Mrv0541 02231222312D          

 61 60  0  0  1  0            999 V2000
   24.8431   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -8.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4327   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5482   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7275   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -9.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -7.8819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6606   -8.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8463   -7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9586   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6637   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3690   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0741   -7.8819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6670   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7268   -7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7793   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2958   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4393   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8682   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5827   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2972   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7262   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4407   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1551   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8696   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5841   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2985   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0130   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0130   -7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1352   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5642   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2786   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9931   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7076   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4220   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1365   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8510   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7089   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4234   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4234  -10.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2020   -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
 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
 24 25  1  0  0  0  0
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 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
 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  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  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 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>
BMDB0008513

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=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/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,28,30,34,36,48H,6-8,10,12-14,16,18-19,24-27,29,31-33,35,37-47H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,30-28-,36-34-/t48-/m1/s1

> <INCHI_KEY>
WAHVJMOUGUEABY-WEBHOWTESA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.69038762226185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
10.38795308919492

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
268.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008513

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:1(13Z))

$$$$