Mrv1652303302019592D          

 59 58  0  0  1  0            999 V2000
    3.1382    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    8.1908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    7.5868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    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  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  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  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 17 19  1  4  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  4  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 25  1  0  0  0  0
 26 28  1  4  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 32 34  1  4  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 43 42  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49  3  1  0  0  0  0
 49  4  1  0  0  0  0
 49  5  1  0  0  0  0
 49 42  1  0  0  0  0
 50 47  2  0  0  0  0
 51 48  2  0  0  0  0
 54 44  1  0  0  0  0
 54 47  1  0  0  0  0
 55 43  1  0  0  0  0
 56 45  1  0  0  0  0
 46 57  1  6  0  0  0
 57 48  1  0  0  0  0
 58 52  2  0  0  0  0
 58 53  1  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 46 59  1  6  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CDB001037

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h15,17,20-22,26,30,32,46H,6-14,16,18-19,23-25,27-29,31,33-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
KRZVEGHGJRMPEH-YACUFSJGSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.6145462271655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
257.1395

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(octadeca-6,9,12-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001037

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/22:1(13Z))

$$$$