Mrv0541 02231222302D          

 57 56  0  0  1  0            999 V2000
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   24.7781   -8.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0729   -8.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1887   -8.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3676   -8.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8938   -8.3735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3010   -9.0788    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.5991   -7.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3043   -8.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0096   -7.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7147   -8.3735    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.3076   -9.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4200   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7916   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2206   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9352   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7933   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2223   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9369   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6514   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3660   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0805   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7950   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5095   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2241   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9385   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6531   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6531   -7.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166   -9.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6311  -10.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456   -9.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601   -9.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6361   -9.4588    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
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 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
 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  2  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>
BMDB0008503

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\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/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H74NO8P/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/h8-11,14-17,20-22,24-26,29-32,44H,6-7,12-13,18-19,23,27-28,33-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,26-25-,31-29-,32-30-/t44-/m1/s1

> <INCHI_KEY>
DIKPCCMAVMXMTL-IRBHRUNSSA-N

> <FORMULA>
C46H74NO8P

> <MOLECULAR_WEIGHT>
800.0554

> <EXACT_MASS>
799.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.11609809938456

> <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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
7.523913459194922

> <ALOGPS_LOGS>
-7.31

> <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>
253.52050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008503

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))

$$$$