Mrv0541 02231222272D          

 55 54  0  0  1  0            999 V2000
   24.3833   -6.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6781   -7.3761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9728   -6.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0886   -7.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2677   -7.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6781   -8.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7937   -6.9690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2010   -7.6742    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.3866   -6.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4990   -6.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2042   -6.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9095   -6.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6147   -6.9690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.2075   -7.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2674   -6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3199   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5497   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2642   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9787   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6932   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4078   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8368   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2659   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9804   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6950   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4094   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1240   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8386   -7.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5530   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5530   -6.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3893   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2474   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9618   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6764   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3909   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8200   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5345   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2490   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9635   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9635   -9.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3493   -8.0150    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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  2  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  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  1  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008463

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-/t42-/m1/s1

> <INCHI_KEY>
YZVMADINWPHQBY-HVRDEFPWSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.24288339947401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
239.85210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008463

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))

$$$$