Mrv1652303252017072D          

 59 58  0  0  1  0            999 V2000
   21.8873   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122   -3.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5370   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5624   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8619   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6854   -4.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2375   -3.1874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8477   -2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6273   -3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9127   -2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5878   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2629   -2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9380   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7999   -4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5758   -2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8392   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6508   -2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4316   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1461   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8606   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5750   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2895   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7185   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4330   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1474   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1474   -2.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9682   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5405   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2550   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9695   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6840   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1130   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8275   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5419   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9709   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9709   -5.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -3.1255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0560   -3.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6805   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9513   -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
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 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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33  5  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
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 58 56  1  0  0  0  0
 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096722

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,39-40,43H,3-16,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b18-17-,22-20-,28-26-/t39-,40+/m0/s1

> <INCHI_KEY>
CXWVLACISIBSHX-PSQQFKKASA-N

> <FORMULA>
C42H78O13P2

> <MOLECULAR_WEIGHT>
853.0084

> <EXACT_MASS>
852.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.85242374379314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
11.505995178

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964147385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
227.93560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096722

> <GENERIC_NAME>
PGP(16:0/20:3(5Z,8Z,11Z))

$$$$