
  Mrv0541 02241201112D          

 55 54  0  0  1  0            999 V2000
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   21.6751  -10.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9999   -9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0253  -10.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3248  -10.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1482  -10.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7004   -9.6784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3106   -9.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0902  -10.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3755   -9.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0506   -9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7257   -9.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4009   -9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2628  -10.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0387   -9.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3020   -8.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1137   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -10.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8931   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3221   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7511   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8945   -9.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6090  -10.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3234   -9.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0380  -10.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7524   -9.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4669  -10.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1814   -9.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8958  -10.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6103   -9.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6103   -8.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4311  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8601  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5745  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2890  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0035  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7179  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4324  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5759  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2904  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0048  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7193  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338  -12.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 35  1  0  0  0  0
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 49 48  1  0  0  0  0
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  6 54  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006392

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39-40,43-44H,3-13,15,18,20-38H2,1-2H3,(H,47,48)/b16-14-,19-17-/t39-,40+/m0/s1

> <INCHI_KEY>
NTMBJQYQYMPGRM-MYVKIHSOSA-N

> <FORMULA>
C42H79O10P

> <MOLECULAR_WEIGHT>
775.0444

> <EXACT_MASS>
774.54108526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
91.99739674889324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
11.991482866

> <ALOGPS_LOGS>
-6.96

> <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>
215.94610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
