Mrv1652303132023262D          

 57 56  0  0  1  0            999 V2000
   20.4544   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7491   -8.6627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0439   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1596   -8.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3387   -8.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7491   -9.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8648   -8.2556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2721   -8.9609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.4577   -7.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5701   -7.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2752   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9805   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6857   -8.2556    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.2785   -8.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3384   -7.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3910   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4789   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9079   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6224   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0514   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7660   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4806   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1950   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9097   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6241   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6241   -7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8894   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6038   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0329   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4620   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1765   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6055   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3201   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0346   -9.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0346  -10.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8134   -9.4588    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  1  0  0  0  0
 43 44  1  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008693

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](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)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,44H,6-7,9,11-13,15,18,22,25-26,29-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,28-27-/t44-/m1/s1

> <INCHI_KEY>
XVZHRLZRCCOROP-CIWMBDKCSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.52597004558527

> <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-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269932

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.17070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008693

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

$$$$