
 CHEMBL3577149

 74 73  0  0  0  0  0  0  0  0999 V2000
    9.8093   -3.5476    1.7991 C   0  0  0  0  0
    8.7317   -2.5928    1.3112 C   0  0  0  0  0
    9.1313   -1.1352    1.5365 C   0  0  0  0  0
    8.0464   -0.1792    1.0381 C   0  0  0  0  0
    8.4584    1.2796    1.2382 C   0  0  0  0  0
    7.4023    2.2373    0.6843 C   0  0  0  0  0
    7.8314    3.6647    0.8636 C   0  0  0  0  0
    8.2513    4.4469   -0.1428 C   0  0  0  0  0
    8.7126    5.8636    0.0382 C   0  0  0  0  0
   10.2294    5.9655   -0.1312 C   0  0  0  0  0
   10.7125    7.4038    0.0517 C   0  0  0  0  0
   12.2344    7.4996   -0.0672 C   0  0  0  0  0
   12.7081    8.9399    0.1240 C   0  0  0  0  0
   14.2275    9.0550    0.0054 C   0  0  0  0  0
   14.6776   10.4941    0.2157 C   0  0  0  0  0
   16.1693   10.6257    0.0631 C   0  0  0  0  0
   16.9605   10.5990    0.9947 O   0  0  0  0  0
   16.4966   10.7822   -1.2497 O   0  0  0  0  0
   17.8875   11.0192   -1.5196 C   0  0  0  0  0
   18.1742   12.5094   -1.4076 C   0  0  0  0  0
   19.6204   12.8407   -1.7290 C   0  0  0  0  0
   19.7870   14.2438   -1.6090 O   0  0  0  0  0
   21.2273   14.8398   -1.9826 P   0  0  0  0  0
   22.4030   14.0226   -1.5657 O   0  0  0  0  0
   21.0861   15.0563   -3.5638 O   0  0  0  0  0
   21.1880   16.3482   -1.4428 O   0  0  0  0  0
   22.4188   17.0568   -1.4206 C   0  0  0  0  0
   22.2336   18.3946   -0.7014 C   0  0  0  0  0
   22.0839   18.1313    0.8003 C   0  0  0  0  0
   21.0547   17.8485    1.3929 O   0  0  0  0  0
   23.2541   18.2058    1.4763 O   0  0  0  0  0
   23.3841   19.3004   -0.9605 N   0  0  0  0  0
    9.5053   -4.5840    1.6222 H   0  0  0  0  0
    9.9866   -3.4237    2.8721 H   0  0  0  0  0
   10.7535   -3.3760    1.2724 H   0  0  0  0  0
    7.7944   -2.8078    1.8373 H   0  0  0  0  0
    8.5528   -2.7686    0.2440 H   0  0  0  0  0
   10.0723   -0.9283    1.0120 H   0  0  0  0  0
    9.3123   -0.9623    2.6043 H   0  0  0  0  0
    7.1089   -0.3729    1.5732 H   0  0  0  0  0
    7.8565   -0.3645   -0.0261 H   0  0  0  0  0
    9.4177    1.4593    0.7359 H   0  0  0  0  0
    8.6161    1.4738    2.3068 H   0  0  0  0  0
    6.4477    2.0890    1.2029 H   0  0  0  0  0
    7.2230    2.0194   -0.3756 H   0  0  0  0  0
    7.8074    4.0550    1.8791 H   0  0  0  0  0
    8.2866    4.0515   -1.1561 H   0  0  0  0  0
    8.4233    6.2410    1.0267 H   0  0  0  0  0
    8.2061    6.4948   -0.7015 H   0  0  0  0  0
   10.5202    5.6046   -1.1260 H   0  0  0  0  0
   10.7265    5.3174    0.6021 H   0  0  0  0  0
   10.3983    7.7750    1.0349 H   0  0  0  0  0
   10.2423    8.0470   -0.7021 H   0  0  0  0  0
   12.5518    7.1331   -1.0509 H   0  0  0  0  0
   12.7041    6.8552    0.6859 H   0  0  0  0  0
   12.3888    9.3026    1.1087 H   0  0  0  0  0
   12.2331    9.5838   -0.6264 H   0  0  0  0  0
   14.5512    8.7018   -0.9815 H   0  0  0  0  0
   14.7117    8.4054    0.7450 H   0  0  0  0  0
   14.4083   10.8452    1.2189 H   0  0  0  0  0
   14.1878   11.1746   -0.4911 H   0  0  0  0  0
   18.0762   10.6742   -2.5418 H   0  0  0  0  0
   18.5281   10.4258   -0.8565 H   0  0  0  0  0
   17.9266   12.8718   -0.4018 H   0  0  0  0  0
   17.5040   13.0690   -2.0731 H   0  0  0  0  0
   19.8721   12.5319   -2.7491 H   0  0  0  0  0
   20.2940   12.3368   -1.0278 H   0  0  0  0  0
   20.3029   15.5981   -3.7666 H   0  0  0  0  0
   22.7275   17.2206   -2.4595 H   0  0  0  0  0
   23.1846   16.4503   -0.9231 H   0  0  0  0  0
   21.3202   18.8977   -1.0390 H   0  0  0  0  0
   23.0029   17.9776    2.3969 H   0  0  0  0  0
   24.1909   18.9131   -0.4603 H   0  0  0  0  0
   23.2035   20.1867   -0.4863 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 16  1  0  0  0
 15 60  1  0  0  0
 15 61  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 66  1  0  0  0
 21 67  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 27 70  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 72  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577149

>  <PubChem CID>
122177497

>  <Formula>
C22H42NO8P

>  <Molecular Weight>
479.551000

>  <IUPAC Name>
(2S)-2-amino-3-[3-[(Z)-hexadec-9-enoyl]oxypropoxy-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCC=CCCCCCCCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCC/C=C\CCCCCCCC(=O)OCCCOP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C22H42NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)29-17-15-18-30-32(27,28)31-19-20(23)22(25)26/h7-8,20H,2-6,9-19,23H2,1H3,(H,25,26)(H,27,28)/b8-7-/t20-/m0/s1

>  <InChI Key>
CZDMDSMYEOVSIH-AQWUKCDYSA-N

