Mrv1652303252017072D          

 61 60  0  0  1  0            999 V2000
   22.6003   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9252   -3.5882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2501   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2754   -3.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5749   -3.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3984   -4.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9505   -3.1984    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5608   -2.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3403   -3.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6257   -2.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3008   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9759   -2.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6511   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5130   -4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2889   -2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5523   -2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3639   -2.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7157   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4302   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1447   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8591   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2881   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7170   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4315   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1460   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8605   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8605   -2.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8232   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2522   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3956   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8246   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2536   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9681   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6825   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3970   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1115   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8260   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5405   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2550   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9695   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6839   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6839   -5.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0289   -3.1365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7690   -3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3935   -2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6644   -3.8765    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
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 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  1  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>
BMDB0096725

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80O13P2/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/h11,13,17-18,20-21,24,26,41-42,45H,3-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1

> <INCHI_KEY>
AFMJWGBKSCTQSX-YGUNRICGSA-N

> <FORMULA>
C44H80O13P2

> <MOLECULAR_WEIGHT>
879.0457

> <EXACT_MASS>
878.50741567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.87447331094242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
12.033210851333333

> <ALOGPS_LOGS>
-6.24

> <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>
238.25420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096725

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

$$$$