Mrv1652310031619512D          

 78 78  0  0  1  0            999 V2000
   22.1924   10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109   10.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523    9.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0910    9.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5721   10.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6311   10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7620   10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413   10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219   10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4919    9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7915   10.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3021    9.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3316   11.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5721    8.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1417   11.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823    8.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9223    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7325    8.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2726    9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6818   11.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0025   10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4919   11.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5426   10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0320   12.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3527   10.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422   12.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6228    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823   12.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4329    9.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1924   12.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9730   10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7325   13.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7030   11.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5426   13.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2431   11.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4329   14.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7831   14.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2431   13.9753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0827   13.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9730   12.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1975   17.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5739   17.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.0416   16.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7943   17.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2621   16.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6384   16.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8127   14.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1629   12.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9771   17.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7298   18.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6653   15.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1707   17.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1062   15.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8928   15.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5471   14.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8928   13.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5131   15.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5131   13.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8589   16.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7030   15.5345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.4118   10.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9519    8.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0320    7.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0025    8.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0827    9.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2726   11.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8928   11.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9730   14.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3534   17.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9502   18.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857   15.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4180   16.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4825   15.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0148   17.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009818

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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/C49H87O13P/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/h11,13,17,19,21-22,26,28,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
YHRFCKNOQBDBPJ-LVLKKEPPSA-N

> <FORMULA>
C49H87O13P

> <MOLECULAR_WEIGHT>
915.196

> <EXACT_MASS>
914.588429859

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.31577500559229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
11.102918583333338

> <ALOGPS_LOGS>
-6.53

> <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>
251.8422000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009818

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

$$$$