
 CHEMBL3577147

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.8226   -0.2125    0.8901 C   0  0  0  0  0
    2.3401   -0.1437    0.8356 C   0  0  0  0  0
    2.8336    1.2974    0.7070 C   0  0  0  0  0
    4.3605    1.3535    0.6419 C   0  0  0  0  0
    4.8654    2.7932    0.5355 C   0  0  0  0  0
    6.3922    2.8361    0.4562 C   0  0  0  0  0
    6.9079    4.2720    0.3529 C   0  0  0  0  0
    8.4336    4.3040    0.2529 C   0  0  0  0  0
    8.9557    5.7367    0.1371 C   0  0  0  0  0
   10.4791    5.7606    0.0173 C   0  0  0  0  0
   11.0058    7.1846   -0.1187 C   0  0  0  0  0
   12.5055    7.1730   -0.2642 C   0  0  0  0  0
   13.2788    6.7467    0.5826 O   0  0  0  0  0
   12.8794    7.7075   -1.4591 O   0  0  0  0  0
   14.2848    7.6725   -1.7454 C   0  0  0  0  0
   14.9743    9.0138   -1.4715 C   0  0  0  0  0
   14.8149    9.4960   -0.0253 C   0  0  0  0  0
   15.4249   10.7747    0.1101 O   0  0  0  0  0
   15.3546   11.4522    1.5597 P   0  0  0  0  0
   14.0536   11.3186    2.2779 O   0  0  0  0  0
   16.6068   10.7782    2.2957 O   0  0  0  0  0
   15.8774   12.9502    1.3329 O   0  0  0  0  0
   15.7410   13.8507    2.4237 C   0  0  0  0  0
   16.0035   15.2822    1.9516 C   0  0  0  0  0
   14.8170   15.7451    1.0995 C   0  0  0  0  0
   14.6493   15.5429   -0.0908 O   0  0  0  0  0
   13.8777   16.4140    1.8099 O   0  0  0  0  0
   16.2022   16.1930    3.1106 N   0  0  0  0  0
   16.3667    8.8903   -1.8029 O   0  0  0  0  0
    0.4943   -1.2518    0.9907 H   0  0  0  0  0
    0.3785    0.1971   -0.0227 H   0  0  0  0  0
    0.4343    0.3508    1.7446 H   0  0  0  0  0
    2.6964   -0.7370   -0.0146 H   0  0  0  0  0
    2.7531   -0.5980    1.7438 H   0  0  0  0  0
    2.4791    1.8852    1.5625 H   0  0  0  0  0
    2.4101    1.7530   -0.1963 H   0  0  0  0  0
    4.7110    0.7767   -0.2227 H   0  0  0  0  0
    4.7839    0.8826    1.5374 H   0  0  0  0  0
    4.5253    3.3681    1.4054 H   0  0  0  0  0
    4.4372    3.2692   -0.3550 H   0  0  0  0  0
    6.7295    2.2616   -0.4152 H   0  0  0  0  0
    6.8201    2.3560    1.3447 H   0  0  0  0  0
    6.5841    4.8438    1.2309 H   0  0  0  0  0
    6.4716    4.7570   -0.5287 H   0  0  0  0  0
    8.7556    3.7249   -0.6212 H   0  0  0  0  0
    8.8705    3.8239    1.1370 H   0  0  0  0  0
    8.6465    6.3140    1.0169 H   0  0  0  0  0
    8.5103    6.2201   -0.7408 H   0  0  0  0  0
   10.7927    5.1697   -0.8525 H   0  0  0  0  0
   10.9264    5.2819    0.8975 H   0  0  0  0  0
   10.7552    7.7919    0.7580 H   0  0  0  0  0
   10.5542    7.6742   -0.9893 H   0  0  0  0  0
   14.3873    7.4322   -2.8105 H   0  0  0  0  0
   14.7952    6.8538   -1.2220 H   0  0  0  0  0
   14.5592    9.7780   -2.1390 H   0  0  0  0  0
   15.3043    8.8052    0.6692 H   0  0  0  0  0
   13.7574    9.5912    0.2371 H   0  0  0  0  0
   17.4211   10.9153    1.7796 H   0  0  0  0  0
   16.4717   13.5593    3.1867 H   0  0  0  0  0
   14.7375   13.7631    2.8558 H   0  0  0  0  0
   16.8987   15.3297    1.3218 H   0  0  0  0  0
   13.1800   16.6027    1.1462 H   0  0  0  0  0
   15.2926   16.2953    3.5728 H   0  0  0  0  0
   16.4005   17.1274    2.7492 H   0  0  0  0  0
   16.7994    8.3827   -1.0948 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  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  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 53  1  0  0  0
 15 54  1  0  0  0
 16 29  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  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 58  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577147

>  <PubChem CID>
52926276

>  <Formula>
C18H36NO9P

>  <Molecular Weight>
441.458000

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

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/t15-,16+/m1/s1

>  <InChI Key>
OBMNLLRGDUINGE-CVEARBPZSA-N

