Mrv0541 02231222272D          

 54 53  0  0  1  0            999 V2000
   24.1672   -7.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619   -8.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7567   -7.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8725   -8.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0514   -8.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4619   -9.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5776   -7.8530    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9848   -8.5582    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1705   -7.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2829   -7.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9881   -7.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6934   -7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985   -7.8530    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.9914   -8.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0513   -7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1038   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1899   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0481   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7626   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4771   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9061   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6207   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3352   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0498   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4788   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1933   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9079   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6223   -8.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369   -7.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369   -7.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7548   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1842   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6133   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3276   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0424   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7566   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1743   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8891   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6034   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3182   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0325   -9.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7472   -9.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7472  -10.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2806   -8.8990    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  2  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  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  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  1  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  2  0  0  0  0
 52  6  1  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008461

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,41H,6-7,9,11-13,15,17-19,22,25-40H2,1-5H3/b10-8-,16-14-,21-20-,24-23-/t41-/m1/s1

> <INCHI_KEY>
AWUXYTGHWWSMNI-WRMCHHCUSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.91227151691325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
7.999815747528257

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.13450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008461

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/15:0)

$$$$