Mrv1572004261615402D          

 78 78  0  0  1  0            999 V2000
   16.1684   16.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   17.0664    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
   16.1684   17.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   14.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   18.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   14.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1684   19.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   19.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6934   19.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8684   16.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   15.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6309   14.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   12.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6309    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2974    6.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8684    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2184   10.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4059   18.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9309   18.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   20.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   18.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   19.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   17.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   17.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   14.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   16.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    9.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2974    8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM039236

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=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)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/h5,7,11,13,17-18,20-21,24-25,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,55,56)/b7-5+,13-11+,18-17+,21-20+,25-24+/t39-,42?,43-,44?,45?,46?,47-/m1/s1

> <INCHI_KEY>
YNZSTCIWFMYXJU-XIGXYIQLSA-N

> <FORMULA>
C47H81O13P

> <MOLECULAR_WEIGHT>
885.126

> <EXACT_MASS>
884.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.87288303938831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
9.851859596666667

> <ALOGPS_LOGS>
-6.27

> <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>
243.75680000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PI(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)

$$$$