Mrv1652303252017092D          

 61 60  0  0  1  0            999 V2000
   21.8817   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2067   -3.5797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5315   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5569   -3.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8564   -3.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6798   -4.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2320   -3.1899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8422   -2.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9071   -2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5822   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2573   -2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9325   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944   -4.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5703   -2.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8336   -2.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6453   -2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8536   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5681   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9970   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4260   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1405   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8550   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2840   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4274   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1418   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1418   -2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1060   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2495   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9640   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6784   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3930   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8219   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5364   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2508   -4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9654   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9654   -5.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3104   -3.1280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0504   -3.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6750   -2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9457   -3.8680    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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 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>
BMDB0096746

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,41-42,45H,3-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,24-22-/t41-,42+/m0/s1

> <INCHI_KEY>
CMIZWXSJHQJGCC-MNQIWUGTSA-N

> <FORMULA>
C44H82O13P2

> <MOLECULAR_WEIGHT>
881.0616

> <EXACT_MASS>
880.523065734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.99719089802065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
12.395132508

> <ALOGPS_LOGS>
-6.31

> <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>
237.13760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096746

> <GENERIC_NAME>
PGP(18:0/20:3(8Z,11Z,14Z))

$$$$