Mrv0541 02231222102D          

 55 54  0  0  1  0            999 V2000
   25.0592   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3540   -8.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6488   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7644   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9436   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3540   -9.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4695   -7.8819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8767   -8.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0624   -7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1747   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8799   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5851   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2902   -7.8819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.8831   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9429   -7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9954   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0831   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6555   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3700   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0844   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7989   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5134   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2278   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9423   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3713   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0858   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5147   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2292   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2292   -7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9223   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6368   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0658   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7803   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4948   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2092   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9237   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6382   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3526   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0672   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7816   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4961   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2106   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9250   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6395   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6395  -10.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3886   -9.0260    0.0000 H   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  6  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
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 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
 26 25  2  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
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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  1  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  2  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
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008203

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,42H,6-7,9,11-13,15,17-19,24-41H2,1-5H3/b10-8-,16-14-,22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
LPDGUCIMNBNWEJ-BXZVQSHESA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.2744799033859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.7355000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008203

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/18:1(9Z))

$$$$