Mrv1572004261611012D          

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 55 54  1  0  0  0  0
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 67 33  1  0  0  0  0
 68 38  1  0  0  0  0
 69 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM037843

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C([H])=C(/[H])CCCCCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8+,16-14+,19-17+,22-20+,27-25+,33-31+,41-38+

> <INCHI_KEY>
WDNOQSUMHJTAOV-MVFCQVHISA-N

> <FORMULA>
C46H80NO7P

> <MOLECULAR_WEIGHT>
790.12

> <EXACT_MASS>
789.567240918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.4214210970942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
9.002453070194921

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927942

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
250.50920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))

$$$$