
 CHEMBL3577139

 84 83  0  0  0  0  0  0  0  0999 V2000
   11.2635   -3.9211    3.1478 C   0  0  0  0  0
   10.2663   -2.9377    2.5565 C   0  0  0  0  0
   10.7307   -1.4927    2.7357 C   0  0  0  0  0
    9.7232   -0.5080    2.1399 C   0  0  0  0  0
   10.1998    0.9366    2.2946 C   0  0  0  0  0
    9.2044    1.9207    1.6776 C   0  0  0  0  0
    9.7038    3.3606    1.8018 C   0  0  0  0  0
    8.7444    4.3469    1.1335 C   0  0  0  0  0
    9.2799    5.7475    1.2204 C   0  0  0  0  0
    9.7791    6.4168    0.1699 C   0  0  0  0  0
   10.3638    7.7973    0.2535 C   0  0  0  0  0
   11.8840    7.7433    0.0949 C   0  0  0  0  0
   12.5039    9.1410    0.1002 C   0  0  0  0  0
   14.0285    9.0616    0.0053 C   0  0  0  0  0
   14.6595   10.4511   -0.0822 C   0  0  0  0  0
   16.1844   10.3602   -0.1471 C   0  0  0  0  0
   16.8171   11.7365   -0.3251 C   0  0  0  0  0
   18.3202   11.6301   -0.4081 C   0  0  0  0  0
   19.0151   10.9876    0.3659 O   0  0  0  0  0
   18.7892   12.3868   -1.4377 O   0  0  0  0  0
   20.2110   12.3739   -1.6505 C   0  0  0  0  0
   20.8383   13.7245   -1.2773 C   0  0  0  0  0
   20.7577   13.9691    0.2373 C   0  0  0  0  0
   21.0323   15.3375    0.5233 O   0  0  0  0  0
   20.7380   15.8332    2.0191 P   0  0  0  0  0
   19.4091   15.4503    2.5786 O   0  0  0  0  0
   22.0030   15.2627    2.8160 O   0  0  0  0  0
   21.0511   17.4056    1.9852 O   0  0  0  0  0
   20.6936   18.1523    3.1412 C   0  0  0  0  0
   20.8175   19.6499    2.8533 C   0  0  0  0  0
   19.6527   20.0763    1.9541 C   0  0  0  0  0
   19.5909   19.9667    0.7405 O   0  0  0  0  0
   18.6038   20.5876    2.6403 O   0  0  0  0  0
   20.8172   20.4335    4.1173 N   0  0  0  0  0
   22.2042   13.6818   -1.7307 O   0  0  0  0  0
   22.7942   14.9635   -1.9005 C   0  0  0  0  0
   10.9135   -4.9480    3.0038 H   0  0  0  0  0
   11.3906   -3.7526    4.2219 H   0  0  0  0  0
   12.2420   -3.8251    2.6664 H   0  0  0  0  0
    9.2922   -3.0787    3.0389 H   0  0  0  0  0
   10.1352   -3.1566    1.4903 H   0  0  0  0  0
   11.7061   -1.3586    2.2522 H   0  0  0  0  0
   10.8670   -1.2786    3.8027 H   0  0  0  0  0
    8.7521   -0.6300    2.6348 H   0  0  0  0  0
    9.5753   -0.7333    1.0767 H   0  0  0  0  0
   11.1774    1.0526    1.8107 H   0  0  0  0  0
   10.3363    1.1687    3.3578 H   0  0  0  0  0
    8.2314    1.8237    2.1740 H   0  0  0  0  0
    9.0547    1.6742    0.6194 H   0  0  0  0  0
   10.6960    3.4418    1.3391 H   0  0  0  0  0
    9.8242    3.6175    2.8620 H   0  0  0  0  0
    7.7638    4.3120    1.6225 H   0  0  0  0  0
    8.5863    4.0594    0.0868 H   0  0  0  0  0
    9.2732    6.2111    2.2049 H   0  0  0  0  0
    9.7964    5.9448   -0.8108 H   0  0  0  0  0
   10.1068    8.2722    1.2080 H   0  0  0  0  0
    9.9208    8.4137   -0.5376 H   0  0  0  0  0
   12.1436    7.2356   -0.8431 H   0  0  0  0  0
   12.3164    7.1479    0.9094 H   0  0  0  0  0
   12.2207    9.6706    1.0178 H   0  0  0  0  0
   12.1086    9.7190   -0.7438 H   0  0  0  0  0
   14.3122    8.4771   -0.8785 H   0  0  0  0  0
   14.4218    8.5319    0.8817 H   0  0  0  0  0
   14.3641   11.0491    0.7884 H   0  0  0  0  0
   14.2817   10.9671   -0.9732 H   0  0  0  0  0
   16.4847    9.7109   -0.9792 H   0  0  0  0  0
   16.5633    9.8900    0.7689 H   0  0  0  0  0
   16.5699   12.4018    0.5090 H   0  0  0  0  0
   16.4339   12.1971   -1.2434 H   0  0  0  0  0
   20.3677   12.1874   -2.7197 H   0  0  0  0  0
   20.7158   11.5488   -1.1329 H   0  0  0  0  0
   20.3011   14.5215   -1.8077 H   0  0  0  0  0
   21.4910   13.3529    0.7680 H   0  0  0  0  0
   19.7566   13.7426    0.6124 H   0  0  0  0  0
   22.8375   15.5299    2.3921 H   0  0  0  0  0
   21.3762   17.8600    3.9471 H   0  0  0  0  0
   19.6715   17.8990    3.4453 H   0  0  0  0  0
   21.7459   19.8711    2.3151 H   0  0  0  0  0
   17.9390   20.7727    1.9426 H   0  0  0  0  0
   19.8691   20.3811    4.5046 H   0  0  0  0  0
   20.9297   21.4203    3.8792 H   0  0  0  0  0
   23.7454   14.8297   -2.4236 H   0  0  0  0  0
   23.0086   15.4255   -0.9343 H   0  0  0  0  0
   22.1575   15.6147   -2.5066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
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  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  2  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
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 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
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 30 34  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577139

>  <PubChem CID>
122177491

>  <Formula>
C25H48NO9P

>  <Molecular Weight>
537.631000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC

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

>  <InChI Std. ID>
InChI=1S/C25H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)33-19-22(32-2)20-34-36(30,31)35-21-23(26)25(28)29/h10-11,22-23H,3-9,12-21,26H2,1-2H3,(H,28,29)(H,30,31)/b11-10-/t22-,23+/m1/s1

>  <InChI Key>
MGUDEPTZDHRLSZ-MCNIBRDVSA-N

