Mrv1572004261615402D          

 80 80  0  0  1  0            999 V2000
   18.1888   21.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   16.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3786   21.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   16.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8385   22.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0284   22.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   15.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4883   22.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   15.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6782   22.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   15.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3280   23.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9777   21.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5178   20.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7667   14.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7879   19.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5178   18.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   13.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   18.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4377   17.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   13.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   17.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4672   13.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   16.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073   12.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2478   15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7879   12.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6058    9.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4377   13.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413    8.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9822    9.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4768   11.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704   11.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3585   12.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2478   13.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8681   11.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   11.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177   12.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1381   12.3633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081   21.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081   24.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5980   21.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   22.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3280   20.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4377   19.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579   17.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1676   19.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7879   17.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976   16.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3280   12.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6327   10.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM039235

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([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)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,41,44-49,52-56H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3,(H,57,58)/b13-11+,19-17+,22-21+,27-25+,33-31+/t41-,44?,45-,46?,47?,48?,49-/m1/s1

> <INCHI_KEY>
GBJROMSEYGIAPN-PTDRYBRFSA-N

> <FORMULA>
C49H85O13P

> <MOLECULAR_WEIGHT>
913.18

> <EXACT_MASS>
912.572779795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
105.16563927935863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
10.740996926666668

> <ALOGPS_LOGS>
-6.49

> <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>
252.95880000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PI(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)

$$$$