Mrv0541 02231222122D          

 51 50  0  0  1  0            999 V2000
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   24.3540   -7.6505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.7644   -7.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8767   -7.9486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.1747   -6.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8799   -7.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5851   -6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2902   -7.2434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.8831   -7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9954   -7.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2265   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6555   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3700   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0844   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7989   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5134   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6568   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3713   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8002   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9250   -8.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6395   -9.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2020   -8.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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  5 34  1  0  0  0  0
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 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008230

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h8,10,13-16,19-20,23-24,38H,6-7,9,11-12,17-18,21-22,25-37H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,24-23-/t38-/m1/s1

> <INCHI_KEY>
QDKAPSZFNPPDNB-YVSASQHNSA-N

> <FORMULA>
C40H70NO8P

> <MOLECULAR_WEIGHT>
723.9595

> <EXACT_MASS>
723.483904733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
83.71755499526033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.304188095861589

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
221.44810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008230

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

$$$$