Mrv0541 02231221512D          

 51 50  0  0  1  0            999 V2000
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   18.2449   -8.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.7677   -8.5576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.0657   -7.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7708   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4761   -7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9753   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5477   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2622   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6911   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4057   -8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -7.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -7.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -9.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5305  -10.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9457   -8.8688    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
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 38 37  2  0  0  0  0
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 41 40  2  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
  6 49  1  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007907

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h13-16,19-20,38H,6-12,17-18,21-37H2,1-5H3/b15-13-,16-14-,20-19-/t38-/m1/s1

> <INCHI_KEY>
FLXFESILEUFIBE-SHAXIEEXSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
727.9912

> <EXACT_MASS>
727.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
86.6630458145803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
7.028031409194918

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
219.21490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007907

> <GENERIC_NAME>
PC(14:1(9Z)/18:2(9Z,12Z))

$$$$