Mrv1652310031619532D          

 82 82  0  0  1  0            999 V2000
    5.7158    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.6533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.5526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2408    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.1618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6533    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.5908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.8763    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
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M  END
> <DATABASE_ID>
BMDB0009891

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=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)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H83O13P/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/h11,13,17-20,23-26,30,32,41,44-49,52-56H,3-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
NKHRADUJMPGKAJ-NCPRETKFSA-N

> <FORMULA>
C49H83O13P

> <MOLECULAR_WEIGHT>
911.164

> <EXACT_MASS>
910.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.28173686900442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
10.379075270000001

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462030662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
254.07540000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009891

> <GENERIC_NAME>
PI(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

$$$$