Mrv1652310031619522D          

 66 66  0  0  1  0            999 V2000
   12.7580    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4135   10.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9139   10.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7899   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9458   11.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8493   11.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3222   11.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   11.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4781   12.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7848   12.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8544   13.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5643   12.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0103   14.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7202   13.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3867   14.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4998   13.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6557   14.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4353   14.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912   15.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5426   15.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3707   16.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5266   16.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9190   16.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3062   17.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0749   16.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4621   17.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4512   17.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2416   18.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6071   18.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3976   19.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9835   18.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1771   19.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1394   19.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2685   21.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2039   22.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0480   21.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3330   20.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5158   20.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1510   25.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3408   25.3245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4210   24.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8008   24.7009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8809   23.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0708   23.9213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7094   20.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7362   19.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6911   25.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0708   26.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2312   24.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9906   24.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1510   22.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0212   22.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0708   21.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1126   20.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5803   22.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6717   20.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5307   23.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8008   22.5181    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4244   21.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8809   25.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5307   25.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6911   23.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6109   24.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3408   23.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607   24.0772    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 22  1  0  0  0  0
 24 21  1  0  0  0  0
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 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
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 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
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 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
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 41 49  1  6  0  0  0
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 57 39  1  0  0  0  0
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 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>
BMDB0009866

> <DATABASE_NAME>
bmdb

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

> <INCHI_KEY>
UMFZCISVEAONBN-AEKILHJPSA-N

> <FORMULA>
C45H87O13P

> <MOLECULAR_WEIGHT>
867.152

> <EXACT_MASS>
866.588429859

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.3916120055863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(hexadecanoyloxy)-3-(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>
4.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009866

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

$$$$