Mrv0541 02241201242D          

 51 50  0  0  1  0            999 V2000
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   23.4501   -9.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1554   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2117   -9.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7890   -9.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3549   -9.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378  -10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208   -9.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2037  -10.2237    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
  4  6  1  0  0  0  0
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  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 17  1  1  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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  5 18  1  0  0  0  0
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 36 37  1  0  0  0  0
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 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  2  0  0  0  0
 50 16  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011238

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h33,36,40H,6-32,34-35,37-39H2,1-5H3/b36-33-/t40-/m1/s1

> <INCHI_KEY>
YMQWMWYMLSUPHY-DZGZMTAISA-N

> <FORMULA>
C41H82NO7P

> <MOLECULAR_WEIGHT>
732.066

> <EXACT_MASS>
731.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.0057391350222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
8.951139685194919

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
220.80460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011238

> <GENERIC_NAME>
PC(P-18:0/15:0)

$$$$