Mrv1652303252017112D          

 57 56  0  0  1  0            999 V2000
   21.5865   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9114   -3.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2362   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2616   -3.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5610   -3.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3845   -4.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9367   -3.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -3.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6118   -2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2869   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9621   -2.8117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6372   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4991   -4.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2750   -2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5384   -2.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3500   -2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5583   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2728   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8452   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2742   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9887   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7032   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4176   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1321   -3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2398   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9543   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6688   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0977   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8122   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5266   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2411   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9556   -4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6700   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6700   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0151   -3.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7552   -3.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3797   -2.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6505   -3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 51 52  1  0  0  0  0
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 52 53  2  0  0  0  0
 55 54  2  0  0  0  0
 56 54  1  0  0  0  0
 57 54  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096773

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41H,3-10,12,14-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
KBGWVFXOMJJXHL-WLGRLVTESA-N

> <FORMULA>
C40H76O13P2

> <MOLECULAR_WEIGHT>
826.9712

> <EXACT_MASS>
826.476115542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.78825952355209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
10.978779504666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
217.61700000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096773

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/16:0)

$$$$