
HETATM   95  H56 UNL     1      10.535   1.383  -0.323  1.00  0.00           H  
HETATM   96  H57 UNL     1      12.638  -1.885   1.021  1.00  0.00           H  
HETATM   97  H58 UNL     1      12.356  -0.425   2.092  1.00  0.00           H  
HETATM   98  H59 UNL     1      13.630  -0.381   0.761  1.00  0.00           H  
HETATM   99  H60 UNL     1      11.683   0.424  -1.865  1.00  0.00           H  
HETATM  100  H61 UNL     1      13.280   0.460  -0.979  1.00  0.00           H  
HETATM  101  H62 UNL     1      12.568  -1.131  -1.548  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   83   84
CONECT   26   27   28   85
CONECT   27   86
CONECT   28   29   87   88
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35   89   90
CONECT   35   36   91   92
CONECT   36   37   38   39
CONECT   37   93   94   95
CONECT   38   96   97   98
CONECT   39   99  100  101
END

HMDB0010398
     RDKit          3D
LysoPC(22:0/0:0)
101100  0  0  0  0  0  0  0  0999 V2000
  -13.0694   -0.0271   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3109   -1.2938   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -1.5678    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3929   -0.4160    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6068   -0.2416   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6074    0.8818   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    0.6031    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780    1.6937    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419    1.3973    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    0.0861    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.2109    2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.5083    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -1.6143    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.9673    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.4457    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.4123    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.2226   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.3503   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    2.6731   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.9372   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    2.1024   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.6811   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.2608    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    0.3805   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -0.8327   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -1.5478   -2.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4618   -0.8253   -3.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -2.0066   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
 39101  1  0
M  CHG  2  32  -1  36   1
M  END

Synonyms

Value	Source
1-Behenoyl-glycero-3-phosphocholine	HMDB
LPC(22:0)	HMDB
LPC(22:0/0:0)	HMDB
LyPC(22:0)	HMDB
LyPC(22:0/0:0)	HMDB
Lysophosphatidylcholine(22:0)	HMDB
Lysophosphatidylcholine(22:0/0:0)	HMDB
1-Docosanoyl-glycero-3-phosphocholine	HMDB
LysoPC(22:0)	HMDB
1-Behenoylglycerophosphocholine	HMDB
1-Docosanoylglycerophosphocholine	HMDB
LysoPC(22:0/0:0)	Lipid Annotator, HMDB

Molecular Formula

C₃₀H₆₂NO₇P

Average Mass

579.7895

Monoisotopic Mass

579.426389855

IUPAC Name

(2-{[(2R)-3-(docosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(docosanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3/t29-/m1/s1

InChI Key

UIINDYGXBHJQHX-GDLZYMKVSA-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

Monoacylglycerophosphocholines (LMGP01050053 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.0e-05 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.86	ChemAxon
logS	-6.9	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	30	ChemAxon
Refractivity	169.88 m³·mol⁻¹	ChemAxon
Polarizability	70.92 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 (1 TMS) - 70eV, Positive	splash10-00dr-9312001000-88fb676e3e254abe7f6c	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("LysoPC(22:0/0:0),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, Negative	splash10-004i-0001090000-d59b98122aa4a4e6b466	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-48dc5c18ca3a6d0e5434	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-af383e3929f35a492ded	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000019000-576196dc006844f36558	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-0001096000-40e023e123d88e17ee1a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbf-1701981000-02cb5df4c2e15bdf38f9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000019000-0f54a74b4432a7de7484	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p9-0009007000-328fa6ce7b82e0df17fd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0039003000-6b0960c07aa5b0c62b3d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-e0dd7649fdd0515076a2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0050-0001090000-c049d14271ed8990cac5	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufs-1609770000-5ea5df273787073786cc	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0000090000-686d66ad40efe1286e01	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900060000-da7e5125c47746d42f63	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gx0-0910040000-b6afc400cfb7a701123d	2021-09-25	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

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

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0010398

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027549

KNApSAcK ID

Not Available

Chemspider ID

24766533

KEGG Compound ID

C04230

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779479

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for LysoPC(22:0/0:0) (MMDBc0060174)

MOL for #<Metabolite:0x00007fdb3c00e000>

3D MOL for #<Metabolite:0x00007fdb3c00e000>

3D SDF for #<Metabolite:0x00007fdb3c00e000>

3D-SDF for #<Metabolite:0x00007fdb3c00e000>

PDB for #<Metabolite:0x00007fdb3c00e000>

3D PDB for #<Metabolite:0x00007fdb3c00e000>

SMILES for #<Metabolite:0x00007fdb3c00e000>

INCHI for #<Metabolite:0x00007fdb3c00e000>

Structure for #<Metabolite:0x00007fdb3c00e000>

3D Structure for #<Metabolite:0x00007fdb3c00e000>