Mrv0541 02241201232D          

 52 51  0  0  1  0            999 V2000
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   20.9838  -12.0638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   23.3973  -11.3587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.7743  -12.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888  -12.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033  -12.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9178  -12.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6322  -12.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3467  -12.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0612  -12.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756  -12.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4902  -12.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2046  -12.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9191  -12.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6336  -12.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8996  -11.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7484  -11.3578    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
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
  5 37  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011208

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-/t41-/m1/s1

> <INCHI_KEY>
ZGOGLUJRGBOVEK-IIKIFWEUSA-N

> <FORMULA>
C42H84NO7P

> <MOLECULAR_WEIGHT>
746.0926

> <EXACT_MASS>
745.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.0732555234102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
9.395708350194921

> <ALOGPS_LOGS>
-7.50

> <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>
225.40560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011208

> <GENERIC_NAME>
PC(P-16:0/18:0)

$$$$