Mrv1652303132023242D          

 57 56  0  0  1  0            999 V2000
   20.5118   -8.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   -8.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1014   -8.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2170   -8.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3962   -8.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   -9.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9221   -8.3434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3293   -9.0486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5150   -7.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6273   -7.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3325   -8.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0377   -7.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7428   -8.3434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.3357   -9.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3955   -7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4480   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -8.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -8.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -8.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6804   -8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3949   -8.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -8.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5384   -8.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2528   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673   -8.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -7.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3749   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9473   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0908   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5198   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9487   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6632   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3776   -9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921  -10.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7234   -9.3599    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  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>
BMDB0008179

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30,44H,6-13,18-19,23,26,29,31-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-/t44-/m1/s1

> <INCHI_KEY>
AHOMSZWEDIDNLL-SVXFTSFPSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
94.74436035063015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.72

> <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>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265655313

> <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)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008179

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))

$$$$