Mrv1652310031619502D          

 66 66  0  0  1  0            999 V2000
    0.0820   18.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623   17.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   17.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371   17.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   17.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8631   16.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   16.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9380   15.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   15.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2639   15.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   15.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388   14.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   14.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6647   13.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   14.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7396   13.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   13.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   13.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   12.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656   12.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   11.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404   11.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   10.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4664   11.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   10.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413   10.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    9.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8672   10.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9421    9.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    8.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    8.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    5.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    6.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3429    7.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0055    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271    2.6748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5298    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730    3.4237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8757    4.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6973    4.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0919    7.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9199    7.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946    3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001    4.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2417    5.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0920    6.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    7.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935    5.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3207    6.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0433    4.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676    5.5208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186    5.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811    1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6487    2.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    3.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514    3.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5189    4.1727    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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
 48 40  1  0  0  0  0
 41 49  1  6  0  0  0
 50 42  1  0  0  0  0
 43 51  1  1  0  0  0
 52 44  1  0  0  0  0
 55 35  1  0  0  0  0
 55 38  1  0  0  0  0
 56 36  1  0  0  0  0
 37 57  1  1  0  0  0
 57 39  1  0  0  0  0
 45 58  1  6  0  0  0
 59 53  1  0  0  0  0
 59 54  2  0  0  0  0
 59 56  1  0  0  0  0
 59 58  1  0  0  0  0
 37 60  1  1  0  0  0
 61 40  1  0  0  0  0
 41 62  1  1  0  0  0
 63 42  1  0  0  0  0
 43 64  1  1  0  0  0
 65 44  1  0  0  0  0
 45 66  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009785

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43-,44?,45-/m1/s1

> <INCHI_KEY>
RWZGSUKHWVGIAM-AEKILHJPSA-N

> <FORMULA>
C45H87O13P

> <MOLECULAR_WEIGHT>
867.152

> <EXACT_MASS>
866.588429859

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.34599766013915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
10.772330550000003

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
228.9718000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009785

> <GENERIC_NAME>
PI(16:0/20:0)

$$$$