Mrv0541 02231221542D          

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 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>
BMDB0007960

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H92NO8P/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/h20-21,45H,6-19,22-44H2,1-5H3/b21-20-/t45-/m1/s1

> <INCHI_KEY>
ZZRIEDFKBWSOPK-ULOIKCHLSA-N

> <FORMULA>
C47H92NO8P

> <MOLECULAR_WEIGHT>
830.209

> <EXACT_MASS>
829.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.73456710023893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(pentadecanoyloxy)-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
10.863855377528257

> <ALOGPS_LOGS>
-7.71

> <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>
249.18870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007960

> <GENERIC_NAME>
PC(15:0/24:1(15Z))

$$$$