Mrv0541 02231222382D          

 57 56  0  0  0  0            999 V2000
   24.9020   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1968   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4916   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7865   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1968   -8.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3123   -7.0863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7195   -7.7915    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.9052   -6.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0175   -6.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7227   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4279   -6.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1331   -7.0863    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.7259   -7.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7857   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8382   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9259   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0693   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9272   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4996   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2141   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9286   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6430   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3575   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -6.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4797   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7627   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0456   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3286   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8945   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1774   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4718   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7547   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0376   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3206   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6036   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1694   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4524   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350   -8.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0179   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -8.7157    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  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  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 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  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
  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>
BMDB0008620

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO7P/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/h14,16,20,22,40,43,47H,6-13,15,17-19,21,23-39,41-42,44-46H2,1-5H3/b16-14-,22-20-,43-40-

> <INCHI_KEY>
WTPAHBSLQUJOMF-DJBJHQTKSA-N

> <FORMULA>
C48H92NO7P

> <MOLECULAR_WEIGHT>
826.2203

> <EXACT_MASS>
825.661140815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.70243620965971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
11.339277026861591

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
255.24480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008620

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/P-18:0)

$$$$