Mrv1652310031619572D          

 78 78  0  0  1  0            999 V2000
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  -12.9789    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0789   10.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6664   13.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   15.0335    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   16.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   12.9710    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   12.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   13.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 78  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0010040

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-18,37,40-45,48-50H,3-10,12,14-16,19-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b13-11-,18-17-/t37-,40?,41?,42+,43+,44?,45+/m1/s1

> <INCHI_KEY>
BQQMPYJVCSLFGU-HOIOQRDMSA-N

> <FORMULA>
C45H85O19P3

> <MOLECULAR_WEIGHT>
1023.077

> <EXACT_MASS>
1022.489791511

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
109.41661704447077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
9.801355174000001

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
302.57000000000005

> <JCHEM_REFRACTIVITY>
252.95080000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010040

> <GENERIC_NAME>
PIP2(16:0/20:2(11Z,14Z))

$$$$