NP-MRD: Showing NP-Card for 2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid (NP0294892)

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Record Information

Version

2.0

Created at

2022-09-10 03:38:06 UTC

Updated at

2022-09-10 03:38:06 UTC

NP-MRD ID

NP0294892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

Description

2-[2,3-Bis[[(E)-nonadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. 2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid is found in Mucuna pruriens and Zea mays. Based on a literature review very few articles have been published on 2-[2,3-bis[[(E)-nonadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205382D          

 56 55  0  0  0  0            999 V2000
    2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4572    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   11.3802    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1237   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  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  2  0  0  0  0
 19 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  2  0  0  0  0
 26 28  1  0  0  0  0
 26 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
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  1  32   1
M  END

     RDKit          3D

145144  0  0  0  0  0  0  0  0999 V2000
   -6.0922    8.9997    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    8.4076    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    8.3782    3.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    7.9861    4.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    6.7489    4.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    6.1654    3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    5.7719    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    4.7876    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    4.5033    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    3.9518   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    4.5172   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    3.9133   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    4.8518   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    4.2388   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    5.2066   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    4.6675   -4.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    3.4488   -4.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    3.4692   -3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    3.6592   -2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    3.6222   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    3.9126   -1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    4.1135    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    3.0262    1.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0143    1.7868    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    1.1944   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -0.1685   -0.2273 P   0  0  1  0  0  5  0  0  0  0  0  0
    6.4733   -0.4249   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.1566    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -1.5193    0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -2.4608    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -3.6638    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -3.3443    2.4763 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0821   -4.0612    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.9532    2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -3.8370    3.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    2.6453    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.7649    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    3.2305    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    2.4137    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.6405    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.3124    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -0.3475   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.7070   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -2.1975   -2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -3.5610   -2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -4.5761   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -5.6203   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -6.6267   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -6.7267   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -7.7598    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -8.0925    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -7.0813    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -5.8523    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -6.1248   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653   -4.8056   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -3.9934   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    8.1860    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    9.8355    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    9.2621    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    9.0158    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    7.3914    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    9.4505    4.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    7.8364    4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    8.8511    4.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    8.2462    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    6.8621    5.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    5.9039    4.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    5.2284    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    6.8443    2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    5.2117    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    6.6085    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    5.1183    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    3.8108    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    5.4488    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    3.8225    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    3.0133    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    5.4711   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    2.9275   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    3.7771   -3.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    5.8239   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    5.0196   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    3.2425   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    4.1798   -4.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    5.6652   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    6.0973   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    4.5985   -5.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    5.4960   -5.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    3.1940   -5.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.5561   -4.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    2.5538   -3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    4.2981   -3.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    5.1063    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    4.2823    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    3.3818    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    2.1443    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    1.0425    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192   -0.0438    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -2.0361    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -2.8203    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -4.3643    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -4.1994    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -4.3272    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -3.4203    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -4.9832    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.5676    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.3307    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -1.8042    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56143  1  0
 56144  1  0
 56145  1  0
M  CHG  1  32   1
M  END


  Mrv1652309102205382D          

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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
NP0294892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22-25,44H,6-21,26-43H2,1-5H3/p+1/b24-22+,25-23+

> <INCHI_KEY>
HJYITXYOCDILBF-BQASJOSNSA-O

> <FORMULA>
C46H89NO8P

> <MOLECULAR_WEIGHT>
815.19

> <EXACT_MASS>
814.632032248

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
102.26776994343717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,3-bis[(9E)-nonadec-9-enoyloxy]propoxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <JCHEM_LOGP>
10.057365055861585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
246.826

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(9E)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.786  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.120  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.453  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.787  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.789  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      30.126  12.773   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.793  14.313   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      34.127  15.083   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      34.127  16.623   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      32.587  16.623   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      35.667  16.623   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      34.127  18.163   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      35.460  18.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.460  20.473   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      36.794  21.243   0.000  0.00  0.00           N+1
HETATM   33  C   UNK     0      37.564  19.909   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.024  22.577   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.128  22.013   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.127  12.003   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      35.460  14.313   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      51.465  12.773   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      52.798  12.003   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      54.132  12.773   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.466  12.003   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.799  12.773   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      58.133  12.003   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      59.467  12.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₈₉NO₈P

Average Mass

815.1900 Da

Monoisotopic Mass

814.63203 Da

IUPAC Name

{2,3-bis[(9E)-nonadec-9-enoyloxy]propoxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

Traditional Name

2,3-bis[(9E)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C\CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCCC

InChI Identifier

InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22-25,44H,6-21,26-43H2,1-5H3/p+1/b24-22+,25-23+

InChI Key

HJYITXYOCDILBF-BQASJOSNSA-O

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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Mucuna pruriens	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Choline
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	10.06	ChemAxon
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	246.83 m³·mol⁻¹	ChemAxon
Polarizability	102.27 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5254027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6850739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid (NP0294892)

MOL for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

3D MOL for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

3D SDF for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

3D-SDF for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

PDB for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

3D PDB for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

SMILES for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

INCHI for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

Structure for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)

3D Structure for NP0294892 (2,3-bis[(9e)-nonadec-9-enoyloxy]propoxy(2-(trimethylammonio)ethoxy)phosphinic acid)