
  Mrv0541 05311207222D          

 56 55  0  0  0  0            999 V2000
   12.4400    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5822    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1532    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    9.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   10.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 39 51  1  1  0  0  0
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 52 47  2  0  0  0  0
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 52 50  1  0  0  0  0
 53 13  1  0  0  0  0
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 38 55  1  6  0  0  0
 39 56  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001483

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,38-39,42-43H,3-12,14,16-37H2,1-2H3,(H,46,47)/b15-13-/t38-,39+/m0/s1

> <INCHI_KEY>
LTIMJOQJSBVVQU-LFZSHSSHSA-N

> <FORMULA>
C41H79O10P

> <MOLECULAR_WEIGHT>
763.0337

> <EXACT_MASS>
762.54108526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
92.0872461763627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
11.908835857666666

> <ALOGPS_LOGS>
-6.94

> <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>
148.82

> <JCHEM_REFRACTIVITY>
210.22850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
