Mrv1718003261816312D          

 54 54  0  0  0  0            999 V2000
  -11.4867    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867    3.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7723    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0578    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3433    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6289    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9144    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4855    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    0.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5183    0.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1506   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7697    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -3.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -1.8157    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    1.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    1.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -3.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.1657    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 34 25  1  6  0  0  0
 34 29  1  0  0  0  0
 35 26  1  6  0  0  0
 35 29  1  0  0  0  0
 34 35  1  0  0  0  0
 36 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 36  1  0  0  0  0
 42 38  2  0  0  0  0
 43 39  2  0  0  0  0
 46 32  1  0  0  0  0
 46 38  1  0  0  0  0
 47 31  1  0  0  0  0
 48 33  1  0  0  0  0
 37 49  1  0  0  0  0
 49 39  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 34 51  1  1  0  0  0
 35 52  1  1  0  0  0
 53 36  1  0  0  0  0
 37 54  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03979

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC[C@@]1([H])C[C@@]1([H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36?,37-/m1/s1

> <INCHI_KEY>
JWIOKCJPLNKYBQ-JIZALCTLSA-N

> <FORMULA>
C39H75O10P

> <MOLECULAR_WEIGHT>
734.9806

> <EXACT_MASS>
734.509785132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.65125240494508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)[(2R)-3-(hexadecanoyloxy)-2-({8-[(1S,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
10.602795144333335

> <ALOGPS_LOGS>
-6.76

> <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>
198.00290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy((2R)-3-(hexadecanoyloxy)-2-({8-[(1S,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03979

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

$$$$