Mrv0541 02231222482D          

 58 57  0  0  1  0            999 V2000
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  2  1  1  0  0  0  0
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  7  9  2  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56  6  1  0  0  0  0
  2 58  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008757

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H96NO8P/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-46(50)54-44-48(3,45-56-58(52,53)55-43-42-49(4,5)6)57-47(51)41-39-37-35-33-30-20-18-16-14-12-10-8-2/h7-45H2,1-6H3/t48-/m1/s1

> <INCHI_KEY>
KAHAVUOANNJTSI-QSCHNALKSA-N

> <FORMULA>
C48H96NO8P

> <MOLECULAR_WEIGHT>
846.2515

> <EXACT_MASS>
845.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.17108358545075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
11.506353702528255

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8524234678999472

> <JCHEM_PKA_STRONGEST_BASIC>
-6.748512365166744

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
252.71030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008757

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

$$$$