
  Mrv0541 05311207202D          

 51 50  0  0  0  0            999 V2000
   10.1052   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7566   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3276   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5328   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -8.9052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8171   -6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3263   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940  -10.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2460   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -7.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -9.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -6.5408    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  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
 12 10  1  0  0  0  0
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 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 28 26  1  0  0  0  0
 33 29  1  0  0  0  0
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 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
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 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
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 39 35  2  0  0  0  0
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 43 31  1  0  0  0  0
 43 35  1  0  0  0  0
 44 30  1  0  0  0  0
 45 32  1  0  0  0  0
 34 46  1  6  0  0  0
 46 36  1  0  0  0  0
 47 41  1  0  0  0  0
 47 42  2  0  0  0  0
 47 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 13  1  0  0  0  0
 49 15  1  0  0  0  0
 33 50  1  6  0  0  0
 34 51  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB001451

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42)/b15-13-/t33-,34+/m0/s1

> <INCHI_KEY>
XCTIWOKWRYGEOE-RMXHKZMYSA-N

> <FORMULA>
C36H69O10P

> <MOLECULAR_WEIGHT>
692.9008

> <EXACT_MASS>
692.46283494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
80.41886266456285

> <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-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
9.685992532666667

> <ALOGPS_LOGS>
-6.52

> <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>
187.22350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
