Mrv1572004261609332D          

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M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM037377

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
GLPAGCOJQYNMCC-SFJYSMSBSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.189

> <EXACT_MASS>
835.609105731

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.33590375652638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969666

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$