Mrv1652303132023232D          

 57 56  0  0  1  0            999 V2000
   21.3089  -10.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036  -10.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8984  -10.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0141  -10.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932  -10.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036  -11.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7194  -10.2496    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1265  -10.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3123   -9.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4245   -9.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1298  -10.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8350   -9.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5403  -10.2496    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.1331  -10.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1930   -9.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2455  -10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752  -10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043  -10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6189  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3334  -10.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0479  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7625  -10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1915  -10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9061  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206  -10.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3351  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0497  -10.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7641  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4787  -10.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4787   -9.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6003  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0293  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4584  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8874  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6020  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3165  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0311  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7455  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4601  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1746  -11.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8891  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8891  -12.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5205  -11.1482    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  1  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  2  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>
BMDB0008178

> <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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <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/h15,17,20-22,24-25,27-28,30-31,33,44H,6-14,16,18-19,23,26,29,32,34-43H2,1-5H3/b17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1

> <INCHI_KEY>
ZHAKGAMMEBQJPE-VLILCDILSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.04903894800157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.78

> <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>
1.8550572064466957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744218203270195

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.17070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008178

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

$$$$