Mrv1652303252017072D          

 61 60  0  0  1  0            999 V2000
   22.6045   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294   -3.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2542   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2797   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5791   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4026   -4.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9547   -3.1874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5650   -2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3445   -3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6299   -2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3050   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9801   -2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6552   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5172   -4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2930   -2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5564   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3680   -2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4343   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1488   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8633   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5778   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2923   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0068   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7212   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4357   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1502   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8646   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8646   -2.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9709   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3998   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2577   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9722   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6867   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1157   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8302   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5447   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2591   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9736   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6881   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6881   -5.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0331   -3.1255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7732   -3.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3977   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6685   -3.8656    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  5  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  6  1  0  0  0  0
 56 57  2  0  0  0  0
 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096726

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41-42,45H,3-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1

> <INCHI_KEY>
IKUZQXWXKXTBBD-WFYRZQIBSA-N

> <FORMULA>
C44H78O13P2

> <MOLECULAR_WEIGHT>
877.0298

> <EXACT_MASS>
876.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.97780508269796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
11.671289194666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.04020614366377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963912315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
239.37080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096726

> <GENERIC_NAME>
PGP(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$