Mrv0541 02231222122D          

 55 54  0  0  1  0            999 V2000
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   24.7486   -8.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.1591   -8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2715   -8.8038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.5696   -7.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3905   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1929   -8.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9075   -8.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6237   -8.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6237   -7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6361   -9.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5 34  1  0  0  0  0
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 51 50  1  0  0  0  0
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 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008240

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,42H,6-7,12-13,18-19,24-25,30-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t42-/m1/s1

> <INCHI_KEY>
RYWHBQHFYXLTOJ-KDCFPJOHSA-N

> <FORMULA>
C44H72NO8P

> <MOLECULAR_WEIGHT>
774.0181

> <EXACT_MASS>
773.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.18234825343973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
6.996697785861587

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469093

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744161193855837

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
243.20190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008240

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

$$$$