Mrv0541 02231222482D          

 61 60  0  0  1  0            999 V2000
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   19.1878   -7.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.3034   -6.9291    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7105   -7.6343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.0085   -6.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9169   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9183   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2051   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0630   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0630   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4707   -8.1505    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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 18 19  1  0  0  0  0
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 31 32  1  0  0  0  0
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 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
  6 59  1  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008764

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,21,28,33,35,48H,6-14,16,18-20,22-27,29-32,34,36-47H2,1-5H3/b17-15-,28-21-,35-33-/t48-/m1/s1

> <INCHI_KEY>
CBAISIDVAJIQJL-XGEOZGBQSA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.22489407608282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
11.473718059194919

> <ALOGPS_LOGS>
-7.55

> <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>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008764

> <GENERIC_NAME>
PC(24:0/18:3(6Z,9Z,12Z))

$$$$