Mrv1652310031619532D          

 76 76  0  0  1  0            999 V2000
   18.6013   11.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   16.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8713   12.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   16.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3312   13.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   15.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6013   13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   15.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   14.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   15.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3312   15.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   15.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7911   15.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   14.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9810   15.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   14.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409   16.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6308   16.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3607   15.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   14.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506   15.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105   15.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806   16.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0695   14.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7405   17.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   13.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9303   17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4198   13.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603   16.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598   12.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   15.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700   13.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9303   14.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101   12.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7405   12.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105   11.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   12.1423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4704   14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202   12.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3380    9.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9616   10.2938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5584   10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8057   11.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4025   10.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0262   11.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2806   14.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3902   13.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4939    8.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7412   10.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9348    9.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4293   11.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6230   11.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3607   13.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   12.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   13.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8206   11.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603   11.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702   12.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0907   12.4542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1414   15.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   16.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7110   17.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0907   16.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0907   14.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   16.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105   18.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3902   17.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806   12.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1175    9.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853   10.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7789   10.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1821   10.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2466   11.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6498   11.9141    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  2  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
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 27 25  1  0  0  0  0
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 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
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 48 40  2  0  0  0  0
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 69 29  1  0  0  0  0
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 71 42  1  0  0  0  0
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 75 46  1  0  0  0  0
 47 76  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009894

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=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)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45-,46?,47-/m1/s1

> <INCHI_KEY>
CBYJKEBKBMWPMN-ZXCZQNRDSA-N

> <FORMULA>
C47H83O13P

> <MOLECULAR_WEIGHT>
887.142

> <EXACT_MASS>
886.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.05336969277545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
10.213781253333337

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462031275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
242.64020000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009894

> <GENERIC_NAME>
PI(20:4(5Z,8Z,11Z,14Z)/18:0)

$$$$