
 CHEMBL3577166

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.7070    0.1069    1.7204 C   0  0  0  0  0
    2.2260    0.1674    1.7196 C   0  0  0  0  0
    2.7317    1.5641    1.3591 C   0  0  0  0  0
    4.2603    1.6153    1.3522 C   0  0  0  0  0
    4.7711    3.0152    1.0075 C   0  0  0  0  0
    6.2999    3.0579    0.9919 C   0  0  0  0  0
    6.8164    4.4557    0.6477 C   0  0  0  0  0
    8.3453    4.4898    0.6203 C   0  0  0  0  0
    8.8660    5.8801    0.2527 C   0  0  0  0  0
   10.3940    5.9064    0.2129 C   0  0  0  0  0
   10.9179    7.2798   -0.1943 C   0  0  0  0  0
   12.4243    7.2724   -0.2626 C   0  0  0  0  0
   13.1594    6.9201    0.6506 O   0  0  0  0  0
   12.8521    7.7372   -1.4692 O   0  0  0  0  0
   14.2699    7.7046   -1.6838 C   0  0  0  0  0
   14.9270    9.0763   -1.4903 C   0  0  0  0  0
   14.6557    9.6882   -0.1114 C   0  0  0  0  0
   15.2833   10.9639   -0.0264 O   0  0  0  0  0
   15.1518   11.7273    1.3766 P   0  0  0  0  0
   13.7773   11.7897    1.9535 O   0  0  0  0  0
   16.2250   10.9375    2.2663 O   0  0  0  0  0
   15.8921   13.1325    1.1567 O   0  0  0  0  0
   15.6035   14.2083    2.0529 C   0  0  0  0  0
   16.3697   13.9677    3.3538 C   0  0  0  0  0
   16.0163   15.5303    1.3670 C   0  0  0  0  0
   15.0555   15.7951    0.1992 C   0  0  0  0  0
   15.1324   15.3407   -0.9302 O   0  0  0  0  0
   14.0231   16.6066    0.5310 O   0  0  0  0  0
   16.0141   16.6969    2.2923 N   0  0  0  0  0
   16.3406    8.9393   -1.7060 O   0  0  0  0  0
    0.3681   -0.8992    1.9867 H   0  0  0  0  0
    0.3043    0.3504    0.7320 H   0  0  0  0  0
    0.2864    0.8103    2.4461 H   0  0  0  0  0
    2.6146   -0.5661    1.0036 H   0  0  0  0  0
    2.5975   -0.1183    2.7106 H   0  0  0  0  0
    2.3422    2.2933    2.0799 H   0  0  0  0  0
    2.3501    1.8503    0.3714 H   0  0  0  0  0
    4.6476    0.8931    0.6231 H   0  0  0  0  0
    4.6425    1.3177    2.3362 H   0  0  0  0  0
    4.3903    3.7366    1.7407 H   0  0  0  0  0
    4.3849    3.3166    0.0262 H   0  0  0  0  0
    6.6788    2.3359    0.2582 H   0  0  0  0  0
    6.6864    2.7550    1.9726 H   0  0  0  0  0
    6.4456    5.1776    1.3855 H   0  0  0  0  0
    6.4243    4.7615   -0.3299 H   0  0  0  0  0
    8.7150    3.7564   -0.1068 H   0  0  0  0  0
    8.7374    4.1974    1.6020 H   0  0  0  0  0
    8.5047    6.6145    0.9827 H   0  0  0  0  0
    8.4675    6.1732   -0.7262 H   0  0  0  0  0
   10.7605    5.1513   -0.4939 H   0  0  0  0  0
   10.7932    5.6326    1.1975 H   0  0  0  0  0
   10.6145    8.0533    0.5194 H   0  0  0  0  0
   10.5081    7.5573   -1.1726 H   0  0  0  0  0
   14.4299    7.3774   -2.7183 H   0  0  0  0  0
   14.7657    6.9424   -1.0689 H   0  0  0  0  0
   14.5574    9.7687   -2.2554 H   0  0  0  0  0
   15.0663    9.0483    0.6766 H   0  0  0  0  0
   13.5819    9.8208    0.0505 H   0  0  0  0  0
   17.1049   10.9793    1.8515 H   0  0  0  0  0
   14.5271   14.2264    2.2617 H   0  0  0  0  0
   17.4448   13.8807    3.1629 H   0  0  0  0  0
   16.0549   13.0293    3.8209 H   0  0  0  0  0
   16.2017   14.7646    4.0838 H   0  0  0  0  0
   17.0227   15.4441    0.9400 H   0  0  0  0  0
   13.4950   16.6558   -0.2946 H   0  0  0  0  0
   15.0340   16.9051    2.5098 H   0  0  0  0  0
   16.3317   17.5162    1.7722 H   0  0  0  0  0
   16.7227    8.5085   -0.9221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  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 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 30  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577166

>  <PubChem CID>
122177512

>  <Formula>
C19H38NO9P

>  <Molecular Weight>
455.485000

>  <IUPAC Name>
(2S,3S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxybutanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C19H38NO9P/c1-3-4-5-6-7-8-9-10-11-12-17(22)27-13-16(21)14-28-30(25,26)29-15(2)18(20)19(23)24/h15-16,18,21H,3-14,20H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+,18-/m0/s1

>  <InChI Key>
JWECPZKJJBLTTR-JZXOWHBKSA-N

