Mrv1572004261618462D          

 67 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM039881

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=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/C42H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23,25,39-40,43-44H,3-5,7,9-10,15-16,21-22,24,26-38H2,1-2H3,(H,47,48)/b8-6+,13-11-,14-12+,19-17-,20-18+,25-23+/t39-,40+/m0/s1

> <INCHI_KEY>
DNEIBWIGGRQBMO-BBLIGVCCSA-N

> <FORMULA>
C42H71O10P

> <MOLECULAR_WEIGHT>
766.994

> <EXACT_MASS>
766.478485484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.05942795214347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(6E,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
10.543796239333334

> <ALOGPS_LOGS>
-6.75

> <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>
220.41250000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(6E,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

$$$$