
  Mrv0541 10241215452D          

 51 51  0  0  0  0            999 V2000
    9.3987   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   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
    7.2552    0.4125    0.0000 O   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
    6.5408    1.6500    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 C   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
   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
   21.5447   -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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004082

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCC1CC1CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-4-5-25-35-29-36(35)26-21-17-15-19-22-27-39(43)47-32-38(33-49-51(45,46)48-31-37(42)30-41)50-40(44)28-23-18-14-12-10-8-6-7-9-11-13-16-20-24-34(2)3/h34-38,41-42H,4-33H2,1-3H3,(H,45,46)

> <INCHI_KEY>
ZGAFCCPBGJRBLI-UHFFFAOYSA-N

> <FORMULA>
C40H77O10P

> <MOLECULAR_WEIGHT>
749.0071

> <EXACT_MASS>
748.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
90.98725018122703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)(2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
10.889814240666666

> <ALOGPS_LOGS>
-6.83

> <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>
202.5515

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy(2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
