Mrv0541 02231222052D          

 51 50  0  0  1  0            999 V2000
   17.6832   -8.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9780   -9.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2728   -8.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3884   -9.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -9.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9780  -10.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0935   -8.9327    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5007   -9.6379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6864   -8.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987   -8.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5039   -8.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2091   -8.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9142   -8.9327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.5071   -9.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5669   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6194   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940   -8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5663   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -8.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -8.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753  -10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898  -10.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042  -10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8332  -10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2622  -10.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766  -10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1200  -10.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8345  -10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5490  -10.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635  -10.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635  -11.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -9.9492    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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  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
 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
 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
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008131

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13-16,19-20,38H,6-12,17-18,21-37H2,1-5H3/b15-13-,16-14-,20-19-/t38-/m1/s1

> <INCHI_KEY>
MEEAGHVLDDTFHZ-SHAXIEEXSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
727.9912

> <EXACT_MASS>
727.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
86.69628396928069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
7.028031409194918

> <ALOGPS_LOGS>
-7.38

> <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>
219.21490000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008131

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/14:1(9Z))

$$$$