Mrv1652310031619532D          

 78 78  0  0  1  0            999 V2000
   -2.2323    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6612   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -8.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1842   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -9.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7717   -8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -9.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3757   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -8.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217  -10.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -8.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467  -10.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217  -10.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -9.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717  -10.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467  -10.1724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    3.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480   -0.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -8.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -8.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -9.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -8.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -8.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -9.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967  -10.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 42  2  0  0  0  0
 51 43  2  0  0  0  0
 52 44  1  0  0  0  0
 45 53  1  6  0  0  0
 54 46  1  0  0  0  0
 47 55  1  1  0  0  0
 56 48  1  0  0  0  0
 59 39  1  0  0  0  0
 59 42  1  0  0  0  0
 60 40  1  0  0  0  0
 41 61  1  1  0  0  0
 61 43  1  0  0  0  0
 49 62  1  6  0  0  0
 63 57  1  0  0  0  0
 63 58  2  0  0  0  0
 63 60  1  0  0  0  0
 63 62  1  0  0  0  0
 64 11  1  0  0  0  0
 65 12  1  0  0  0  0
 66 13  1  0  0  0  0
 67 14  1  0  0  0  0
 68 17  1  0  0  0  0
 69 18  1  0  0  0  0
 70 19  1  0  0  0  0
 71 20  1  0  0  0  0
 41 72  1  6  0  0  0
 73 44  1  0  0  0  0
 45 74  1  1  0  0  0
 75 46  1  0  0  0  0
 47 76  1  1  0  0  0
 77 48  1  0  0  0  0
 49 78  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009878

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41,44-49,52-56H,3-10,15-16,21-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
FBAQYCRLNDMSDI-ZCJYKVEQSA-N

> <FORMULA>
C49H87O13P

> <MOLECULAR_WEIGHT>
915.196

> <EXACT_MASS>
914.588429859

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.24082652431488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
11.102918583333338

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
251.84220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009878

> <GENERIC_NAME>
PI(20:2(11Z,14Z)/20:2(11Z,14Z))

$$$$