Mrv0541 02231222242D          

 61 60  0  0  1  0            999 V2000
   20.5118   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   -9.2711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1014   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2170   -9.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3962   -9.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066  -10.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9221   -8.8640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3293   -9.5692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5150   -8.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6273   -8.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3325   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0377   -8.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7428   -8.8640    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.3357   -9.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3955   -8.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4480   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6804   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3949   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5384   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2528   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673   -9.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -8.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3749  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9473  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0908  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9487  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6632  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3776  -10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921  -11.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5957   -9.8510    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  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  2  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  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>
BMDB0008415

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,28,30,48H,6-13,18-19,24-27,29,31-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,30-28-/t48-/m1/s1

> <INCHI_KEY>
UPPLKKOOULIOMN-KTBPUXGBSA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.30429207681074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008415

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/22:2(13Z,16Z))

$$$$