Mrv0541 02231222342D          

 57 56  0  0  0  0            999 V2000
   18.7636   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0584   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3532   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4687   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0584  -10.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1739   -9.5711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5811  -10.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7668   -8.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8791   -9.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5842   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2895   -9.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9946   -9.5711    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.5875  -10.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6473   -8.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6998   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3612   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7902   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5046   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9336   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9336   -8.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3413  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6243  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9072  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0390  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3334  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620  -10.7925    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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  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  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>
BMDB0008557

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO7P/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/h21,23,40,43,47H,6-20,22,24-39,41-42,44-46H2,1-5H3/b23-21-,43-40-

> <INCHI_KEY>
BVFRKPUIHULJTC-YMTIIJDJSA-N

> <FORMULA>
C48H94NO7P

> <MOLECULAR_WEIGHT>
828.2362

> <EXACT_MASS>
827.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.86953737898246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(docosanoyloxy)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
11.701198683528258

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
254.12820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008557

> <GENERIC_NAME>
PC(22:0/P-18:1(9Z))

$$$$