Mrv0541 02231222352D          

 63 62  0  0  1  0            999 V2000
   19.2547   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5495   -9.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8443   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9598   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1391   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5495  -10.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650   -9.5711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722  -10.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2579   -8.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3702   -9.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7806   -9.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4857   -9.5711    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0786  -10.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1384   -8.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1909   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5641   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7088   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5667   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2813   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9957   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4247   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4247   -8.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9758  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8336  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1205  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8350  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8350  -12.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3385  -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
 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  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  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  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  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>
BMDB0008581

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,33,35,39,41,50H,6-14,16,18-19,24-26,28,30-32,34,36-38,40,42-49H2,1-5H3/b17-15-,22-20-,23-21-,29-27-,35-33-,41-39-/t50-/m1/s1

> <INCHI_KEY>
FKEIHZHIVAFDLO-RYPYTVSESA-N

> <FORMULA>
C52H92NO8P

> <MOLECULAR_WEIGHT>
890.2625

> <EXACT_MASS>
889.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.38066728898646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
11.277090419194918

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
277.7767

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008581

> <GENERIC_NAME>
PC(22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$