Mrv0541 02231222362D          

 57 56  0  0  0  0            999 V2000
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   13.5667   -9.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7102   -9.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4  7  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
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 55 54  1  0  0  0  0
  6 40  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008587

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h20,22,40,43,47H,6-19,21,23-39,41-42,44-46H2,1-5H3/b22-20-,43-40-

> <INCHI_KEY>
WQHDLBOZNGAUKM-QIWTVRBJSA-N

> <FORMULA>
C48H94NO7P

> <MOLECULAR_WEIGHT>
828.2362

> <EXACT_MASS>
827.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.07108763976824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(13Z)-docos-13-enoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
11.701198683528258

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
254.12820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008587

> <GENERIC_NAME>
PC(22:1(13Z)/P-18:0)

$$$$