Mrv0541 02231222392D          

 59 58  0  0  1  0            999 V2000
   19.1229   -2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4176   -3.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7124   -2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8280   -3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0072   -3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4176   -4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5332   -2.9793    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9404   -3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1261   -2.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2384   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9435   -2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6487   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3539   -2.9793    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9467   -3.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0065   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0591   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5583   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1308   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5597   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   -5.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2067   -4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5770   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5783   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2928   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2928   -2.1489    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
  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
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 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  6 34  1  0  0  0  0
  2 36  1  1  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  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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 58  1  0  0  0  0
 58  5  1  0  0  0  0
 58 59  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008630

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,28,30,46H,6-13,15,17-19,23,27,29,31-45H2,1-5H3/b16-14-,22-20-,25-24-,26-21-,30-28-/t46-/m1/s1

> <INCHI_KEY>
HWRNDLGQJATPMI-IJJPCNHRSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.937967614853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269932

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008630

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

$$$$