Mrv0541 02231222262D          

 59 58  0  0  1  0            999 V2000
   20.6617   -6.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9565   -7.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2513   -6.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3669   -7.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5462   -7.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9565   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0720   -6.6204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792   -7.3256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.6649   -5.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7772   -6.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4824   -6.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876   -6.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8928   -6.6204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.4856   -7.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5454   -5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5979   -7.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -6.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -7.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145   -7.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -6.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435   -6.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -7.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9725   -6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6868   -6.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4014   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1158   -6.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8304   -6.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5447   -7.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2593   -6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736   -6.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6883   -7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026   -6.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1172   -7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8316   -6.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8314   -5.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3828   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8117   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5262   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2407   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9552   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6697   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3842   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0986   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8131   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5276   -7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420   -8.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420   -9.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8538   -7.4549    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  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  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  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  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  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008439

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,32,34,46H,6-13,15,17-19,24-25,27,29-31,33,35-45H2,1-5H3/b16-14-,22-20-,23-21-,28-26-,34-32-/t46-/m1/s1

> <INCHI_KEY>
FFPFWVHSVNGQKW-RZYMAAGLSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.9116868431405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008439

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

$$$$