Mrv0541 02231221532D          

 52 51  0  0  1  0            999 V2000
   16.3278  -11.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6226  -11.7854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9174  -11.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0330  -11.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6226  -12.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382  -11.3783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1453  -12.0834    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3310  -10.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4433  -10.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1485  -11.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8537  -10.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5589  -11.3783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1517  -12.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2115  -10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2640  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0687  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830  -11.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4976  -11.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4976  -10.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620  -13.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910  -13.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489  -13.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634  -12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779  -13.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0503  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7647  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1937  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9081  -13.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9081  -13.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5394  -12.3653    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31  5  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  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  2  0  0  0  0
  6 50  1  0  0  0  0
  2 52  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007942

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,39H,6-7,9,11-13,15,17-19,22-38H2,1-5H3/b10-8-,16-14-,21-20-/t39-/m1/s1

> <INCHI_KEY>
FHTHYAKSWVNHHC-GZVVHSCDSA-N

> <FORMULA>
C41H76NO8P

> <MOLECULAR_WEIGHT>
742.0178

> <EXACT_MASS>
741.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.1408920988099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
7.47260007419492

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
223.81590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007942

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

$$$$