Mrv1652310031620002D          

 78 78  0  0  1  0            999 V2000
   16.2789  -18.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539  -14.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664  -18.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789  -17.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664  -16.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289  -13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664  -15.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9664  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789  -11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289  -14.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039  -11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039  -14.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3914  -13.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414  -10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039  -13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539  -10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789  -10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039  -11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914  -10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039  -10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -8.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.9954   -4.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7099   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1224   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5993   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -2.9388    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.6513    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -4.5888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.6513    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1039  -14.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789  -13.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -5.0013    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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  9  7  1  0  0  0  0
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 14 12  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
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 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
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 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
 35 33  1  0  0  0  0
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 36 31  1  0  0  0  0
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 71 15  1  0  0  0  0
 35 72  1  1  0  0  0
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 41 76  1  1  0  0  0
 77 42  1  0  0  0  0
 78 43  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010149

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C43H84O22P4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)61-35(33-59-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h13,15,35,38-43,46-47H,3-12,14,16-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b15-13-/t35-,38+,39?,40-,41+,42?,43?/m1/s1

> <INCHI_KEY>
HVCWYAAWJWOODE-ZRFGGARPSA-N

> <FORMULA>
C43H84O22P4

> <MOLECULAR_WEIGHT>
1077.018

> <EXACT_MASS>
1076.440472337

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
110.61392290613173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
9.150573469333336

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8765603748764539

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3812215552389957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092099062057

> <JCHEM_POLAR_SURFACE_AREA>
349.1000000000001

> <JCHEM_REFRACTIVITY>
253.50510000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010149

> <GENERIC_NAME>
PIP3(16:0/18:1(11Z))

$$$$