
  Mrv0541 10241215472D          

 55 55  0  0  0  0            999 V2000
   10.8276   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6881    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 24 25  1  0  0  0  0
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 12 35  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004102

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H85O10P/c1-4-5-6-24-29-39-33-40(39)30-25-20-16-14-18-21-26-31-43(47)51-36-42(37-53-55(49,50)52-35-41(46)34-45)54-44(48)32-27-22-17-13-11-9-7-8-10-12-15-19-23-28-38(2)3/h38-42,45-46H,4-37H2,1-3H3,(H,49,50)

> <INCHI_KEY>
HPXCCNMGLCJVIB-UHFFFAOYSA-N

> <FORMULA>
C44H85O10P

> <MOLECULAR_WEIGHT>
805.1135

> <EXACT_MASS>
804.588035452

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
99.52439996644378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
12.668088900666667

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <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>
220.95550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
