Mrv1652303132023252D          

 55 54  0  0  1  0            999 V2000
   25.6092   -8.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -8.6916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1988   -8.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -8.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4936   -8.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -9.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0195   -8.2845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4267   -8.9897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.6124   -7.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7247   -7.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4298   -8.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1350   -7.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8402   -8.2845    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.4330   -8.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4928   -7.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5454   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0619   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7764   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4909   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2054   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6343   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3488   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0633   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7778   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4923   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2067   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9212   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6357   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3501   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0646   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7791   -8.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7791   -7.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9014   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3303   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0448   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1882   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9027   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3316   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0461   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4750   -9.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1895   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1895  -10.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8797   -9.3894    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  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008496

> <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)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,28,30,42H,6-7,9,11-13,15,18,22,24,26-27,29,31-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-,30-28-/t42-/m1/s1

> <INCHI_KEY>
SHMZMMGXODYRCN-MHDABRLVSA-N

> <FORMULA>
C44H76NO8P

> <MOLECULAR_WEIGHT>
778.0499

> <EXACT_MASS>
777.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.86255626595221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.7205410991949215

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
240.96870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-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>
BMDB0008496

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))

$$$$