Mrv1652303252017072D          

 59 58  0  0  1  0            999 V2000
   21.8847   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2096   -3.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5344   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5598   -3.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8593   -3.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6827   -4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2349   -3.1893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8451   -2.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6247   -3.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9100   -2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5851   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2602   -2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9354   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973   -4.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5732   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8366   -2.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6482   -2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5711   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2855   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7145   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4290   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8579   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5724   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2869   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0014   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7158   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4303   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   -2.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -4.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221   -4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364   -4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8233   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5379   -4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2523   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9669   -4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6812   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3958   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1102   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8248   -4.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5392   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2538   -4.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9682   -4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3133   -3.1274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0534   -3.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6779   -2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9486   -3.8675    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
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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
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 29 30  1  0  0  0  0
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 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096724

> <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/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H76O13P2/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/h11,13,17-18,20,22,26,28,39-40,43H,3-10,12,14-16,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

> <INCHI_KEY>
DPHOYXSTTLCECY-NYWCEQGFSA-N

> <FORMULA>
C42H76O13P2

> <MOLECULAR_WEIGHT>
850.9926

> <EXACT_MASS>
850.476115542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.95212542079959

> <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,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
11.144073521333333

> <ALOGPS_LOGS>
-6.10

> <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>
229.05220000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096724

> <GENERIC_NAME>
PGP(16:0/20:4(5Z,8Z,11Z,14Z))

$$$$