Mrv1652310031619522D          

 80 80  0  0  1  0            999 V2000
   10.6954   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    5.4138    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
   17.8401    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   12.0138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6967   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   16.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4572   15.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   15.5052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0447   14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   14.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4112   10.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   10.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4572   16.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   16.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   15.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   15.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4572   14.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   14.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   14.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   10.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   13.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   11.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   14.0763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    1.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256    2.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    4.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   16.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   16.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   14.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   15.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   14.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   14.7908    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 12 10  1  0  0  0  0
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 33 31  1  0  0  0  0
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 49 80  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009857

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41,44-49,52-56H,3-10,15-16,20,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
YBQOXVKCPRSOSB-CVUWZPHXSA-N

> <FORMULA>
C49H85O13P

> <MOLECULAR_WEIGHT>
913.18

> <EXACT_MASS>
912.572779795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
105.43184574607236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
10.740996926666668

> <ALOGPS_LOGS>
-6.43

> <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>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009857

> <GENERIC_NAME>
PI(18:2(9Z,12Z)/22:3(10Z,13Z,16Z))

$$$$