Mrv1652310031619512D          

 66 66  0  0  1  0            999 V2000
   17.1388   11.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   15.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3223   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0161   12.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   14.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1996   12.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   14.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   13.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768   13.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   13.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706   14.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9541   14.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   12.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479   15.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8313   15.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   11.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272   14.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   11.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169   13.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   10.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231   12.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   10.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   12.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383    9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2189   11.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0549    9.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7086   10.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    8.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8107    8.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003    7.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0148    9.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2281    4.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9941    4.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5798    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120    5.7786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6977    5.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4638    6.2890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8313    9.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    9.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    3.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423    4.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    4.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8781    6.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495    6.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4437    8.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    8.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    9.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231    6.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4838    7.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816    7.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9334    7.6158    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1582   16.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   16.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    7.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8763    4.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602    5.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316    5.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    5.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8156    6.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2298    6.5952    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  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  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
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 45 37  2  0  0  0  0
 46 38  1  0  0  0  0
 39 47  1  6  0  0  0
 48 40  1  0  0  0  0
 41 49  1  1  0  0  0
 50 42  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
 54 34  1  0  0  0  0
 35 55  1  1  0  0  0
 55 37  1  0  0  0  0
 43 56  1  6  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 17  1  0  0  0  0
 59 18  1  0  0  0  0
 35 60  1  1  0  0  0
 61 38  1  0  0  0  0
 39 62  1  1  0  0  0
 63 40  1  0  0  0  0
 41 64  1  1  0  0  0
 65 42  1  0  0  0  0
 43 66  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009834

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(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/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38?,39-,40?,41-,42?,43-/m1/s1

> <INCHI_KEY>
OMXOIOYCKGNFST-ZLUUMHEQSA-N

> <FORMULA>
C43H81O13P

> <MOLECULAR_WEIGHT>
837.082

> <EXACT_MASS>
836.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.99427252146144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
9.521271563333336

> <ALOGPS_LOGS>
-5.96

> <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>
220.8864000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009834

> <GENERIC_NAME>
PI(18:1(9Z)/16:0)

$$$$