Mrv1652310031619532D          

 82 82  0  0  1  0            999 V2000
    7.6677   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   14.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   13.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   12.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8112    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6677    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9533    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0954    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2243   -0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0493    0.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9533    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.8763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   10.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    9.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   10.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    8.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8743    0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009884

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=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/h17-20,23-26,29-32,41,44-49,52-56H,3-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/b19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
LJEBGLSLXVEYMV-PIHXNWRUSA-N

> <FORMULA>
C49H83O13P

> <MOLECULAR_WEIGHT>
911.164

> <EXACT_MASS>
910.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
105.16776304075877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
10.379075270000001

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462029081

> <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>
3.45e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009884

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

$$$$