Mrv0541 02231222442D          

 61 60  0  0  1  0            999 V2000
   25.0611   -8.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3558   -8.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6506   -8.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663   -8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9453   -8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3558   -9.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4715   -8.0985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8787   -8.8038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0643   -7.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1767   -7.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8820   -8.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5872   -7.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2924   -8.0985    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   29.9976   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7983   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5129   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9420   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6565   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3711   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0855   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5146   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6582   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3726   -8.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2309   -7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0651   -9.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797   -9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -9.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6412  -10.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1155   -9.2133    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  2  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
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 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  2  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 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008708

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35,37,48H,6-7,12-13,18-19,24,26,28,33-34,36,38-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-/t48-/m1/s1

> <INCHI_KEY>
DPRXXWQXDVQALC-MHXQHBEZSA-N

> <FORMULA>
C50H80NO8P

> <MOLECULAR_WEIGHT>
854.1459

> <EXACT_MASS>
853.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.98063188515997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
8.940266462528257

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7442172537813265

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
273.0411000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008708

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$