m25
  Mrv1572012091514062D          

 48 47  0  0  1  0            999 V2000
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   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -23.3654    0.0000 O   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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 32  1  0  0  0  0
  7  4  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004047

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H67O11P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-33(38)42-28-32(29-44-46(40,41)43-27-31(37)26-35)45-34(39)25-30(36)23-21-19-17-10-8-6-4-2/h30-32,35-37H,3-29H2,1-2H3,(H,40,41)/t30?,31-,32+/m0/s1

> <INCHI_KEY>
IGGUNRVOYAUCPP-XXWVNBFBSA-N

> <FORMULA>
C34H67O11P

> <MOLECULAR_WEIGHT>
682.873

> <EXACT_MASS>
682.442099975

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2285011257426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(3-hydroxydodecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
7.9279657923333335

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622641796894055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
178.4204

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-[(3-hydroxydodecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
