Mrv0541 02231222262D          

 59 58  0  0  1  0            999 V2000
   23.9788   -7.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2736   -7.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5684   -7.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6840   -7.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8633   -7.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2736   -8.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3891   -7.2729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7963   -7.9781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.9820   -6.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0943   -6.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7995   -7.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5047   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2099   -7.2729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.8027   -7.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8625   -6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9150   -7.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880   -7.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7170   -7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -7.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1460   -7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8606   -7.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5749   -7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2896   -7.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0039   -7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7185   -7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4328   -7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1474   -7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8618   -7.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5764   -7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2907   -7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7197   -7.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4343   -7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1487   -7.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485   -6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8419   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2709   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6998   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4143   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8432   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5578   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2722   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9867   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7012   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4156   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1301   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8446   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5591   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5591   -9.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0725   -8.4465    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  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  2  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  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 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008444

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,32,34,46H,6-8,10,12-13,18-19,24-25,30-31,33,35-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-/t46-/m1/s1

> <INCHI_KEY>
LFGIFMIQLQXSGT-ZECZWZEJSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.76389733915428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009640303

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.6059000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008444

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z))

$$$$