Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   24.9614   -7.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2561   -8.1713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5510   -7.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6666   -8.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8458   -8.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2561   -8.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717   -7.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7789   -8.4693    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.9646   -7.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0769   -7.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7821   -7.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4873   -7.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1925   -7.7641    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.7853   -8.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8451   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8977   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560   -8.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   -7.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9850   -8.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6994   -7.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140   -8.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283   -7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429   -7.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5573   -8.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2719   -7.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9863   -7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7009   -8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4153   -7.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1299   -7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8442   -8.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588   -7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2732   -7.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9879   -8.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7022   -7.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4168   -8.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1312   -7.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1310   -6.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9663   -8.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6807   -9.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953   -8.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097   -9.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8243   -8.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387   -9.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -9.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676   -8.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6823   -9.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3967   -9.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1113   -8.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8256   -9.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5402   -8.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2546   -9.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9692   -8.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6835   -9.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3982   -8.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1126   -9.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8272   -8.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5415   -9.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5413  -10.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8096   -8.8395    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  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  2  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>
BMDB0008440

> <DATABASE_NAME>
bmdb

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

> <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/h14-17,20-23,26,28,32,34,46H,6-13,18-19,24-25,27,29-31,33,35-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,34-32-/t46-/m1/s1

> <INCHI_KEY>
RSXNDJUFSFNIRE-NYCYDASOSA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.35862368045566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.09

> <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>
2.96e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008440

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))

$$$$