Mrv1572004261611212D          

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 68 30  1  0  0  0  0
 46 69  1  1  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM037950

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,28,30,46H,6-13,15,17-19,23,27,29,31-45H2,1-5H3/b16-14+,22-20+,25-24+,26-21+,30-28+/t46-/m1/s1

> <INCHI_KEY>
HWRNDLGQJATPMI-YEPIZTBTSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.189

> <EXACT_MASS>
835.609105731

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.28468858257861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9E)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269932

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9E)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:4(7Z,10Z,13Z,16Z)/18:1(9Z))

$$$$