Mrv1652310031619532D          

 82 82  0  0  1  0            999 V2000
    6.2879   10.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    8.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   11.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    9.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   10.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   11.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    9.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   11.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    8.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   10.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   10.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    8.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   10.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    9.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   10.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5620    8.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    8.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    9.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4170    8.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2611    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8847    7.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0029    4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7661   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5997    4.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9493    9.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    7.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    9.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    7.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   10.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0943   10.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6751    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    6.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3416    9.0499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009911

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CC)=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC\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/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41,44-49,52-56H,3-5,7,9-10,15-16,20,24-40H2,1-2H3,(H,57,58)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-/t41-,44?,45-,46?,47-,48?,49-/m1/s1

> <INCHI_KEY>
OMBBFDFDCMFWTB-FCBCBRTASA-N

> <FORMULA>
C49H83O13P

> <MOLECULAR_WEIGHT>
911.164

> <EXACT_MASS>
910.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.4747711059023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
10.379075270000001

> <ALOGPS_LOGS>
-6.37

> <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>
254.0754000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009911

> <GENERIC_NAME>
PI(22:3(10Z,13Z,16Z)/18:3(9Z,12Z,15Z))

$$$$