Mrv0541 02231221562D          

 57 56  0  0  1  0            999 V2000
   18.5475  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423  -11.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1371  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2527  -11.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320  -11.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423  -12.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579  -11.0738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650  -11.7790    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5508  -10.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6630  -10.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734  -10.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786  -11.0738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3714  -11.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312  -10.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4837  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175  -10.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265  -12.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5555  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9844  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6989  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -13.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7886  -12.0019    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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  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  5  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  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 39  1  0  0  0  0
 39 40  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  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007988

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,44H,6-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-/t44-/m1/s1

> <INCHI_KEY>
IRWRFKUTKSUFST-MDYGELLQSA-N

> <FORMULA>
C46H84NO8P

> <MOLECULAR_WEIGHT>
810.1348

> <EXACT_MASS>
809.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.25730406233433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
9.333521742528253

> <ALOGPS_LOGS>
-7.48

> <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>
247.93750000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007988

> <GENERIC_NAME>
PC(16:0/22:4(7Z,10Z,13Z,16Z))

$$$$