Mrv0541 02231222202D          

 61 60  0  0  1  0            999 V2000
   23.2717   -9.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5664  -10.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8613   -9.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9768  -10.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1561  -10.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5664  -11.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6820   -9.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0892  -10.5513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.2749   -9.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3872   -9.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0923   -9.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7975   -9.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5027   -9.8461    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0955  -10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1553   -8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2079  -10.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665  -10.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809   -9.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955  -10.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0099   -9.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245  -10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388   -9.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534   -9.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678  -10.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5824   -9.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968   -9.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0114  -10.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7257   -9.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4403  -10.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1546   -9.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8692  -10.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5836   -9.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2982  -10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126   -9.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272  -10.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4415   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4413   -9.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8493  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5638  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2783  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1362  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8506  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5651  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2796  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9940  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7085  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4230  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1375  -11.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8520  -11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8520  -12.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3359  -10.8332    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  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008353

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=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/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,31,33,48H,6-7,9,11-13,18-19,24,26,28-30,32,34-47H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,33-31-/t48-/m1/s1

> <INCHI_KEY>
XJMSRTZSQKJCEJ-UJWNZQAASA-N

> <FORMULA>
C50H86NO8P

> <MOLECULAR_WEIGHT>
860.1935

> <EXACT_MASS>
859.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.29228295737056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
10.026031432528255

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
269.69130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008353

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$