
 CHEMBL3577145

 77 76  0  0  0  0  0  0  0  0999 V2000
    0.0264    1.0505    1.1303 C   0  0  0  0  0
    1.5435    0.9535    1.1449 C   0  0  0  0  0
    2.1949    2.3151    0.9046 C   0  0  0  0  0
    3.7207    2.2094    0.9137 C   0  0  0  0  0
    4.3751    3.5747    0.6989 C   0  0  0  0  0
    5.9010    3.4666    0.7040 C   0  0  0  0  0
    6.5538    4.8364    0.5169 C   0  0  0  0  0
    8.0802    4.7340    0.5168 C   0  0  0  0  0
    8.7220    6.1117    0.3516 C   0  0  0  0  0
   10.2492    6.0259    0.3381 C   0  0  0  0  0
   10.8700    7.4143    0.1811 C   0  0  0  0  0
   12.3976    7.3530    0.1420 C   0  0  0  0  0
   12.9915    8.7514   -0.0320 C   0  0  0  0  0
   14.5177    8.7158   -0.1024 C   0  0  0  0  0
   15.0835   10.1152   -0.3204 C   0  0  0  0  0
   16.5865   10.0816   -0.4310 C   0  0  0  0  0
   17.3337    9.5833    0.3991 O   0  0  0  0  0
   16.9946   10.7278   -1.5583 O   0  0  0  0  0
   18.4113   10.7761   -1.7796 C   0  0  0  0  0
   18.9981   12.1472   -1.4253 C   0  0  0  0  0
   18.7429   12.5544    0.0304 C   0  0  0  0  0
   19.2103   13.8837    0.2324 O   0  0  0  0  0
   19.0974   14.4610    1.7222 P   0  0  0  0  0
   17.8547   14.1015    2.4657 O   0  0  0  0  0
   20.4571   13.9279    2.3787 O   0  0  0  0  0
   19.3964   16.0292    1.5766 O   0  0  0  0  0
   19.1541   16.8328    2.7239 C   0  0  0  0  0
   19.3671   18.3088    2.3822 C   0  0  0  0  0
   18.1911   18.7932    1.5286 C   0  0  0  0  0
   18.0664   18.6726    0.3209 O   0  0  0  0  0
   17.2085   19.3796    2.2522 O   0  0  0  0  0
   19.4853   19.1258    3.6196 N   0  0  0  0  0
   20.4086   12.1337   -1.6952 O   0  0  0  0  0
   -0.4179    0.0666    1.3105 H   0  0  0  0  0
   -0.3340    1.4139    0.1626 H   0  0  0  0  0
   -0.3310    1.7324    1.9085 H   0  0  0  0  0
    1.8661    0.2445    0.3737 H   0  0  0  0  0
    1.8683    0.5515    2.1117 H   0  0  0  0  0
    1.8699    3.0194    1.6802 H   0  0  0  0  0
    1.8604    2.7187   -0.0588 H   0  0  0  0  0
    4.0453    1.5179    0.1266 H   0  0  0  0  0
    4.0542    1.7899    1.8706 H   0  0  0  0  0
    4.0527    4.2641    1.4889 H   0  0  0  0  0
    4.0400    3.9979   -0.2559 H   0  0  0  0  0
    6.2242    2.7916   -0.0977 H   0  0  0  0  0
    6.2356    3.0274    1.6517 H   0  0  0  0  0
    6.2312    5.5087    1.3213 H   0  0  0  0  0
    6.2159    5.2786   -0.4283 H   0  0  0  0  0
    8.4048    4.0753   -0.2978 H   0  0  0  0  0
    8.4198    4.2804    1.4557 H   0  0  0  0  0
    8.3992    6.7662    1.1705 H   0  0  0  0  0
    8.3731    6.5686   -0.5827 H   0  0  0  0  0
   10.5745    5.3802   -0.4865 H   0  0  0  0  0
   10.6027    5.5668    1.2692 H   0  0  0  0  0
   10.5506    8.0543    1.0128 H   0  0  0  0  0
   10.4996    7.8774   -0.7419 H   0  0  0  0  0
   12.7193    6.7100   -0.6861 H   0  0  0  0  0
   12.7746    6.9031    1.0684 H   0  0  0  0  0
   12.6788    9.3895    0.8037 H   0  0  0  0  0
   12.5940    9.2041   -0.9488 H   0  0  0  0  0
   14.8390    8.0582   -0.9198 H   0  0  0  0  0
   14.9224    8.2880    0.8231 H   0  0  0  0  0
   14.8221   10.7853    0.5061 H   0  0  0  0  0
   14.6600   10.5461   -1.2355 H   0  0  0  0  0
   18.5767   10.5823   -2.8461 H   0  0  0  0  0
   18.9464    9.9729   -1.2577 H   0  0  0  0  0
   18.5597   12.9092   -2.0803 H   0  0  0  0  0
   19.2771   11.8887    0.7166 H   0  0  0  0  0
   17.6739   12.5339    0.2598 H   0  0  0  0  0
   21.2237   14.2009    1.8435 H   0  0  0  0  0
   19.8549   16.5177    3.5055 H   0  0  0  0  0
   18.1333   16.6590    3.0836 H   0  0  0  0  0
   20.2806   18.4476    1.7932 H   0  0  0  0  0
   16.5281   19.5986    1.5799 H   0  0  0  0  0
   18.5558   19.1545    4.0518 H   0  0  0  0  0
   19.6582   20.0942    3.3451 H   0  0  0  0  0
   20.8392   11.5856   -1.0165 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 16  1  0  0  0
 15 63  1  0  0  0
 15 64  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 33  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 21 69  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 74  1  0  0  0
 32 75  1  0  0  0
 32 76  1  0  0  0
 33 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577145

>  <PubChem CID>
9547100

>  <Formula>
C22H44NO9P

>  <Molecular Weight>
497.566000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/t19-,20+/m1/s1

>  <InChI Key>
XIVOBOJQPNEUSC-UXHICEINSA-N

