Mrv0541 02231222172D          

 57 56  0  0  1  0            999 V2000
   18.5181   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -9.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.2232   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128  -10.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284   -8.8935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3356   -9.5986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5213   -8.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   -8.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0439   -8.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   -8.8935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3419   -9.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4543   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8302   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5260  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3839  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984  -11.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7886  -10.0376    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008302

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20-22,24,44H,6-19,23,25-43H2,1-5H3/b22-20-,24-21-/t44-/m1/s1

> <INCHI_KEY>
QLEJPADMSQQACL-WWUFLCHTSA-N

> <FORMULA>
C46H88NO8P

> <MOLECULAR_WEIGHT>
814.1666

> <EXACT_MASS>
813.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.78632580109918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
10.057365055861585

> <ALOGPS_LOGS>
-7.64

> <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>
245.70430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008302

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

$$$$