Mrv1652310031619522D          

 78 78  0  0  1  0            999 V2000
    9.8088   15.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    9.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   15.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   14.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   11.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   13.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   11.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734   13.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433   12.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   12.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056   11.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   11.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   11.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   11.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207   10.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443   11.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    9.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6798    9.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884    8.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    7.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    7.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207    6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    6.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2766    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411    3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    3.9978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4702    5.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529    5.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -0.5013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7130   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    0.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9831    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    0.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8465    4.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    5.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -1.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430    1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6835    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293    1.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175    2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088    4.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    1.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    1.8374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   12.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   13.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   11.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   12.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   10.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   10.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2766    9.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    9.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1475   11.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4593    9.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    3.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932   -1.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734   -0.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    0.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    1.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009855

> <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)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,39,42-47,50-54H,3-10,15-16,20,23,25-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-,24-22-/t39-,42?,43-,44?,45-,46?,47-/m1/s1

> <INCHI_KEY>
WMVAOBOFQHVKTL-DSQBOLGISA-N

> <FORMULA>
C47H81O13P

> <MOLECULAR_WEIGHT>
885.126

> <EXACT_MASS>
884.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.91040456475321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
9.851859596666667

> <ALOGPS_LOGS>
-6.22

> <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>
5.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-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>
BMDB0009855

> <GENERIC_NAME>
PI(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))

$$$$