
 lysophosphatidic acid

 70 69  0  0  0  0  0  0  0  0999 V2000
   13.0882   -4.3745    1.4105 C   0  0  0  0  0
   11.9147   -3.4668    1.0786 C   0  0  0  0  0
   12.2423   -2.0020    1.3651 C   0  0  0  0  0
   11.0587   -1.0922    1.0327 C   0  0  0  0  0
   11.3996    0.3748    1.2936 C   0  0  0  0  0
   10.2284    1.2933    0.9406 C   0  0  0  0  0
   10.5985    2.7591    1.1660 C   0  0  0  0  0
    9.4665    3.6995    0.7496 C   0  0  0  0  0
    9.8890    5.1292    0.9282 C   0  0  0  0  0
   10.2205    5.9379   -0.0901 C   0  0  0  0  0
   10.7189    7.3421    0.0898 C   0  0  0  0  0
   12.2200    7.4148   -0.1977 C   0  0  0  0  0
   12.7596    8.8304    0.0008 C   0  0  0  0  0
   14.2727    8.8845   -0.2215 C   0  0  0  0  0
   14.8039   10.3025   -0.0185 C   0  0  0  0  0
   16.3190   10.3742   -0.2064 C   0  0  0  0  0
   16.8162   11.7997   -0.0061 C   0  0  0  0  0
   18.3113   11.8842   -0.1624 C   0  0  0  0  0
   19.1164   11.4595    0.6550 O   0  0  0  0  0
   18.6349   12.5310   -1.3153 O   0  0  0  0  0
   20.0353   12.7319   -1.5571 C   0  0  0  0  0
   20.4626   14.1671   -1.2269 C   0  0  0  0  0
   20.2153   14.5415    0.2403 C   0  0  0  0  0
   20.5650   15.9061    0.4457 O   0  0  0  0  0
   20.3268   16.4801    1.9166 P   0  0  0  0  0
   18.9791   16.2773    2.5144 O   0  0  0  0  0
   21.5646   15.9510    2.7684 O   0  0  0  0  0
   20.7025   18.0269    1.7932 O   0  0  0  0  0
   21.8485   14.3274   -1.5629 O   0  0  0  0  0
   12.8342   -5.4167    1.1936 H   0  0  0  0  0
   13.3522   -4.3024    2.4704 H   0  0  0  0  0
   13.9695   -4.1091    0.8178 H   0  0  0  0  0
   11.0427   -3.7757    1.6665 H   0  0  0  0  0
   11.6535   -3.5894    0.0210 H   0  0  0  0  0
   13.1159   -1.6998    0.7745 H   0  0  0  0  0
   12.5110   -1.8840    2.4220 H   0  0  0  0  0
   10.1900   -1.3814    1.6362 H   0  0  0  0  0
   10.7799   -1.2224   -0.0201 H   0  0  0  0  0
   12.2774    0.6564    0.6989 H   0  0  0  0  0
   11.6681    0.5098    2.3485 H   0  0  0  0  0
    9.3555    1.0343    1.5517 H   0  0  0  0  0
    9.9474    1.1420   -0.1086 H   0  0  0  0  0
   11.5028    2.9963    0.5902 H   0  0  0  0  0
   10.8445    2.9170    2.2239 H   0  0  0  0  0
    8.5734    3.5133    1.3574 H   0  0  0  0  0
    9.1865    3.5077   -0.2934 H   0  0  0  0  0
    9.9580    5.4911    1.9522 H   0  0  0  0  0
   10.1688    5.5688   -1.1126 H   0  0  0  0  0
   10.5176    7.6963    1.1081 H   0  0  0  0  0
   10.1691    8.0031   -0.5904 H   0  0  0  0  0
   12.4200    7.0874   -1.2260 H   0  0  0  0  0
   12.7558    6.7247    0.4669 H   0  0  0  0  0
   12.5276    9.1731    1.0167 H   0  0  0  0  0
   12.2584    9.5150   -0.6941 H   0  0  0  0  0
   14.5101    8.5424   -1.2360 H   0  0  0  0  0
   14.7715    8.2008    0.4762 H   0  0  0  0  0
   14.5451   10.6492    0.9896 H   0  0  0  0  0
   14.3136   10.9805   -0.7279 H   0  0  0  0  0
   16.5903   10.0251   -1.2103 H   0  0  0  0  0
   16.8155    9.7026    0.5048 H   0  0  0  0  0
   16.5661   12.1724    0.9942 H   0  0  0  0  0
   16.3344   12.4787   -0.7198 H   0  0  0  0  0
   20.2084   12.5423   -2.6230 H   0  0  0  0  0
   20.6636   12.0032   -1.0298 H   0  0  0  0  0
   19.9042   14.8660   -1.8607 H   0  0  0  0  0
   20.8297   13.9244    0.9043 H   0  0  0  0  0
   19.1606   14.4159    0.5012 H   0  0  0  0  0
   22.3783   16.4127    2.4988 H   0  0  0  0  0
   19.8970   18.5537    1.6352 H   0  0  0  0  0
   22.3814   14.0167   -0.8107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 23 67  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
 27 68  1  0  0  0
 28 69  1  0  0  0
 29 70  1  0  0  0
M  END

>  <Chemical Name>
lysophosphatidic acid

>  <PubChem CID>
5497152

>  <Formula>
C21H41O7P

>  <Molecular Weight>
436.526000

>  <IUPAC Name>
(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)O

>  <InChI Std. ID>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-

>  <InChI Key>
WRGQSWVCFNIUNZ-KTKRTIGZSA-N

