Mrv1572004261615392D          

 78 78  0  0  1  0            999 V2000
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   -0.1743   16.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1086   16.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM039231

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H87O13P/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/h5,7,11,13,17,19,21-22,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-40H2,1-2H3,(H,57,58)/b7-5+,13-11+,19-17+,22-21+/t41-,44?,45-,46?,47?,48?,49-/m1/s1

> <INCHI_KEY>
AAYSYQLAQZJKRL-WCFAWADPSA-N

> <FORMULA>
C49H87O13P

> <MOLECULAR_WEIGHT>
915.196

> <EXACT_MASS>
914.588429859

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
107.48843550969644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.88

> <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>
251.84220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyloxy]-2-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PI(22:4(10Z,13Z,16Z,19Z)/18:0)

$$$$