Mrv1652310031619572D          

 76 76  0  0  1  0            999 V2000
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  -13.5020    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   18.8269    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.3519    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8395   10.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   16.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010038

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=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/C43H81O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h11,13,17-18,35,38-43,46-48H,3-10,12,14-16,19-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b13-11-,18-17-/t35-,38?,39?,40+,41+,42?,43+/m1/s1

> <INCHI_KEY>
XZCFZVXGBBSASG-LOZRLENSSA-N

> <FORMULA>
C43H81O19P3

> <MOLECULAR_WEIGHT>
995.023

> <EXACT_MASS>
994.458491382

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
105.21940140436769

> <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-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
8.912217844

> <ALOGPS_LOGS>
-4.10

> <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>
243.74880000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010038

> <GENERIC_NAME>
PIP2(16:0/18:2(9Z,12Z))

$$$$