Mrv0541 02231221572D          

 53 52  0  0  1  0            999 V2000
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   16.4280   -8.4756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.9507   -8.7736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.3643   -8.0684    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   22.0694   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8730   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5875   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4453   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5887   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3032   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3032   -7.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -9.7023    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
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 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  1  0  0  0  0
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 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  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  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008004

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/b18-16-,19-17-/t40-/m1/s1

> <INCHI_KEY>
JUVGBPLHSDPAMK-JSLHZOBYSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.10513437183053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.30030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008004

> <GENERIC_NAME>
PC(16:1(9Z)/18:1(11Z))

$$$$