Mrv1652304202020232D          

 53 52  0  0  0  0            999 V2000
   24.4994   -8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7941   -9.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2045   -9.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3838   -9.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3169   -9.5397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.6149   -8.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3200   -8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0253   -8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7304   -8.8345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3232   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3830   -7.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4356   -9.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9522   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8101   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6680   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3825   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0970   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8115   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5259   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2404   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9549   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6693   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6693   -8.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3601  -10.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6430  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4918  -10.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7747  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0692  -10.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3521  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9179  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7668  -10.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0498  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3323  -10.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8978  -10.4639    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
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 28 27  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 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>
BMDB0008259

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/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/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,39-36-

> <INCHI_KEY>
FHDLSCQITSAFFT-GZVUYCLPSA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.0823

> <EXACT_MASS>
765.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.43326399320023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphono}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
8.837159053528255

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405289

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7578621516935025

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
239.07400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphono}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008259

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/dm18:0)

$$$$