Mrv0541 02231222512D          

 63 62  0  0  1  0            999 V2000
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   23.4111   -9.4675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7059   -9.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8215   -9.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008   -9.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4111  -10.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5267   -9.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9338   -9.7656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1196   -8.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2318   -8.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9370   -9.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6422   -8.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3474   -9.0604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.9402   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0000   -8.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0525   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5692   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2837   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7126   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4271   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1416   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5705   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7140   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4284   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5718   -9.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2863   -9.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2863   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1215  -10.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359  -10.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5505  -10.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2649  -10.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -10.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938  -10.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4084  -10.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8374  -10.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518  -10.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9807  -10.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6953  -10.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4096  -10.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9822  -10.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6963  -11.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2493  -10.1260    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  5  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008805

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,31,33,37,39,50H,6-14,16,18-19,24-30,32,34-36,38,40-49H2,1-5H3/b17-15-,22-20-,23-21-,33-31-,39-37-/t50-/m1/s1

> <INCHI_KEY>
QWWYGJYYRBZTGV-GIROAFEISA-N

> <FORMULA>
C52H94NO8P

> <MOLECULAR_WEIGHT>
892.2784

> <EXACT_MASS>
891.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.65109083448567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
11.639012075861585

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
276.66010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008805

> <GENERIC_NAME>
PC(24:1(15Z)/20:4(5Z,8Z,11Z,14Z))

$$$$