Mrv0541 02231222302D          

 59 58  0  0  1  0            999 V2000
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   23.8923   -8.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.3027   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4820   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   -9.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0079   -7.9801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4151   -8.6852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.7131   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4182   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1234   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6214   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4793   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1938   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9083   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7662   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4807   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1951   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6241   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7675   -7.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3173   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4608   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1752   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6042   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1779   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1779  -10.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7699   -9.0849    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
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 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>
BMDB0008507

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(=O)O[C@]([H])(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

> <INCHI_IDENTIFIER>
InChI=1S/C48H80NO8P/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/h8,10,14,16,20-23,26-29,32-35,46H,6-7,9,11-13,15,17-19,24-25,30-31,36-45H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1

> <INCHI_KEY>
SIMZOWLEIOYZJX-VRCXRDLJSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.76202384228016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064465483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744276955093055

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.6059000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008507

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z))

$$$$