Mrv1652303132023232D          

 59 58  0  0  1  0            999 V2000
   18.3314  -10.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262  -11.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9210  -10.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0366  -11.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2159  -11.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262  -12.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7417  -10.8970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1489  -11.6022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3346  -10.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4469  -10.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1521  -10.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8573  -10.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625  -10.8970    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1553  -11.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2151  -10.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2676  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856  -10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145  -10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9290  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435  -10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0725  -10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7869  -11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014  -10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014  -10.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248  -12.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3394  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0538  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1973  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9117  -12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9117  -13.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4841  -11.7269    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  1  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  1  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  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008121

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/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/h14,16,20-22,24-26,29,31,35,37,46H,6-13,15,17-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,26-21-,31-29-,37-35-/t46-/m1/s1

> <INCHI_KEY>
FBWAPFMKODNGIU-IMCFLUOMSA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.98342570419754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
9.498815759194922

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692035

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008121

> <GENERIC_NAME>
PC(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$