Mrv0541 02231222122D          

 51 50  0  0  1  0            999 V2000
   20.5118   -8.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   -8.5639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1014   -8.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2170   -8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3962   -8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   -9.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9221   -8.1568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3293   -8.8620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5150   -7.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6273   -7.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3325   -8.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0377   -7.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7428   -8.1568    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.3357   -8.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3955   -7.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4480   -8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -8.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6804   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3949   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5384   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2528   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -8.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6818   -7.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5183   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2328   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9473   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0908   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2342   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9486   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3776   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0921  -10.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7528   -9.2715    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
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 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  2  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  1  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>
BMDB0008229

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@]([H])(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/C40H72NO8P/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/h8,10,14,16,19-20,23-24,38H,6-7,9,11-13,15,17-18,21-22,25-37H2,1-5H3/b10-8-,16-14-,20-19-,24-23-/t38-/m1/s1

> <INCHI_KEY>
LFNLJXLPGIASGV-GDJLONRKSA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.9753

> <EXACT_MASS>
725.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.08600246443345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.666109752528257

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
220.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008229

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/14:0)

$$$$