Mrv1572004261618472D          

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M  END
> <DATABASE_ID>
CHEM039883

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,41-42,45-46H,3-10,15-16,20,23,26,28-40H2,1-2H3,(H,49,50)/b13-11+,14-12+,19-17+,21-18+,24-22+,27-25+/t41-,42+/m0/s1

> <INCHI_KEY>
PGUFYFFTFKQUSX-SUOFAIKSSA-N

> <FORMULA>
C44H75O10P

> <MOLECULAR_WEIGHT>
795.048

> <EXACT_MASS>
794.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.56476073865048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
11.432933569333336

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908382

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
229.61450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

$$$$