Mrv0541 02241201262D          

 58 57  0  0  1  0            999 V2000
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   20.7903  -12.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0851  -11.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2009  -12.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3798  -12.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9060  -11.9979    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3132  -12.7031    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4989  -11.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6113  -11.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3164  -11.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0218  -11.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7269  -11.9979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   20.1062  -13.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4518  -12.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9456  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2286  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5114  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0772  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3601  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6544  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9374  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7860  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3518  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9592  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3882  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2464  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6754  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3900  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1044  -13.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3916  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916  -14.2815    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
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 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
 28 27  1  0  0  0  0
 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
 33 32  1  0  0  0  0
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 16  1  0  0  0  0
 57 58  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011262

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1

> <INCHI_KEY>
TXHZYNSTTCIWMJ-RXSQUPBGSA-N

> <FORMULA>
C48H84NO7P

> <MOLECULAR_WEIGHT>
818.1568

> <EXACT_MASS>
817.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.12796251887855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
9.891590400194922

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852335924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.73175934830815

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
259.7112000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011262

> <GENERIC_NAME>
PC(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$