
 CHEMBL482505

 59 58  0  0  0  0  0  0  0  0999 V2000
    4.7510   -2.5827    1.7726 C   0  0  0  0  0
    5.8825   -2.0943    0.8830 C   0  0  0  0  0
    5.8768   -0.5711    0.7455 C   0  0  0  0  0
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    8.1934    1.8608   -1.1963 C   0  0  0  0  0
    8.2426    3.3557   -1.3717 C   0  0  0  0  0
    7.9753    3.9305   -2.4166 O   0  0  0  0  0
    8.6804    3.9590   -0.2324 O   0  0  0  0  0
    8.8518    5.3879   -0.2879 C   0  0  0  0  0
   10.3431    5.7519   -0.3221 C   0  0  0  0  0
   11.0704    5.2507   -1.5778 C   0  0  0  0  0
   12.4574    5.5609   -1.4703 O   0  0  0  0  0
   13.4426    4.7599   -2.4386 P   0  0  0  0  0
   13.4392    3.2762   -2.3127 O   0  0  0  0  0
   13.1773    5.3388   -3.8971 O   0  0  0  0  0
   14.8832    5.3728   -2.1261 O   0  0  0  0  0
   10.5595    7.1660   -0.0734 O   0  0  0  0  0
   10.1334    8.0697   -0.9923 C   0  0  0  0  0
    9.5568    7.8023   -2.0353 O   0  0  0  0  0
   10.4872    9.4687   -0.5640 C   0  0  0  0  0
   11.8730    9.8532   -1.0673 C   0  0  0  0  0
   12.2250   11.2864   -0.6676 C   0  0  0  0  0
   13.6127   11.6865   -1.1712 C   0  0  0  0  0
   13.9609   13.1160   -0.7555 C   0  0  0  0  0
   15.3375   13.5240   -1.2552 C   0  0  0  0  0
    4.7821   -3.6734    1.8593 H   0  0  0  0  0
    3.7774   -2.3026    1.3581 H   0  0  0  0  0
    4.8321   -2.1597    2.7788 H   0  0  0  0  0
    5.7875   -2.5580   -0.1059 H   0  0  0  0  0
    6.8388   -2.4255    1.3049 H   0  0  0  0  0
    5.9749   -0.1118    1.7365 H   0  0  0  0  0
    4.9173   -0.2416    0.3287 H   0  0  0  0  0
    6.9083   -0.5513   -1.1495 H   0  0  0  0  0
    7.9744   -0.4472    0.2524 H   0  0  0  0  0
    7.1581    1.8822    0.7007 H   0  0  0  0  0
    6.0954    1.7844   -0.6981 H   0  0  0  0  0
    8.0813    1.4123   -2.1906 H   0  0  0  0  0
    9.1622    1.5255   -0.8085 H   0  0  0  0  0
    8.4037    5.7977    0.6249 H   0  0  0  0  0
    8.2969    5.8404   -1.1160 H   0  0  0  0  0
   10.8238    5.2544    0.5303 H   0  0  0  0  0
   10.6897    5.7105   -2.4928 H   0  0  0  0  0
   10.9557    4.1658   -1.6685 H   0  0  0  0  0
   13.4234    6.2790   -3.9501 H   0  0  0  0  0
   15.4037    4.7316   -1.6062 H   0  0  0  0  0
   10.4242    9.5390    0.5279 H   0  0  0  0  0
    9.7224   10.1453   -0.9633 H   0  0  0  0  0
   11.9119    9.7510   -2.1590 H   0  0  0  0  0
   12.6199    9.1591   -0.6619 H   0  0  0  0  0
   12.1897   11.3809    0.4246 H   0  0  0  0  0
   11.4753   11.9755   -1.0756 H   0  0  0  0  0
   13.6454   11.6028   -2.2643 H   0  0  0  0  0
   14.3633   10.9941   -0.7710 H   0  0  0  0  0
   13.9354   13.2022    0.3371 H   0  0  0  0  0
   13.2134   13.8124   -1.1531 H   0  0  0  0  0
   16.1127   12.8641   -0.8529 H   0  0  0  0  0
   15.5663   14.5474   -0.9413 H   0  0  0  0  0
   15.3855   13.4853   -2.3481 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
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 11 18  1  0  0  0
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 26 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482505

>  <PubChem CID>
23629653

>  <Formula>
C17H33O8P

>  <Molecular Weight>
396.417000

>  <IUPAC Name>
[(2R)-2-heptanoyloxy-3-phosphonooxypropyl] heptanoate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC

>  <Isomeric SMILES>
CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC

>  <InChI Std. ID>
InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1

>  <InChI Key>
JAXUAGQDLYDLQB-OAHLLOKOSA-N

