Mrv0541 02251208242D          

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    9.6116   -3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  7  9  2  0  0  0  0
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 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013444

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,33,35,47H,6-14,16,18-19,24-26,28,30-32,34,36-46H2,1-5H3/b17-15-,22-20-,23-21-,29-27-,35-33-/t47-/m1/s1

> <INCHI_KEY>
UNAQSIZPRIMCTB-QXUJVPJQSA-N

> <FORMULA>
C48H88NO7P

> <MOLECULAR_WEIGHT>
822.1886

> <EXACT_MASS>
821.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.31632537749942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-en-1-yloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
10.241533011861586

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
258.5015

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-en-1-yloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013444

> <GENERIC_NAME>
PC(o-20:1(11Z)/20:4(8Z,11Z,14Z,17Z))

$$$$