Mrv0541 02241201282D          

 57 56  0  0  0  0            999 V2000
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 31 30  1  0  0  0  0
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  5 17  1  0  0  0  0
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 43 44  2  0  0  0  0
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 48 49  1  0  0  0  0
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 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  6  1  0  0  0  0
 56 57  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011291

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3/b16-14-,19-17-,22-20-,43-40-

> <INCHI_KEY>
GCJYMGXKZROELS-ARPDTERPSA-N

> <FORMULA>
C48H90NO7P

> <MOLECULAR_WEIGHT>
824.2045

> <EXACT_MASS>
823.645490751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.42150489448696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
10.97735537019492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
256.36140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011291

> <GENERIC_NAME>
PC(P-18:1(11Z)/22:2(13Z,16Z))

$$$$