Mrv0541 02231222132D          

 57 56  0  0  1  0            999 V2000
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   22.6646   -7.6505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.0750   -7.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1874   -7.9486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   25.4853   -6.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8957   -6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6009   -7.2434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   28.3061   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8227   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9661   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6806   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3951   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1095   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5385   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9675   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6820   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3964   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5398   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -6.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894   -8.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2330   -8.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9473   -8.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3763   -8.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9498   -9.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6698   -8.4760    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 23 22  2  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
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 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008246

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-25,27-28,30-31,33,44H,6-8,10,12-13,18-19,23,26,29,32,34-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1

> <INCHI_KEY>
YRFDBIBHTTWAQU-VBGRONELSA-N

> <FORMULA>
C46H76NO8P

> <MOLECULAR_WEIGHT>
802.0713

> <EXACT_MASS>
801.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.19006485839142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
7.885835115861585

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744218203270195

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
252.40390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008246

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))

$$$$