Mrv0541 02231222482D          

 61 60  0  0  1  0            999 V2000
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   19.1583   -7.9550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4532   -7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5687   -7.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7480   -7.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1583   -8.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2739   -7.5479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6811   -8.2531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.8668   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9791   -7.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6842   -7.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3895   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0946   -7.5479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.6875   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7472   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7998   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1730   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6033   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7467   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6046   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3191   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0335   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0335   -6.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -9.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -9.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1557   -8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   -9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847   -9.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2991   -8.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0136   -9.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7281   -9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425   -8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4439  -10.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9278   -8.3777    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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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 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 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 40  5  1  0  0  0  0
 40 41  2  0  0  0  0
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 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
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 47 46  1  0  0  0  0
 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  1  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>
BMDB0008765

> <DATABASE_NAME>
bmdb

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

> <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/h9,11,15,17,21,28,48H,6-8,10,12-14,16,18-20,22-27,29-47H2,1-5H3/b11-9-,17-15-,28-21-/t48-/m1/s1

> <INCHI_KEY>
YOYSYILHJAYGQE-RWISIRGOSA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.44615321706888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.65

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008765

> <GENERIC_NAME>
PC(24:0/18:3(9Z,12Z,15Z))

$$$$