Mrv1652305221922352D          

 56 55  0  0  1  0            999 V2000
    6.1203    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0244    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    9.9217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0244    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    9.3177    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3099    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    8.4927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  4  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 16 18  1  4  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  4  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  4  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 28 30  1  4  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
 34 36  1  4  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45 38  1  0  0  0  0
 46  3  1  0  0  0  0
 46  4  1  0  0  0  0
 46  5  1  0  0  0  0
 46 39  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 51 41  1  0  0  0  0
 51 44  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 43 54  1  1  0  0  0
 54 45  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 43 56  1  1  0  0  0
M  CHG  2  46   1  50  -1
M  END
> <DATABASE_ID>
FDB025150

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/t43-/m1/s1

> <INCHI_KEY>
GEINPYKZLFHHIL-VZUYHUTRSA-N

> <FORMULA>
C45H78NO8P

> <MOLECULAR_WEIGHT>
792.0765

> <EXACT_MASS>
791.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.50806599757414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(pentadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.165109764194918

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969666

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
245.56970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(pentadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025150

> <GENERIC_NAME>
PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$