Mrv0541 02241201252D          

 55 54  0  0  0  0            999 V2000
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   22.5588   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6744   -3.7687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0815   -4.4738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.2673   -3.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3795   -3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7899   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4951   -3.7687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0879   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1477   -2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2003   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4313   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2802   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8461   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7063   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9892   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5551   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1210   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9694   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691   -4.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6981   -4.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8443   -5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8443   -6.2276    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  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
 26 25  1  0  0  0  0
 27 26  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 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  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 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54  6  1  0  0  0  0
 54 55  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011254

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,38,41,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,41-38-

> <INCHI_KEY>
YPAPIRJFGNBODV-AMFPDOHCSA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.1354

> <EXACT_MASS>
793.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.06776044502703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587824

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
248.27600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011254

> <GENERIC_NAME>
PC(P-18:0/20:4(8Z,11Z,14Z,17Z))

$$$$