Mrv1652310031619532D          

 80 80  0  0  1  0            999 V2000
    9.7119    3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037    2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    7.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0232    2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149    2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    6.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3345    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    6.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8262    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    6.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    5.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7932    2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1210    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    4.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9571    4.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7766    4.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0232    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2684    4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8428    6.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0879    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706    7.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4157    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901    7.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9240    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    8.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2518    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1375    8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7601   10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4323   10.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0879    8.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2849    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6518   12.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8948   13.1688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7465   12.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2323   12.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0840   11.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3270   11.8575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9075    8.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7766    8.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3143   13.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5036   11.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4753   13.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2353   12.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1504   12.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5962    8.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5796   10.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6127    9.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6645   11.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9075   11.6936    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1375    1.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2849    2.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9405    3.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    4.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4653    5.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1044    5.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5796    3.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2353    5.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2518   10.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5572   13.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009898

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)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/h11,13,17-20,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,20-18-,25-23-,31-29-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
RTWKIHCPJYUXKC-GDXPZMIRSA-N

> <FORMULA>
C49H85O13P

> <MOLECULAR_WEIGHT>
913.18

> <EXACT_MASS>
912.572779795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
105.3132428061248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
10.740996926666668

> <ALOGPS_LOGS>
-6.47

> <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>
252.9588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009898

> <GENERIC_NAME>
PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))

$$$$