Mrv0541 02231222302D          

 57 56  0  0  1  0            999 V2000
   23.8922   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1869   -8.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4817   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5974   -8.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7765   -8.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1869   -9.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3026   -8.0396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7098   -8.7448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.8955   -7.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0078   -7.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7131   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4183   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1236   -8.0396    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7164   -8.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7762   -7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8287   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3440   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0585   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4875   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9166   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6311   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3456   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0602   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7747   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4893   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2039   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9183   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6329   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3474   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0619   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0619   -7.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4689   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1835   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6126   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3271   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0416   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7561   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4707   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1852   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8998   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6143   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3288   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0434   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7579   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4724   -9.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4724  -10.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1333   -9.2722    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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  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
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008500

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\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/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,30,32,44H,6-7,9,11-13,18-19,23,27-29,31,33-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1

> <INCHI_KEY>
QLOSWBMEWOBGRF-WCDBWOAWSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.92259181184438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
8.247756772528257

> <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>
-6.744219009617128

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008500

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z))

$$$$