Mrv0541 02231222072D          

 53 52  0  0  0  0            999 V2000
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   24.8607   -8.4417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.9404   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3693   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2273   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0281   -9.6631    0.0000 C   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  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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  5 34  1  0  0  0  0
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 49 48  1  0  0  0  0
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 51 50  1  0  0  0  0
  6 36  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008161

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,36,39,43H,6-14,19-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,18-16-,23-21-,39-36-

> <INCHI_KEY>
ZBSQZEUBNKZCLS-JWWHMUFISA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.0981

> <EXACT_MASS>
767.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.36273653182721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
9.199080710194918

> <ALOGPS_LOGS>
-7.43

> <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>
237.95740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008161

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/P-18:1(11Z))

$$$$