
 CHEMBL3577148

 59 58  0  0  0  0  0  0  0  0999 V2000
    2.9642    9.8981   -8.0368 C   0  0  0  0  0
    4.3887    9.6363   -7.5752 C   0  0  0  0  0
    4.4213    9.0050   -6.1835 C   0  0  0  0  0
    5.8586    8.7578   -5.7225 C   0  0  0  0  0
    5.8986    8.1089   -4.3382 C   0  0  0  0  0
    7.3391    7.8879   -3.8740 C   0  0  0  0  0
    7.3861    7.2329   -2.4932 C   0  0  0  0  0
    8.8265    7.0431   -2.0175 C   0  0  0  0  0
    8.8710    6.3872   -0.6440 C   0  0  0  0  0
   10.2915    6.2099   -0.1786 C   0  0  0  0  0
   10.9055    5.1529   -0.2214 O   0  0  0  0  0
   10.7839    7.3799    0.3150 O   0  0  0  0  0
   12.1401    7.3404    0.7824 C   0  0  0  0  0
   12.2247    7.2041    2.3076 C   0  0  0  0  0
   11.5057    5.9607    2.8443 C   0  0  0  0  0
   11.5618    5.9579    4.2663 O   0  0  0  0  0
   10.7625    4.7838    5.0082 P   0  0  0  0  0
    9.4145    4.4628    4.4545 O   0  0  0  0  0
   11.8200    3.5829    4.9509 O   0  0  0  0  0
   10.8020    5.1787    6.5615 O   0  0  0  0  0
    9.9935    4.4027    7.4363 C   0  0  0  0  0
   10.0283    4.9976    8.8452 C   0  0  0  0  0
    9.1906    6.2797    8.8609 C   0  0  0  0  0
    9.5597    7.3975    8.5404 O   0  0  0  0  0
    7.9097    6.0780    9.2504 O   0  0  0  0  0
    9.5097    4.0233    9.8429 N   0  0  0  0  0
   13.6077    7.1869    2.6938 O   0  0  0  0  0
    2.9661   10.3428   -9.0369 H   0  0  0  0  0
    2.4531   10.5891   -7.3589 H   0  0  0  0  0
    2.3881    8.9683   -8.0794 H   0  0  0  0  0
    4.9438   10.5816   -7.5688 H   0  0  0  0  0
    4.8839    8.9743   -8.2951 H   0  0  0  0  0
    3.8701    8.0569   -6.1967 H   0  0  0  0  0
    3.9141    9.6639   -5.4681 H   0  0  0  0  0
    6.4034    9.7096   -5.6978 H   0  0  0  0  0
    6.3704    8.1109   -6.4449 H   0  0  0  0  0
    5.3689    7.1490   -4.3663 H   0  0  0  0  0
    5.3741    8.7470   -3.6166 H   0  0  0  0  0
    7.8652    8.8498   -3.8421 H   0  0  0  0  0
    7.8665    7.2548   -4.5980 H   0  0  0  0  0
    6.8789    6.2609   -2.5303 H   0  0  0  0  0
    6.8412    7.8546   -1.7722 H   0  0  0  0  0
    9.3348    8.0143   -1.9827 H   0  0  0  0  0
    9.3792    6.4269   -2.7376 H   0  0  0  0  0
    8.3971    5.3985   -0.6698 H   0  0  0  0  0
    8.3253    6.9758    0.1028 H   0  0  0  0  0
   12.6100    8.2850    0.4830 H   0  0  0  0  0
   12.7300    6.5604    0.2841 H   0  0  0  0  0
   11.7792    8.0898    2.7756 H   0  0  0  0  0
   11.9877    5.0473    2.4806 H   0  0  0  0  0
   10.4547    5.9645    2.5423 H   0  0  0  0  0
   12.6686    3.8538    5.3441 H   0  0  0  0  0
   10.3952    3.3829    7.4430 H   0  0  0  0  0
    8.9672    4.3676    7.0531 H   0  0  0  0  0
   11.0505    5.2682    9.1323 H   0  0  0  0  0
    7.5041    6.9685    9.1742 H   0  0  0  0  0
    8.4999    3.9390    9.6849 H   0  0  0  0  0
    9.5786    4.4497   10.7684 H   0  0  0  0  0
   13.9663    6.3062    2.4889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 27  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577148

>  <PubChem CID>
122177496

>  <Formula>
C16H32NO9P

>  <Molecular Weight>
413.404000

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

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C16H32NO9P/c1-2-3-4-5-6-7-8-9-15(19)24-10-13(18)11-25-27(22,23)26-12-14(17)16(20)21/h13-14,18H,2-12,17H2,1H3,(H,20,21)(H,22,23)/t13-,14+/m1/s1

>  <InChI Key>
XLFMXEPONOVGCN-KGLIPLIRSA-N

