Mrv0541 02231222312D          

 61 60  0  0  1  0            999 V2000
   25.0592   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3540   -8.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6488   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7644   -8.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9436   -8.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3540   -8.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4695   -7.6363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8767   -8.3414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0624   -6.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1747   -7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8799   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5851   -7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2902   -7.6363    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.8831   -8.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9429   -6.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9954   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3699   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0844   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5133   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2278   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9423   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3712   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0857   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5146   -8.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2291   -7.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2291   -6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0645   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9223   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6369   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0658   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7803   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4948   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2092   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9237   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6382   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3526   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0671   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7816   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4960   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2105   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9250   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6395   -9.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6395  -10.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4476   -8.8688    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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  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>
BMDB0008518

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H78NO8P/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/h8-11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-7,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1

> <INCHI_KEY>
PRAHGYJIPXTSPA-OWXGTRINSA-N

> <FORMULA>
C50H78NO8P

> <MOLECULAR_WEIGHT>
852.13

> <EXACT_MASS>
851.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.87268805122494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
8.57834480586159

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063968178

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745896892220329

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
274.15770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PPP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008518

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$