Mrv0541 02231221522D          

 55 54  0  0  1  0            999 V2000
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   11.5951   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3095   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0240   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4530   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1675   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5738  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1698  -10.2537    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
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 12 13  1  0  0  0  0
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 30  5  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007925

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,31,33,42H,6-7,9,11-12,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1

> <INCHI_KEY>
CQAZMJNMKVCUQL-PLTOFNHWSA-N

> <FORMULA>
C44H74NO8P

> <MOLECULAR_WEIGHT>
776.034

> <EXACT_MASS>
775.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.57854776035364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.358619442528255

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692035

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
242.08530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007925

> <GENERIC_NAME>
PC(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$