Mrv0541 02231222252D          

 57 56  0  0  1  0            999 V2000
   24.5976   -7.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   -7.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1872   -7.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3027   -7.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4820   -7.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   -8.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0079   -7.5774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4151   -8.2825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6008   -6.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7131   -7.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4182   -7.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1234   -7.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8286   -7.5774    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.4214   -8.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4812   -6.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5338   -7.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924   -7.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9068   -7.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214   -7.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358   -7.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0504   -7.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7647   -7.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4793   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1937   -7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9083   -7.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227   -7.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373   -7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0516   -7.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7662   -7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4805   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1951   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9095   -7.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6241   -7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3385   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0531   -7.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7674   -7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672   -6.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4607   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1752   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6042   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3187   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0331   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4621   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3200   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7489   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4634   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1779   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1779  -10.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4948   -8.5938    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
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008435

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29-32,44H,6-13,18-19,23,27-28,33-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,26-25-,31-29-,32-30-/t44-/m1/s1

> <INCHI_KEY>
KNNYOEIGYCQIJO-MFOCWYKOSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.78245774710089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219937966388

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008435

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))

$$$$