Mrv0541 02231222122D          

 51 50  0  0  0  0            999 V2000
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   24.1084   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4032   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5188   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6981   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1084   -9.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2239   -7.8819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6311   -8.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8168   -7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9291   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6343   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3395   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0447   -7.8819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6375   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6973   -7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7498   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2664   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4099   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5533   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2678   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9823   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6967   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4112   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1257   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8402   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5547   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2691   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836   -7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3913   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8061   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0890   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3834   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2322   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7981   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0810   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6466   -9.5112    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 16  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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 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
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 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
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008225

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,37-34-

> <INCHI_KEY>
YPDGITFWYDXHDP-WYPAQUOOSA-N

> <FORMULA>
C42H78NO7P

> <MOLECULAR_WEIGHT>
740.045

> <EXACT_MASS>
739.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.56118696452388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
8.30994338019492

> <ALOGPS_LOGS>
-7.36

> <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>
228.75540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008225

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/P-16:0)

$$$$