Mrv0541 02231222432D          

 63 62  0  0  1  0            999 V2000
   24.2261   -6.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5209   -7.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8156   -6.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9314   -7.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1104   -7.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5209   -8.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6366   -6.8412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0437   -7.5465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.2294   -6.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3418   -6.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0470   -6.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7523   -6.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4575   -6.8412    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.0503   -7.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1102   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3924   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2507   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6797   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3942   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1087   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8233   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5378   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2523   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9669   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6813   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3959   -6.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3959   -6.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9448   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3738   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0884   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5175   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2320   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9465   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6611   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3756   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0901   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5192   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2336   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9482   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6627   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3772   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0918   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8063   -8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8063   -9.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4082   -8.0444    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  2  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  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>
BMDB0008681

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H84NO8P/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/h9,11,14-17,20-23,26-29,32-35,38,40,50H,6-8,10,12-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/m1/s1

> <INCHI_KEY>
JSESVUQDNBJLJQ-KZKVPQDOSA-N

> <FORMULA>
C52H84NO8P

> <MOLECULAR_WEIGHT>
882.199

> <EXACT_MASS>
881.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.91308618256005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
9.829403792528257

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888118476217

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
282.2431000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008681

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$