Mrv1652303132023242D          

 57 56  0  0  1  0            999 V2000
   20.8458   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1405   -9.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4354   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5509   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7302   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1405  -10.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2561   -8.8935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6633   -9.5986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8490   -8.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9613   -8.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3716   -8.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0768   -8.8935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.6696   -9.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7294   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7820   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7276   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0144   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7289   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4434   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5868   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3013   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0157   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0157   -8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1379  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9958  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7103  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4247  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1392  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8537  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5682  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2827  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9971  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7116  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4261  -10.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4261  -11.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2439  -10.0376    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  1  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  1  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
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008403

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
RIDIYDAFPMEWTP-AFNUAFPGSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.40583747011301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237415283

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.17070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008403

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

$$$$