Mrv0541 02241201292D          

 56 55  0  0  1  0            999 V2000
   19.1958   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4905   -9.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7854   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9009   -9.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0802   -9.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061   -8.8051    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0132   -9.5102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1990   -8.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3112   -8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7216   -8.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4268   -8.8051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0196   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   -7.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1320   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8065   -9.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1520   -9.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3631   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6461   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9290   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2120   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4950   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7779   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0608   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6381   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6617  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3762   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0906   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8051  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5196   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9486   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6630  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3775   -9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920  -11.0885    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  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  1  0  0  0  0
 27 26  2  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
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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  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 16  1  0  0  0  0
 55 56  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011320

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,41-38-/t45-/m1/s1

> <INCHI_KEY>
KMIAOCFPRZDKBX-NDLZGGRQSA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.1195

> <EXACT_MASS>
791.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.23836518007016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
9.364374726861588

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588992

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
249.39260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011320

> <GENERIC_NAME>
PC(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

$$$$