Mrv0541 02231222232D          

 57 56  0  0  1  0            999 V2000
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   19.3155  -10.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4311   -9.7872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8383  -10.4924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.1363   -9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5466   -9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2518   -9.7872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   24.9570  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6170   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7605   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4749  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1894  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9039   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6184  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4763  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1907   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1907   -8.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550  -11.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694  -11.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0274  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2029  -10.7448    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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  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  2  0  0  0  0
 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  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008401

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,44H,6-13,15,17-19,23,27-43H2,1-5H3/b16-14-,22-20-,24-21-,26-25-/t44-/m1/s1

> <INCHI_KEY>
SLKDYSINLYWLQQ-IGMUWBMCSA-N

> <FORMULA>
C46H84NO8P

> <MOLECULAR_WEIGHT>
810.1348

> <EXACT_MASS>
809.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.0656794577994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
9.333521742528253

> <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>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
247.93750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008401

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/18:1(9Z))

$$$$