
 [1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate

 68 66  0  0  0  0  0  0  0  0999 V2000
   17.2440   13.0264   -6.5466 C   0  0  0  0  0
   15.8402   12.8552   -5.9844 C   0  0  0  0  0
   15.3124   14.1628   -5.3913 C   0  0  0  0  0
   13.8563   14.0763   -4.9216 C   0  0  0  0  0
   13.6509   13.1535   -3.7149 C   0  0  0  0  0
   12.1941   13.1840   -3.2379 C   0  0  0  0  0
   11.9352   12.3458   -1.9788 C   0  0  0  0  0
   12.0812   10.8368   -2.2019 C   0  0  0  0  0
   11.7375   10.0390   -0.9366 C   0  0  0  0  0
   11.9411    8.5330   -1.1482 C   0  0  0  0  0
   11.6316    7.7219    0.1179 C   0  0  0  0  0
   11.8723    6.2204   -0.1013 C   0  0  0  0  0
   11.4440    5.3441    1.0859 C   0  0  0  0  0
   12.3602    5.4714    2.3074 C   0  0  0  0  0
   11.8275    4.7093    3.5199 C   0  0  0  0  0
   12.2621    3.2607    3.5610 C   0  0  0  0  0
   13.3876    2.9004    3.8717 O   0  0  0  0  0
   11.2355    2.4354    3.2191 O   0  0  0  0  0
   11.4830    1.0227    3.3697 C   0  0  0  0  0
   11.7923    0.3629    2.0171 C   0  0  0  0  0
   13.1552    0.7859    1.4587 C   0  0  0  0  0
   13.4525    0.2631    0.0505 C   0  0  0  0  0
   12.2876    0.8263   -1.2237 P   0  0  0  0  0
   10.8461    0.4763   -0.9210 O   0  0  0  0  0
   12.2730    2.4379   -1.0152 O   0  0  0  0  0
   12.7800    0.7351   -2.6284 O   0  0  0  0  0
   15.2997    0.8255   -0.3893 Br  0  0  0  0  0
   11.7575   -1.0548    2.1715 O   0  0  0  0  0
    9.8123    2.1234   -1.1911 Na  0  0  0  0  0
   17.6014   12.0813   -6.9673 H   0  0  0  0  0
   17.9448   13.3372   -5.7655 H   0  0  0  0  0
   17.2600   13.7784   -7.3422 H   0  0  0  0  0
   15.8619   12.0719   -5.2197 H   0  0  0  0  0
   15.1739   12.5136   -6.7847 H   0  0  0  0  0
   15.3780   14.9501   -6.1530 H   0  0  0  0  0
   15.9517   14.4778   -4.5579 H   0  0  0  0  0
   13.2222   13.7451   -5.7534 H   0  0  0  0  0
   13.5251   15.0883   -4.6573 H   0  0  0  0  0
   14.3104   13.4682   -2.8975 H   0  0  0  0  0
   13.9275   12.1300   -3.9846 H   0  0  0  0  0
   11.9167   14.2228   -3.0166 H   0  0  0  0  0
   11.5326   12.8480   -4.0458 H   0  0  0  0  0
   10.9149   12.5567   -1.6349 H   0  0  0  0  0
   12.6108   12.6710   -1.1783 H   0  0  0  0  0
   13.1081   10.6031   -2.5027 H   0  0  0  0  0
   11.4225   10.5230   -3.0206 H   0  0  0  0  0
   10.6958   10.2329   -0.6517 H   0  0  0  0  0
   12.3681   10.3803   -0.1067 H   0  0  0  0  0
   12.9775    8.3464   -1.4548 H   0  0  0  0  0
   11.2957    8.1919   -1.9672 H   0  0  0  0  0
   10.5873    7.8884    0.4080 H   0  0  0  0  0
   12.2589    8.0849    0.9393 H   0  0  0  0  0
   12.9301    6.0431   -0.3311 H   0  0  0  0  0
   11.3005    5.8996   -0.9814 H   0  0  0  0  0
   11.4370    4.2968    0.7612 H   0  0  0  0  0
   10.4122    5.5930    1.3618 H   0  0  0  0  0
   12.4384    6.5264    2.5881 H   0  0  0  0  0
   13.3697    5.1307    2.0475 H   0  0  0  0  0
   10.7377    4.7757    3.5979 H   0  0  0  0  0
   12.2217    5.1621    4.4383 H   0  0  0  0  0
   10.5605    0.5881    3.7715 H   0  0  0  0  0
   12.2573    0.8043    4.1156 H   0  0  0  0  0
   10.9847    0.6553    1.3468 H   0  0  0  0  0
   13.9367    0.4305    2.1435 H   0  0  0  0  0
   13.2146    1.8786    1.4375 H   0  0  0  0  0
   13.4916   -0.8301    0.0351 H   0  0  0  0  0
   12.8588    2.7636   -1.7400 H   0  0  0  0  0
   11.4458   -1.4320    1.3283 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 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  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 61  1  0  0  0
 19 62  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 67  1  0  0  0
 28 68  1  0  0  0
M  CHG  2  26  -1  29   1
M  END

>  <Chemical Name>
[1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate

>  <PubChem CID>
23682233

>  <Formula>
C20H39BrNaO6P

>  <Molecular Weight>
509.394000

>  <IUPAC Name>
sodium;[(3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]-hydroxyphosphinate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CC(P(=O)(O)[O-])Br)O.[Na+]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CC(P(=O)(O)[O-])Br)O.[Na+]

>  <InChI Std. ID>
InChI=1S/C20H40BrO6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26;/h18-19,22H,2-17H2,1H3,(H2,24,25,26);/q;+1/p-1/t18-,19?;/m0./s1

>  <InChI Key>
XCUPLWPVEJCIBO-HMEPSURWSA-M

