Mrv0541 02231222272D          

 57 56  0  0  1  0            999 V2000
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   24.2262   -7.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.7490   -7.6343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.0470   -6.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4574   -6.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2422   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3856   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1001   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1014   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9270   -8.0438    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
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  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
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 11 12  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 36  5  1  0  0  0  0
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 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
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 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
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 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>
BMDB0008466

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/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/h8,10,14,16,20-22,24-26,44H,6-7,9,11-13,15,17-19,23,27-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,26-25-/t44-/m1/s1

> <INCHI_KEY>
ZLBHNVZLAFHAEP-IVILLCNESA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.1189

> <EXACT_MASS>
807.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.8485318503581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
249.05410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008466

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))

$$$$