Mrv0541 02231222482D          

 61 60  0  0  1  0            999 V2000
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   19.3450   -9.8604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4606   -9.4533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7886   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3610   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2202   -8.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989  -11.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6278  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4858  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 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  1  0  0  0  0
 32 33  1  0  0  0  0
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 40 41  2  0  0  0  0
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 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
  6 59  1  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008760

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
GFTINFYKXJTEDX-QSCHNALKSA-N

> <FORMULA>
C50H100NO8P

> <MOLECULAR_WEIGHT>
874.3047

> <EXACT_MASS>
873.718655693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
112.73622281171369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
12.559483029194919

> <ALOGPS_LOGS>
-7.70

> <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>
261.87510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008760

> <GENERIC_NAME>
PC(24:0/18:0)

$$$$