Mrv0541 02231222022D          

 55 54  0  0  1  0            999 V2000
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   17.8128   -8.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3356   -8.4102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   23.4543   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8288   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5430   -8.5938    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
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  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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 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 48 47  2  0  0  0  0
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 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008075

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,42H,6-8,10,12-14,19-20,22,24-26,28,30-41H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,29-27-/t42-/m1/s1

> <INCHI_KEY>
QAMLWHXIPWZMCT-WXVJBZSZSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.52237587912107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
239.8521000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008075

> <GENERIC_NAME>
PC(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))

$$$$