Mrv0541 02231221542D          

 58 57  0  0  1  0            999 V2000
   18.7341  -13.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0289  -13.6711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3237  -13.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4393  -13.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6186  -13.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0289  -14.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1444  -13.2640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5516  -13.9692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7373  -12.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8496  -12.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5548  -13.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2600  -12.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9652  -13.2640    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.5580  -13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6767  -12.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6703  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0460  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4750  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1893  -13.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039  -13.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039  -12.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4552  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5986  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3131  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7421  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4565  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1710  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8855  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6000  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144  -15.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9752  -14.1921    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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  6  1  0  0  0  0
 56 57  2  0  0  0  0
  2 58  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007959

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/t45-/m1/s1

> <INCHI_KEY>
RDURBYLGLCHSPP-WBVITSLISA-N

> <FORMULA>
C47H94NO8P

> <MOLECULAR_WEIGHT>
832.2249

> <EXACT_MASS>
831.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.26566762995816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(pentadecanoyloxy)-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
11.225777034194923

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
248.07210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007959

> <GENERIC_NAME>
PC(15:0/24:0)

$$$$