m92
  Mrv1572012091514072D          

 50 49  0  0  1  0            999 V2000
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   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7379  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4131  -23.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6928  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7264  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
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  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 35  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004089

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CC(O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69O11P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-35(40)47-34(31-46-48(42,43)45-29-33(39)28-37)30-44-36(41)27-32(38)25-23-21-19-17-12-10-8-6-4-2/h13-14,32-34,37-39H,3-12,15-31H2,1-2H3,(H,42,43)/b14-13-/t32?,33-,34+/m0/s1

> <INCHI_KEY>
AGXWYEJKHGWXFI-GQOIWLODSA-N

> <FORMULA>
C36H69O11P

> <MOLECULAR_WEIGHT>
708.911

> <EXACT_MASS>
708.45775004

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56685977571955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
8.455181465666668

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
188.739

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
