Mrv1652310031619502D          

 62 62  0  0  1  0            999 V2000
   10.5039    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   16.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   16.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   18.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   19.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   19.1072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5052   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6487   17.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   22.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   22.7901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7427   22.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   22.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302   21.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   21.3612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7908   17.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   17.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427   23.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   23.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   22.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   22.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   19.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   19.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   17.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   20.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6487   18.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   20.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   19.9322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   19.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   23.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   22.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   21.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   22.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   20.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   21.3612    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 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  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
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 44 36  1  0  0  0  0
 37 45  1  6  0  0  0
 46 38  1  0  0  0  0
 39 47  1  1  0  0  0
 48 40  1  0  0  0  0
 51 31  1  0  0  0  0
 51 34  1  0  0  0  0
 52 32  1  0  0  0  0
 33 53  1  1  0  0  0
 53 35  1  0  0  0  0
 41 54  1  6  0  0  0
 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 54  1  0  0  0  0
 33 56  1  1  0  0  0
 57 36  1  0  0  0  0
 37 58  1  1  0  0  0
 59 38  1  0  0  0  0
 39 60  1  1  0  0  0
 61 40  1  0  0  0  0
 41 62  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009778

> <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)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36?,37-,38?,39-,40?,41-/m1/s1

> <INCHI_KEY>
IBUKXRINTKQBRQ-RUUFGWQSSA-N

> <FORMULA>
C41H79O13P

> <MOLECULAR_WEIGHT>
811.044

> <EXACT_MASS>
810.525829602

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.73990783925751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
8.994055890000002

> <ALOGPS_LOGS>
-5.76

> <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>
210.5678000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009778

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

$$$$