Mrv0541 02231222132D          

 57 56  0  0  1  0            999 V2000
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   24.9629   -8.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.3733   -8.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7836   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8991   -8.2256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   30.6043   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8381   -8.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8797   -9.4287    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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  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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  5 34  1  0  0  0  0
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 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>
BMDB0008244

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\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/C46H78NO8P/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/h9,11,15,17,20-22,24-25,27-28,30-31,33,44H,6-8,10,12-14,16,18-19,23,26,29,32,34-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1

> <INCHI_KEY>
IQALIQQGLXJQRK-ZPSTWPDVSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.57445006015116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.44

> <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>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008244

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/20:3(5Z,8Z,11Z))

$$$$