Mrv1572004261611482D          

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  6  1  1  0  0  0  0
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  9  7  1  0  0  0  0
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 49  5  1  0  0  0  0
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 50 47  2  0  0  0  0
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 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 17  1  0  0  0  0
 60 19  1  0  0  0  0
 46 61  1  1  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM038079

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17+/t46-/m1/s1

> <INCHI_KEY>
VFARCRWDZSHCMO-RUDIIVENSA-N

> <FORMULA>
C48H94NO8P

> <MOLECULAR_WEIGHT>
844.253

> <EXACT_MASS>
843.671705989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
107.76870899186531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
11.308424042528252

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
253.78970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(24:0/16:1(9Z))

$$$$