Mrv1652310031619522D          

 80 80  0  0  1  0            999 V2000
   15.1734    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9836    7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3633    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937    7.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338    6.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0131    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0637    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4730    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536    5.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628    3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9836    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5236    4.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3928    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527    5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8739    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6840    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9329    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9540    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029    7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7642    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0131    7.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342    5.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    8.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4941    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932    8.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7642    7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3633    9.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241    7.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734    9.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4941    8.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4435   10.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9540    9.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536   10.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   10.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038   11.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6840   12.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4140   12.1535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5236   11.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6840   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4147   15.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6351   15.4888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5706   14.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0115   14.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9469   13.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1674   14.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9836   11.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8739   10.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0383   15.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4792   16.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3501   14.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319   15.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1028   13.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9846   14.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342   14.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338   11.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4941   13.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9540   11.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5437   13.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7642   13.8686    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1439    7.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038    5.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734    4.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536    3.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    5.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038    3.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    7.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3043    4.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8444    6.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8739   12.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2587   16.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8556   15.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7265   13.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7910   14.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3233   13.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3878   14.4086    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
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 12 10  1  0  0  0  0
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 49 80  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009874

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,41,44-49,52-56H,3-5,7,9-11,13,15-16,21-23,25,27-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,19-17-,20-18-,26-24-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
QUFNTZNEDJYRSX-PANYLOMWSA-N

> <FORMULA>
C49H85O13P

> <MOLECULAR_WEIGHT>
913.18

> <EXACT_MASS>
912.572779795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.2833915995219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
10.740996926666668

> <ALOGPS_LOGS>
-6.45

> <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>
252.95880000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009874

> <GENERIC_NAME>
PI(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

$$$$