
  Mrv0541 02241201112D          

 53 52  0  0  1  0            999 V2000
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   20.5652   -9.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.9154   -9.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0384  -10.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5905   -8.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2008   -8.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9803   -9.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2656   -8.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9407   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6159   -8.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2910   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1529  -10.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9288   -8.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1922   -7.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0038   -7.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0688   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9268   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4991   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2136   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9281   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6426   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3570   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0715   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6069  -10.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8950  -10.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3239  -10.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3239  -11.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006250

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/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/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
QGIXWNRQEFVVRM-GDNUZSQHSA-N

> <FORMULA>
C40H75O10P

> <MOLECULAR_WEIGHT>
746.9913

> <EXACT_MASS>
746.509785132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1866496001897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
11.102345536

> <ALOGPS_LOGS>
-6.85

> <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>
206.74410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
