Mrv0541 02231222092D          

 57 56  0  0  1  0            999 V2000
   21.4645   -9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7593   -9.4577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0541   -9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1697   -9.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3490   -9.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7593  -10.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8749   -9.0506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.2820   -9.7557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4677   -8.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5800   -8.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2852   -9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9904   -8.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6956   -9.0506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.2884   -9.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3482   -8.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4007   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7753   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3476   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7766   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4911   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2056   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9200   -9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6345   -9.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6345   -8.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1855  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0435  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7580  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1869  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9014  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3303  -10.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0448  -10.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0448  -11.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6466   -9.9198    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 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>
BMDB0008181

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/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/h8,10,14-17,20-22,24-25,27-28,30,44H,6-7,9,11-13,18-19,23,26,29,31-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,27-25-,30-28-/t44-/m1/s1

> <INCHI_KEY>
OHOPRJYYDQXYAR-VASAFESOSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45716656896661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265655313

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008181

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

$$$$