Mrv0541 02231222442D          

 61 60  0  0  1  0            999 V2000
   24.2851   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5798   -8.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8746   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9903   -8.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1694   -8.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5798   -9.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6955   -8.0396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.1027   -8.7448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.2884   -7.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4007   -7.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1059   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8112   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5164   -8.0396    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.1092   -8.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1691   -7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2217   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7369   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4515   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1660   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8805   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5950   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3096   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0241   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7386   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4531   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8821   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3112   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0257   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7403   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4548   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4548   -7.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4328   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8619   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5763   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2909   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0054   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4344   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8635   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5781   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2926   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0071   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7216   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4362   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1506   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8652   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8652  -10.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5654   -9.3017    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  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008707

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@]([H])(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/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,48H,6-7,12-13,18-19,24,26,28,33-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-/t48-/m1/s1

> <INCHI_KEY>
VJMCFGCLCBZMER-GAIPNGGPSA-N

> <FORMULA>
C50H82NO8P

> <MOLECULAR_WEIGHT>
856.1617

> <EXACT_MASS>
855.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.08933428043775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
9.302188119194923

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593162931035

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
271.9245000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008707

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

$$$$