Mrv0541 02231222012D          

 55 54  0  0  1  0            999 V2000
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    8.1479   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5782   -7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  6  0  0  0
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  7  9  2  0  0  0  0
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  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008071

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21,23,42H,6-15,17,19-20,22,24-41H2,1-5H3/b18-16-,23-21-/t42-/m1/s1

> <INCHI_KEY>
FOECFSINPHCSNE-IYXNDCFRSA-N

> <FORMULA>
C44H84NO8P

> <MOLECULAR_WEIGHT>
786.1134

> <EXACT_MASS>
785.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.56605968060109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
236.50230000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008071

> <GENERIC_NAME>
PC(18:1(11Z)/18:1(9Z))

$$$$