Mrv1652310031619532D          

 82 82  0  0  1  0            999 V2000
   11.5124   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   12.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6546   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2256   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5099    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9388    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6533    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9401   12.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   12.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7954    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9072    2.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009885

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\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/C49H83O13P/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/h12,14,17-20,23-26,29,31,41,44-49,52-56H,3-11,13,15-16,21-22,27-28,30,32-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
RGZYFATUHIIIGY-TXCAIENKSA-N

> <FORMULA>
C49H83O13P

> <MOLECULAR_WEIGHT>
911.164

> <EXACT_MASS>
910.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.62340926799519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
10.379075270000001

> <ALOGPS_LOGS>
-6.40

> <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>
254.0754000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009885

> <GENERIC_NAME>
PI(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

$$$$