Mrv1652303252017082D          

 61 60  0  0  1  0            999 V2000
   22.5864   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9113   -3.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2363   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2615   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5610   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3846   -4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9366   -3.1987    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5470   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3264   -3.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6117   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9619   -2.8089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6371   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4991   -4.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2748   -2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5383   -2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3499   -2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9875   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5599   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9888   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7032   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4176   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1321   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8109   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5253   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2398   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6688   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3832   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8121   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5266   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2409   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9556   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6699   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6699   -5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0149   -3.1367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7550   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3795   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6504   -3.8768    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  2  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  2  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
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 45 46  1  0  0  0  0
 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>
BMDB0096742

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O13P2/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/h5,7,11,13-14,16-18,20-21,24,26,30,32,41-42,45H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1

> <INCHI_KEY>
RYPDXCMWYJTYPM-BHJRESQJSA-N

> <FORMULA>
C44H74O13P2

> <MOLECULAR_WEIGHT>
872.9981

> <EXACT_MASS>
872.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.10715201079265

> <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,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
10.947445881333334

> <ALOGPS_LOGS>
-5.93

> <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>
241.60400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096742

> <GENERIC_NAME>
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$