Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   24.6288   -8.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9236   -8.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2183   -8.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3341   -8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5132   -8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9236   -9.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0393   -8.1280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4465   -8.8332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6322   -7.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7445   -7.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   -8.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1550   -7.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8602   -8.1280    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.4530   -8.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5129   -7.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5654   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5097   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2243   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9387   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3678   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0823   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7970   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5114   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2260   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9405   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6550   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3695   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0841   -8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7985   -8.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7985   -7.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7766   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9201   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6347   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3492   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0638   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7783   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4928   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2074   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9219   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6365   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3510   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0655   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7800   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4946   -9.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2090   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2090  -10.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8405   -9.2133    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  2  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  2  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
 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  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  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 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>
BMDB0008505

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26,28,32,34,46H,6-7,9,11-13,15,17-19,24-25,27,29-31,33,35-45H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,28-26-,34-32-/t46-/m1/s1

> <INCHI_KEY>
OHMVGNUFBRUROI-JNOZGJMASA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.3409575483164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.14

> <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>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008505

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z))

$$$$