Mrv1652310031619542D          

 78 78  0  0  1  0            999 V2000
   18.9683   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   13.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1674   12.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   13.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9386   11.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1378   11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   13.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9090   10.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1081   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   12.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5361   11.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   12.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7649   12.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420   12.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5657   12.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7946   13.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2225   13.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4513   14.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8793   15.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0784   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5064   15.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7056   15.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149   11.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768   14.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869   11.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6759   14.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878   11.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471   13.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   10.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606   11.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8200   13.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327   10.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7352   11.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0784    9.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5064   10.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3920   12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217    5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0161    6.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6290    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8180    6.8117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4309    6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0254    7.0405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1929   12.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3623   11.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6198    4.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8088    5.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0346    5.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4125    7.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6382    6.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0161    8.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9937    7.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1632   11.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8496    9.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7056   10.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272    7.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217    8.4134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.8793    9.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9640   11.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3369   11.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5954   13.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2522   14.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1081   15.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7352   16.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   15.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   14.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6462   13.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3073   10.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2143    5.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106    6.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364    5.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2235    6.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2327    7.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6198    7.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009916

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CCCCC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=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/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(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)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,29,31,39,42-47,50-54H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43-,44?,45-,46?,47-/m1/s1

> <INCHI_KEY>
RQOVEBMFWCAUPR-FGGALOIRSA-N

> <FORMULA>
C47H81O13P

> <MOLECULAR_WEIGHT>
885.126

> <EXACT_MASS>
884.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.44911345210969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
9.851859596666667

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552461986493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
243.7568000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009916

> <GENERIC_NAME>
PI(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)

$$$$