Mrv1572004261609342D          

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 51  4  1  0  0  0  0
 51  5  1  0  0  0  0
 51 44  1  0  0  0  0
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 53 50  2  0  0  0  0
 56 46  1  0  0  0  0
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 57 45  1  0  0  0  0
 58 47  1  0  0  0  0
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 60 58  1  0  0  0  0
 61 20  1  0  0  0  0
 62 22  1  0  0  0  0
 48 63  1  6  0  0  0
M  CHG  2  51   1  55  -1
M  END
> <DATABASE_ID>
CHEM037381

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20+/t48-/m1/s1

> <INCHI_KEY>
PAHPUCKPYBHMBM-DAIYGRHFSA-N

> <FORMULA>
C50H98NO8P

> <MOLECULAR_WEIGHT>
872.307

> <EXACT_MASS>
871.703006118

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
111.83706615914731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(octadecanoyloxy)-2-[(15E)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
12.197561372528254

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
262.9917

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-(octadecanoyloxy)-2-[(15E)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:0/24:1(15Z))

$$$$