Mrv1572004261609372D          

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 63 27  1  0  0  0  0
 64 29  1  0  0  0  0
 42 65  1  6  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
CHEM037397

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,42H,6-8,10,12-14,19-20,22,24-26,28,30-41H2,1-5H3/b11-9+,17-15+,18-16+,23-21+,29-27+/t42-/m1/s1

> <INCHI_KEY>
QAMLWHXIPWZMCT-SKMFBKLDSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.081

> <EXACT_MASS>
779.546505474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.6781572578662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
239.85210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))

$$$$