
 CHEMBL370846

 69 68  0  0  0  0  0  0  0  0999 V2000
    5.9035    3.5466    4.4498 C   0  0  0  0  0
    5.8978    4.8722    5.1990 C   0  0  0  0  0
    7.2970    5.4855    5.2184 C   0  0  0  0  0
    7.3313    6.8475    5.9078 C   0  0  0  0  0
    8.7447    7.3482    6.2430 C   0  0  0  0  0
    9.6484    7.6556    5.0416 C   0  0  0  0  0
   10.4115    6.4352    4.5174 C   0  0  0  0  0
   11.3091    6.7719    3.3553 C   0  0  0  0  0
   11.2382    6.1491    2.1684 C   0  0  0  0  0
   12.1688    6.3992    1.0174 C   0  0  0  0  0
   11.4337    7.0371   -0.1638 C   0  0  0  0  0
   12.3140    7.0722   -1.4168 C   0  0  0  0  0
   11.7098    7.8517   -2.5909 C   0  0  0  0  0
   10.7484    7.0659   -3.4920 C   0  0  0  0  0
    9.4103    6.7352   -2.8361 C   0  0  0  0  0
    8.3912    6.1937   -3.8395 C   0  0  0  0  0
    7.0832    5.7652   -3.1657 C   0  0  0  0  0
    6.3123    6.9124   -2.5103 C   0  0  0  0  0
    5.9953    7.9049   -3.4951 O   0  0  0  0  0
    4.6000    8.1546   -3.3211 C   0  0  0  0  0
    4.0682    6.8353   -2.8199 C   0  0  0  0  0
    5.1045    6.4092   -1.9201 O   0  0  0  0  0
    2.7332    6.9787   -2.1103 C   0  0  0  0  0
    2.2865    5.6986   -1.6970 O   0  0  0  0  0
    1.0518    5.6670   -0.6735 P   0  0  0  0  0
    1.1142    6.8243    0.2792 O   0  0  0  0  0
   -0.1872    5.7602   -1.6709 O   0  0  0  0  0
    1.0227    4.3149   -0.0057 O   0  0  0  0  0
    2.1061    5.4347    2.0543 K   0  0  0  0  0
    4.9098    3.0900    4.4729 H   0  0  0  0  0
    6.6126    2.8453    4.8988 H   0  0  0  0  0
    6.1860    3.6930    3.4020 H   0  0  0  0  0
    5.1913    5.5584    4.7169 H   0  0  0  0  0
    5.5472    4.7067    6.2237 H   0  0  0  0  0
    7.6323    5.5988    4.1831 H   0  0  0  0  0
    7.9822    4.7972    5.7252 H   0  0  0  0  0
    6.7668    6.7899    6.8481 H   0  0  0  0  0
    6.8180    7.5882    5.2824 H   0  0  0  0  0
    9.2402    6.6400    6.9184 H   0  0  0  0  0
    8.6235    8.2782    6.8130 H   0  0  0  0  0
   10.3892    8.4016    5.3673 H   0  0  0  0  0
    9.0650    8.1313    4.2402 H   0  0  0  0  0
    9.7247    5.6447    4.2216 H   0  0  0  0  0
   11.0323    6.0238    5.3185 H   0  0  0  0  0
   12.0674    7.5316    3.5237 H   0  0  0  0  0
   10.4850    5.3780    2.0101 H   0  0  0  0  0
   12.5982    5.4353    0.7135 H   0  0  0  0  0
   13.0078    7.0375    1.3203 H   0  0  0  0  0
   11.1287    8.0563    0.1052 H   0  0  0  0  0
   10.5201    6.4728   -0.3536 H   0  0  0  0  0
   12.5654    6.0523   -1.7321 H   0  0  0  0  0
   13.2614    7.5581   -1.1497 H   0  0  0  0  0
   12.5436    8.1757   -3.2278 H   0  0  0  0  0
   11.2278    8.7690   -2.2320 H   0  0  0  0  0
   11.2310    6.1436   -3.8367 H   0  0  0  0  0
   10.5611    7.6735   -4.3869 H   0  0  0  0  0
    9.0183    7.6355   -2.3505 H   0  0  0  0  0
    9.5564    5.9712   -2.0680 H   0  0  0  0  0
    8.8181    5.3221   -4.3504 H   0  0  0  0  0
    8.1889    6.9439   -4.6121 H   0  0  0  0  0
    7.2782    4.9834   -2.4210 H   0  0  0  0  0
    6.4469    5.2983   -3.9294 H   0  0  0  0  0
    6.8947    7.3789   -1.7109 H   0  0  0  0  0
    4.4947    8.9542   -2.5798 H   0  0  0  0  0
    4.1480    8.4738   -4.2629 H   0  0  0  0  0
    4.0105    6.0877   -3.6185 H   0  0  0  0  0
    1.9820    7.4191   -2.7734 H   0  0  0  0  0
    2.8608    7.6195   -1.2306 H   0  0  0  0  0
   -0.4504    4.8544   -1.9013 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  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 66  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 69  1  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
CHEMBL370846

>  <PubChem CID>
44406680

>  <Formula>
C21H40KO6P

>  <Molecular Weight>
458.617000

>  <IUPAC Name>
potassium;[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCC=CCCCCCCCCC1OCC(O1)COP(=O)(O)[O-].[K+]

>  <Isomeric SMILES>
CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](O1)COP(=O)(O)[O-].[K+]

>  <InChI Std. ID>
InChI=1S/C21H41O6P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24;/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,24);/q;+1/p-1/b9-8+;/t20-,21-;/m0./s1

>  <InChI Key>
XPLLOSDMHARKBM-IETPPXJMSA-M

