Mrv1652310031619502D          

 66 66  0  0  1  0            999 V2000
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   -3.1382   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4237   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6612   -7.5059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7092   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2487   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4237   -9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4237   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2487   -8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -8.2204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7105    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0737   -8.2204    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
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  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
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 19 17  1  0  0  0  0
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 41 66  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009798

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36-41,44-48H,3-12,17-32H2,1-2H3,(H,49,50)/b15-13-,16-14-/t33-,36?,37-,38?,39-,40?,41-/m1/s1

> <INCHI_KEY>
HBPXEBWVNAJRCA-NBJAHEFTSA-N

> <FORMULA>
C41H75O13P

> <MOLECULAR_WEIGHT>
807.012

> <EXACT_MASS>
806.494529473

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.86323577068947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
8.270212576666669

> <ALOGPS_LOGS>
-5.71

> <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>
212.80100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009798

> <GENERIC_NAME>
PI(16:1(9Z)/16:1(9Z))

$$$$