
 CHEMBL3577169

 70 70  0  0  0  0  0  0  0  0999 V2000
    3.3940    3.1373    6.9050 C   0  0  0  0  0
    3.7752    3.6791    5.5372 C   0  0  0  0  0
    5.1875    3.2528    5.1360 C   0  0  0  0  0
    5.5663    3.8282    3.7715 C   0  0  0  0  0
    6.9479    3.3522    3.3200 C   0  0  0  0  0
    7.3223    3.9764    1.9779 C   0  0  0  0  0
    8.6518    3.4440    1.4488 C   0  0  0  0  0
    8.9548    4.0321    0.1830 O   0  0  0  0  0
    9.4858    5.2911    0.1559 C   0  0  0  0  0
    9.4299    5.9180   -1.0908 C   0  0  0  0  0
    9.9550    7.1994   -1.2714 C   0  0  0  0  0
   10.5559    7.8709   -0.2020 C   0  0  0  0  0
   10.6133    7.2403    1.0466 C   0  0  0  0  0
   10.0791    5.9594    1.2254 C   0  0  0  0  0
   11.2036    9.2168   -0.4082 C   0  0  0  0  0
   12.6105    9.0473   -0.9586 C   0  0  0  0  0
   13.3164   10.3715   -1.0271 C   0  0  0  0  0
   13.1513   11.1985   -1.9113 O   0  0  0  0  0
   14.1900   10.4959    0.0108 O   0  0  0  0  0
   15.0267   11.6621   -0.0016 C   0  0  0  0  0
   16.4368   11.3341   -0.5116 C   0  0  0  0  0
   16.4342   10.7255   -1.9199 C   0  0  0  0  0
   17.7550   10.3325   -2.2768 O   0  0  0  0  0
   17.8942    9.4466   -3.6062 P   0  0  0  0  0
   16.8636    8.3833   -3.7916 O   0  0  0  0  0
   17.9122   10.5711   -4.7460 O   0  0  0  0  0
   19.4177    8.9470   -3.6153 O   0  0  0  0  0
   19.7569    7.9738   -4.5955 C   0  0  0  0  0
   21.2170    7.5479   -4.4295 C   0  0  0  0  0
   21.3247    6.6127   -3.2210 C   0  0  0  0  0
   21.4178    6.9407   -2.0497 O   0  0  0  0  0
   21.2736    5.3008   -3.5520 O   0  0  0  0  0
   21.7122    6.8718   -5.6587 N   0  0  0  0  0
   17.2336   12.5264   -0.4787 O   0  0  0  0  0
    2.3734    3.4394    7.1603 H   0  0  0  0  0
    4.0657    3.5212    7.6793 H   0  0  0  0  0
    3.4389    2.0437    6.9210 H   0  0  0  0  0
    3.7047    4.7730    5.5511 H   0  0  0  0  0
    3.0544    3.3176    4.7944 H   0  0  0  0  0
    5.2457    2.1580    5.1057 H   0  0  0  0  0
    5.9062    3.5947    5.8906 H   0  0  0  0  0
    5.5517    4.9239    3.8210 H   0  0  0  0  0
    4.8187    3.5294    3.0265 H   0  0  0  0  0
    6.9496    2.2589    3.2354 H   0  0  0  0  0
    7.6993    3.6214    4.0721 H   0  0  0  0  0
    7.3646    5.0674    2.0785 H   0  0  0  0  0
    6.5400    3.7766    1.2346 H   0  0  0  0  0
    8.5530    2.3669    1.2687 H   0  0  0  0  0
    9.4719    3.5475    2.1666 H   0  0  0  0  0
    8.9736    5.4012   -1.9317 H   0  0  0  0  0
    9.9043    7.6593   -2.2558 H   0  0  0  0  0
   11.0904    7.7349    1.8902 H   0  0  0  0  0
   10.1630    5.5121    2.2089 H   0  0  0  0  0
   11.2238    9.7700    0.5396 H   0  0  0  0  0
   10.5928    9.8215   -1.0907 H   0  0  0  0  0
   12.6010    8.6175   -1.9678 H   0  0  0  0  0
   13.2008    8.3559   -0.3442 H   0  0  0  0  0
   15.0935   12.0238    1.0313 H   0  0  0  0  0
   14.5855   12.4906   -0.5694 H   0  0  0  0  0
   16.9106   10.6201    0.1722 H   0  0  0  0  0
   16.0844   11.4548   -2.6579 H   0  0  0  0  0
   15.7923    9.8414   -1.9509 H   0  0  0  0  0
   18.6209   11.2186   -4.5833 H   0  0  0  0  0
   19.6028    8.4277   -5.5813 H   0  0  0  0  0
   19.0849    7.1127   -4.5026 H   0  0  0  0  0
   21.8596    8.4136   -4.2348 H   0  0  0  0  0
   21.3198    4.8429   -2.6852 H   0  0  0  0  0
   21.2450    5.9604   -5.7104 H   0  0  0  0  0
   22.6954    6.6350   -5.5161 H   0  0  0  0  0
   16.9961   13.0714   -1.2484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 34  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577169

>  <PubChem CID>
122177515

>  <Formula>
C22H36NO10P

>  <Molecular Weight>
505.501000

>  <IUPAC Name>
(2S)-2-amino-3-[[(2R)-3-[3-(4-heptoxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCOC1=CC=C(C=C1)CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCOC1=CC=C(C=C1)CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C22H36NO10P/c1-2-3-4-5-6-13-30-19-10-7-17(8-11-19)9-12-21(25)31-14-18(24)15-32-34(28,29)33-16-20(23)22(26)27/h7-8,10-11,18,20,24H,2-6,9,12-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,20+/m1/s1

>  <InChI Key>
QGNSHRQSKZGWBU-QUCCMNQESA-N

