Mrv0541 02231221512D          

 53 52  0  0  1  0            999 V2000
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   17.4101  -10.0077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9329  -10.3058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.3464   -9.6006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9392  -10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1405  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2840  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4274   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1419  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8563   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2853   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2853   -8.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206  -11.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351  -10.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5509  -11.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6957  -11.2345    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
  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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 11 12  1  0  0  0  0
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 30  5  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  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  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007914

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13,15,19-20,22-23,27,29,40H,6-12,14,16-18,21,24-26,28,30-39H2,1-5H3/b15-13-,20-19-,23-22-,29-27-/t40-/m1/s1

> <INCHI_KEY>
PONMSDSBSOWGHR-DKHJBHHKSA-N

> <FORMULA>
C42H76NO8P

> <MOLECULAR_WEIGHT>
754.0285

> <EXACT_MASS>
753.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.26065463364492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
7.555247082528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.53350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007914

> <GENERIC_NAME>
PC(14:1(9Z)/20:3(5Z,8Z,11Z))

$$$$