
 2-Methyloctadecyl paf

 98 97  0  0  0  0  0  0  0  0999 V2000
    1.4878   -1.0335   -0.4916 C   0  0  0  0  0
    2.9673   -0.8337   -0.2058 C   0  0  0  0  0
    3.3998    0.6113   -0.4560 C   0  0  0  0  0
    4.8924    0.7955   -0.1785 C   0  0  0  0  0
    5.3287    2.2454   -0.3918 C   0  0  0  0  0
    6.8275    2.4123   -0.1372 C   0  0  0  0  0
    7.2701    3.8620   -0.3378 C   0  0  0  0  0
    8.7751    4.0177   -0.1143 C   0  0  0  0  0
    9.2176    5.4678   -0.3089 C   0  0  0  0  0
   10.7251    5.6187   -0.1055 C   0  0  0  0  0
   11.1673    7.0718   -0.2835 C   0  0  0  0  0
   12.6735    7.2177   -0.0699 C   0  0  0  0  0
   13.1208    8.6735   -0.2066 C   0  0  0  0  0
   14.6195    8.8086    0.0603 C   0  0  0  0  0
   15.0799   10.2659   -0.0159 C   0  0  0  0  0
   16.5618   10.3802    0.3500 C   0  0  0  0  0
   17.1436   11.7987    0.2097 C   0  0  0  0  0
   16.4200   12.8180    1.0965 C   0  0  0  0  0
   18.6423   11.7585    0.5500 C   0  0  0  0  0
   19.2313   13.0314    0.2926 O   0  0  0  0  0
   20.6023   13.0664    0.6999 C   0  0  0  0  0
   21.1978   14.4542    0.4288 C   0  0  0  0  0
   20.6610   15.5231    1.3860 C   0  0  0  0  0
   21.1363   16.7987    0.9669 O   0  0  0  0  0
   20.3422   18.0565    1.5955 P   0  0  0  0  0
   18.9661   18.1556    0.9951 O   0  0  0  0  0
   20.5714   18.1246    3.0818 O   0  0  0  0  0
   21.2089   19.2705    0.9427 O   0  0  0  0  0
   20.7543   20.5294    1.3990 C   0  0  0  0  0
   21.4561   21.6214    0.6134 C   0  0  0  0  0
   21.0794   23.0580    1.0625 N   0  0  0  0  0
   19.5856   23.2977    0.8815 C   0  0  0  0  0
   21.4631   23.2784    2.5198 C   0  0  0  0  0
   21.8498   24.0365    0.1907 C   0  0  0  0  0
   22.6517   14.4378    0.4034 O   0  0  0  0  0
   23.3285   14.0288    1.5061 C   0  0  0  0  0
   22.8399   13.5219    2.5048 O   0  0  0  0  0
   24.8004   14.2149    1.2975 C   0  0  0  0  0
    1.2011   -2.0707   -0.2921 H   0  0  0  0  0
    1.2576   -0.8129   -1.5386 H   0  0  0  0  0
    0.8744   -0.3838    0.1404 H   0  0  0  0  0
    3.5507   -1.5123   -0.8391 H   0  0  0  0  0
    3.1719   -1.1066    0.8361 H   0  0  0  0  0
    2.8187    1.2851    0.1854 H   0  0  0  0  0
    3.1822    0.8868   -1.4953 H   0  0  0  0  0
    5.4703    0.1369   -0.8381 H   0  0  0  0  0
    5.1142    0.4951    0.8528 H   0  0  0  0  0
    4.7649    2.9023    0.2817 H   0  0  0  0  0
    5.0936    2.5546   -1.4176 H   0  0  0  0  0
    7.3892    1.7595   -0.8165 H   0  0  0  0  0
    7.0650    2.0951    0.8856 H   0  0  0  0  0
    6.7252    4.5122    0.3575 H   0  0  0  0  0
    7.0149    4.1880   -1.3534 H   0  0  0  0  0
    9.3187    3.3700   -0.8129 H   0  0  0  0  0
    9.0328    3.6874    0.8996 H   0  0  0  0  0
    8.6843    6.1125    0.4001 H   0  0  0  0  0
    8.9483    5.8035   -1.3177 H   0  0  0  0  0
   11.2589    4.9815   -0.8212 H   0  0  0  0  0
   10.9963    5.2729    0.8996 H   0  0  0  0  0
   10.6309    7.7080    0.4309 H   0  0  0  0  0
   10.9022    7.4188   -1.2895 H   0  0  0  0  0
   13.2108    6.5980   -0.7982 H   0  0  0  0  0
   12.9381    6.8457    0.9275 H   0  0  0  0  0
   12.5634    9.2967    0.5034 H   0  0  0  0  0
   12.8884    9.0411   -1.2133 H   0  0  0  0  0
   15.1785    8.2078   -0.6676 H   0  0  0  0  0
   14.8493    8.4058    1.0545 H   0  0  0  0  0
   14.4752   10.8667    0.6722 H   0  0  0  0  0
   14.9133   10.6552   -1.0272 H   0  0  0  0  0
   17.1347    9.7012   -0.2950 H   0  0  0  0  0
   16.7048   10.0269    1.3795 H   0  0  0  0  0
   17.0340   12.1325   -0.8303 H   0  0  0  0  0
   16.4379   12.5099    2.1473 H   0  0  0  0  0
   15.3753   12.9373    0.7935 H   0  0  0  0  0
   16.8854   13.8067    1.0267 H   0  0  0  0  0
   19.1481   11.0085   -0.0695 H   0  0  0  0  0
   18.7814   11.4914    1.6048 H   0  0  0  0  0
   21.1639   12.3070    0.1425 H   0  0  0  0  0
   20.6592   12.8160    1.7646 H   0  0  0  0  0
   20.9108   14.7550   -0.5866 H   0  0  0  0  0
   21.0049   15.3563    2.4110 H   0  0  0  0  0
   19.5657   15.5193    1.3807 H   0  0  0  0  0
   20.9771   20.6083    2.4656 H   0  0  0  0  0
   19.6719   20.5953    1.2571 H   0  0  0  0  0
   21.2165   21.5425   -0.4544 H   0  0  0  0  0
   22.5446   21.5278    0.7113 H   0  0  0  0  0
   19.3198   23.0662   -0.1537 H   0  0  0  0  0
   19.3798   24.3497    1.1017 H   0  0  0  0  0
   19.0320   22.6650    1.5792 H   0  0  0  0  0
   22.5172   23.0152    2.6445 H   0  0  0  0  0
   20.8273   22.6601    3.1578 H   0  0  0  0  0
   21.3031   24.3337    2.7601 H   0  0  0  0  0
   22.9205   23.8587    0.3292 H   0  0  0  0  0
   21.5925   25.0547    0.4989 H   0  0  0  0  0
   21.5649   23.8738   -0.8530 H   0  0  0  0  0
   24.9977   15.2058    0.8817 H   0  0  0  0  0
   25.1778   13.4378    0.6292 H   0  0  0  0  0
   25.3128   14.1456    2.2606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  8 55  1  0  0  0
  9 10  1  0  0  0
  9 56  1  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
 10 58  1  0  0  0
 10 59  1  0  0  0
 11 12  1  0  0  0
 11 60  1  0  0  0
 11 61  1  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 12 63  1  0  0  0
 13 14  1  0  0  0
 13 64  1  0  0  0
 13 65  1  0  0  0
 14 15  1  0  0  0
 14 66  1  0  0  0
 14 67  1  0  0  0
 15 16  1  0  0  0
 15 68  1  0  0  0
 15 69  1  0  0  0
 16 17  1  0  0  0
 16 70  1  0  0  0
 16 71  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 72  1  0  0  0
 18 73  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 20  1  0  0  0
 19 76  1  0  0  0
 19 77  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 78  1  0  0  0
 21 79  1  0  0  0
 22 35  1  0  0  0
 22 23  1  0  0  0
 22 80  1  0  0  0
 23 24  1  0  0  0
 23 81  1  0  0  0
 23 82  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 83  1  0  0  0
 29 84  1  0  0  0
 30 31  1  0  0  0
 30 85  1  0  0  0
 30 86  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 87  1  0  0  0
 32 88  1  0  0  0
 32 89  1  0  0  0
 33 90  1  0  0  0
 33 91  1  0  0  0
 33 92  1  0  0  0
 34 93  1  0  0  0
 34 94  1  0  0  0
 34 95  1  0  0  0
 35 36  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 96  1  0  0  0
 38 97  1  0  0  0
 38 98  1  0  0  0
M  CHG  2  27  -1  31   1
M  END

>  <Chemical Name>
2-Methyloctadecyl paf

>  <PubChem CID>
132181

>  <Formula>
C29H60NO7P

>  <Molecular Weight>
565.773000

>  <IUPAC Name>
[2-acetyloxy-3-(2-methyloctadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCC(C)COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCC(C)COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

>  <InChI Std. ID>
InChI=1S/C29H60NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(2)24-34-25-29(37-28(3)31)26-36-38(32,33)35-23-22-30(4,5)6/h27,29H,7-26H2,1-6H3

>  <InChI Key>
CIVAIADZNGBFHP-UHFFFAOYSA-N

