Mrv0541 02231222452D          

 57 56  0  0  0  0            999 V2000
   24.6270   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2166   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3322   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5115   -7.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -8.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0374   -7.3908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4445   -8.0959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6303   -6.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7425   -6.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4477   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1529   -6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8581   -7.3908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.4509   -8.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5107   -6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5632   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9364   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3654   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0798   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5088   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9378   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3667   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0812   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7957   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5101   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2246   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9391   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6535   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3680   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0825   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7970   -7.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7970   -6.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2047   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4877   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7706   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0536   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3366   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6195   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9024   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1968   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4797   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7627   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0456   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3286   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8944   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4600   -8.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -9.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0254   -8.6121    0.0000 C   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  0  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  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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  2  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  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  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
  6 40  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008721

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25-26,29,31,40,43,47H,6-7,9,11-13,15,17-19,24,27-28,30,32-39,41-42,44-46H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,26-25-,31-29-,43-40-

> <INCHI_KEY>
XUVCLJCZWPTAIO-OAKHYACESA-N

> <FORMULA>
C48H84NO7P

> <MOLECULAR_WEIGHT>
818.1568

> <EXACT_MASS>
817.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1538045145668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
9.891590400194922

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141896642

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
259.7112

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008721

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:1(9Z))

$$$$