Mrv1652303252017122D          

 63 62  0  0  1  0            999 V2000
   22.5942   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9191   -3.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2440   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2694   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5688   -3.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3923   -4.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9444   -3.1874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5547   -2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3342   -3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6196   -2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9698   -2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6449   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5069   -4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2827   -2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5461   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3578   -2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8516   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5660   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2806   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4240   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1385   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8530   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5675   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2820   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9965   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7109   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4254   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1399   -3.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8543   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8543   -2.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8185   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5330   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6764   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3909   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1054   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8199   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5344   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2488   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9633   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6778   -4.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6778   -5.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0228   -3.1255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7629   -3.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3875   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6582   -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
 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  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  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  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58  6  1  0  0  0  0
 58 59  2  0  0  0  0
 61 60  2  0  0  0  0
 62 60  1  0  0  0  0
 63 60  1  0  0  0  0
 15 60  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041351

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,32,34,43-44,47H,3-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1

> <INCHI_KEY>
SECBNEUAFNDZPN-VNPFHBCQSA-N

> <FORMULA>
C46H78O13P2

> <MOLECULAR_WEIGHT>
901.0512

> <EXACT_MASS>
900.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.79031931894318

> <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)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
11.836583211333334

> <ALOGPS_LOGS>
-6.13

> <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>
250.8060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PGP(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$