
  Mrv0541 02241201112D          

 53 52  0  0  1  0            999 V2000
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   20.0741   -9.2923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4243   -9.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0994   -8.9025    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7097   -8.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7745   -8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4496   -8.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1248   -8.5127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7999   -8.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6618  -10.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4377   -8.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7011   -7.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5127   -7.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5777   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922   -8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211   -8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1501   -8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5791   -8.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2935   -8.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0080   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7225   -8.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4370   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   -8.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8659   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5804   -8.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2949   -9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0094   -8.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0094   -8.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158  -10.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302  -10.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447  -10.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6881  -10.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4039  -10.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1183  -10.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8328  -10.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8328  -11.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006249

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
GTCKEWVHTGGUSN-HGWHEPCSSA-N

> <FORMULA>
C40H77O10P

> <MOLECULAR_WEIGHT>
749.0071

> <EXACT_MASS>
748.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
89.68376836187703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
11.464267192666668

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
205.62750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
