
  Mrv0541 02241201102D          

 55 54  0  0  1  0            999 V2000
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   19.4553   -9.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.9285  -10.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4806   -9.5213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0909   -8.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1558   -9.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8309   -9.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5060   -9.1315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.0823   -8.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3879   -9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169   -9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2458   -9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6748   -9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037   -9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8183   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2472   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9617   -9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6761   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3906   -8.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680  -11.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2141  -11.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
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  5 35  1  0  0  0  0
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  6 54  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006397

> <DATABASE_NAME>
M2MDB

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

> <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/h13,15,18,20,39-40,43-44H,3-12,14,16-17,19,21-38H2,1-2H3,(H,47,48)/b15-13-,20-18-/t39-,40+/m0/s1

> <INCHI_KEY>
MANUXINXZIXGSR-ZRXIRQNBSA-N

> <FORMULA>
C42H79O10P

> <MOLECULAR_WEIGHT>
775.0444

> <EXACT_MASS>
774.54108526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
93.41756446740222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.46

> <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)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
