NP-MRD: Showing NP-Card for LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) (NP0136793)

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Record Information

Version

1.0

Created at

2022-05-12 15:23:46 UTC

Updated at

2022-05-12 15:23:47 UTC

NP-MRD ID

NP0136793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0)

Description

LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0), Also known as lysophosphatidylcholine(22:4/0:0) Or 1-adrenoyl-glycero-3-phosphocholine, 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. Thus, lysopc(22:4(7Z,10Z,13Z,16Z)/0:0) Is considered to be a glycerophosphocholine lipid molecule. LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) is found in Trypanosoma brucei. It was first documented in 2009 (PMID: 18953024). LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304202020532D          

 40 39  0  0  1  0            999 V2000
   25.3991   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6939   -8.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9887   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1043   -8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2836   -8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9388   -9.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8095   -8.5351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2166   -9.2403    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4023   -7.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5146   -8.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2198   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9249   -8.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6302   -8.5349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3354   -8.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2231   -9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373   -7.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5268   -9.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5678   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4257   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1402   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5691   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5691   -7.7047    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
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  1  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  5  1  0  0  0  0
 39 40  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

     RDKit          3D

 93 92  0  0  0  0  0  0  0  0999 V2000
   12.6374    1.2776    3.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211    0.0452    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2712    0.0304    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7873    0.0037    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -0.0254   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4605    1.1022   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527    1.9941   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014    2.0961   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    1.1694   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    0.3700   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    0.2754   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -1.0952   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -1.7686   -3.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -1.3395   -3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -2.3069   -2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -2.0538   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -0.6943   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.1554   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.0049    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.3393    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1109    0.0628    2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    0.7365    2.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    0.0161    2.7869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6211    0.9051    3.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8016   -0.5014    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975   -1.1289    1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413   -1.7237   -0.1411 P   0  0  1  0  0  5  0  0  0  0  0  0
   -7.4961   -1.1345   -1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -3.4057   -0.2041 O   0  0  0  0  0  1  0  0  0  0  0  0
  -10.0271   -1.2287   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9877   -0.2076   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3595    0.2750   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1170    0.8016   -0.7607 N   0  0  1  0  0  4  0  0  0  0  0  0
  -13.5410    0.5804   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8436    0.1672    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8981    2.2285   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610    0.9891    4.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    1.9462    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9146    1.8597    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7288   -0.8642    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1158    0.0278    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5574   -0.9133    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5953    0.8569    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577    0.7655    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5459   -0.9846    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686   -0.4903   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7828   -0.8920   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5400    1.2750   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986    2.7824   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    2.0501   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    3.1886   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7717    1.1386    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -0.3021   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    1.0429   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.4833   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -1.5332   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -2.7888   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -0.3040   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -1.5848   -4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -3.3549   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -2.8937   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.7748    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.0254   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.0856   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.8605    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -1.1116    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -2.0146    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.2658   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.7301    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.0358    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6343   -0.8513    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5152   -0.6162   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6832   -0.5260   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5756    0.6440    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0923   -0.8950    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8517    0.4400    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6014    2.7496   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8560    2.5038   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0992    2.4924    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  1
 30 31  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 36 38  1  0
 36 39  1  0
 26 77  1  1
 27 78  1  0
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 12 59  1  0
 11 57  1  0
 11 58  1  0
 10 56  1  0
  9 55  1  0
  8 53  1  0
  8 54  1  0
  7 52  1  0
  6 51  1  0
  5 49  1  0
  5 50  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 28 79  1  0
 28 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
M  CHG  2  32  -1  36   1
M  END


  Mrv1652304202020532D          

 40 39  0  0  1  0            999 V2000
   25.3991   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6939   -8.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9887   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1043   -8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2836   -8.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9388   -9.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8095   -8.5351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2166   -9.2403    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4023   -7.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5146   -8.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2198   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9249   -8.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6302   -8.5349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3354   -8.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2231   -9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373   -7.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5268   -9.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5678   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4257   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1402   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5691   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5691   -7.7047    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
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  1  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  5  1  0  0  0  0
 39 40  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
NP0136793

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H54NO7P/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/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1

> <INCHI_KEY>
ZOJBSSVHFSBHMP-JJJSWPRASA-N

> <FORMULA>
C30H54NO7P

> <MOLECULAR_WEIGHT>
571.726

> <EXACT_MASS>
571.363789599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.17351015294122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4124678401949207

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003370784481

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
174.34610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      47.412 -15.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      46.095 -16.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.779 -15.932   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      48.728 -16.692   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      43.463 -16.692   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      44.686 -17.977   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      50.044 -15.932   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      50.804 -17.249   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      49.284 -14.616   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      51.361 -15.172   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      52.677 -15.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.993 -15.172   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      55.310 -15.932   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      56.626 -16.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.550 -17.248   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      56.070 -14.616   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      47.650 -18.067   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      14.122 -16.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.455 -15.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.789 -16.692   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.123 -15.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.456 -16.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790 -15.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.124 -15.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.457 -16.692   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.791 -15.922   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.125 -15.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.458 -16.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.792 -15.922   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.126 -15.922   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.459 -16.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.793 -15.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.127 -15.922   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.461 -16.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.794 -15.922   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.128 -16.692   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.462 -15.922   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.795 -16.692   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.129 -15.922   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      42.129 -14.382   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   17                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   39                                                       
CONECT    6    2                                                            
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18   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   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-glycero-3-phosphocholine	ChEBI
1-Adrenoyl-glycero-3-phosphocholine	ChEBI
1-Adrenoyl-GPC	ChEBI
1-Adrenoyl-GPC (22:4)	ChEBI
1-Adrenoyl-sn-glycero-3-phosphocholine	ChEBI
GPC(22:4)	ChEBI
GPC(22:4/0:0)	ChEBI
LPC(22:4(7Z,10Z,13Z,16Z)/0:0)	ChEBI
LPC(22:4)	ChEBI
LPC(22:4/0:0)	ChEBI
LPC(22:4n6/0:0)	ChEBI
LPC(22:4W6/0:0)	ChEBI
LyPC(22:4)	ChEBI
LyPC(22:4/0:0)	ChEBI
LyPC(22:4n6/0:0)	ChEBI
LyPC(22:4W6/0:0)	ChEBI
LysoPC(22:4)	ChEBI
LysoPC(22:4/0:0)	ChEBI
LysoPC(22:4n6/0:0)	ChEBI
LysoPC(22:4W6/0:0)	ChEBI
Lysophosphatidylcholine(22:4)	ChEBI
Lysophosphatidylcholine(22:4/0:0)	ChEBI
Lysophosphatidylcholine(22:4n6/0:0)	ChEBI
Lysophosphatidylcholine(22:4W6/0:0)	ChEBI
PC(22:4(7Z,10Z,13Z,16Z)/0:0)	ChEBI
LysoPC(22:4(7Z,10Z,13Z,16Z))	HMDB
1-Adrenoylglycerophosphocholine	HMDB

Chemical Formula

C₃₀H₅₄NO₇P

Average Mass

571.7260 Da

Monoisotopic Mass

571.36379 Da

IUPAC Name

(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C30H54NO7P/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/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1

InChI Key

ZOJBSSVHFSBHMP-JJJSWPRASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

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 (LMGP01050124 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.03	ALOGPS
logP	2.41	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	26	ChemAxon
Refractivity	174.35 m³·mol⁻¹	ChemAxon
Polarizability	65.17 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

External Links

HMDB ID

HMDB0010401

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027552

KNApSAcK ID

Not Available

Chemspider ID

24766536

KEGG Compound ID

C04230

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52924039

PDB ID

Not Available

ChEBI ID

133657

Good Scents ID

Not Available

References

General References

Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed:18953024 ]

Showing NP-Card for LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) (NP0136793)

MOL for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

3D MOL for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

3D SDF for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

3D-SDF for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

PDB for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

3D PDB for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

SMILES for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

INCHI for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

Structure for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))

3D Structure for NP0136793 (LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0))