Mrv0541 02231221502D          

 49 48  0  0  0  0            999 V2000
   16.8582  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4478  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634  -11.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7426  -11.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -12.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2685  -11.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -11.9067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8614  -10.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737  -10.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6788  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3841  -10.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0892  -11.2015    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6821  -11.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7419  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5992  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3137  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0282  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4359  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7189  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4086  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566  -12.4229    0.0000 C   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  0  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
 10 11  1  0  0  0  0
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 13 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
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 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
  6 32  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007898

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-

> <INCHI_KEY>
JWHYYJPWODHUBX-FWMFHLHFSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.6837027547951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.32020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007898

> <GENERIC_NAME>
PC(14:0/P-18:1(9Z))

$$$$