Mrv0541 02231222422D          

 63 62  0  0  1  0            999 V2000
   24.5976   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   -8.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1872   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3027   -8.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4820   -8.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   -8.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0079   -7.7345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4151   -8.4397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6008   -7.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7131   -7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4182   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1234   -7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8286   -7.7345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.4214   -8.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4812   -6.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5338   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1925   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9070   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0504   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4793   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1939   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9083   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6228   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7662   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4807   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1952   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9097   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3386   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0531   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7675   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7675   -6.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3173   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4607   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1752   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3187   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0331   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4621   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4634   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1779   -9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1779  -10.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7404   -8.9965    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  2  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  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>
BMDB0008678

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H90NO8P/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/h14-17,20-23,26,28,32,34,38,40,50H,6-13,18-19,24-25,27,29-31,33,35-37,39,41-49H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,34-32-,40-38-/t50-/m1/s1

> <INCHI_KEY>
ZQLKTULYWANALA-DLZYYLOOSA-N

> <FORMULA>
C52H90NO8P

> <MOLECULAR_WEIGHT>
888.2467

> <EXACT_MASS>
887.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.2621410560302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
10.915168762528252

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111558158

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
278.89330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008678

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:2(13Z,16Z))

$$$$