Mrv0541 02241201232D          

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   22.5548   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0776   -4.4777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.4912   -3.7726    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0840   -4.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1250   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7024   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6825   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8404   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8404   -6.2315    0.0000 O   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
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
  5 17  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52  6  1  0  0  0  0
 52 53  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011218

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b22-20-,25-24-,31-29-,39-36-

> <INCHI_KEY>
XWYIIYJIVUGRQE-YDGSBDHOSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.0981

> <EXACT_MASS>
767.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.64680286102268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.18

> <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>
1.8550574852833202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743638601754

> <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>
[2-({3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011218

> <GENERIC_NAME>
PC(P-16:0/20:3(5Z,8Z,11Z))

$$$$