Mrv0541 02231222042D          

 57 56  0  0  1  0            999 V2000
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   17.6851   -9.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.5058   -9.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2110   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3266   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4156   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2734   -9.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880   -9.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024   -9.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4169   -9.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314   -9.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8459   -9.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5603   -9.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3956  -10.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099  -11.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246  -10.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389  -11.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9678  -11.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5430  -10.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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  5 34  1  0  0  0  0
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 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008111

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24,44H,6-13,15,17-19,23,25-43H2,1-5H3/b16-14-,22-20-,24-21-/t44-/m1/s1

> <INCHI_KEY>
MGYXVNKVMWUCEN-UETRTARBSA-N

> <FORMULA>
C46H86NO8P

> <MOLECULAR_WEIGHT>
812.1507

> <EXACT_MASS>
811.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.8964559441416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
9.695443399194918

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
246.82090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008111

> <GENERIC_NAME>
PC(18:1(9Z)/20:2(11Z,14Z))

$$$$