Mrv1652302132020362D          

 55 54  0  0  1  0            999 V2000
    5.3898   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2428   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4065   -3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5359   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5339   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9628   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6805   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3917   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1134   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3957   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5382   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206   -3.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1094   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8139   -4.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8247   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1158   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5600   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3737   -3.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6845   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2492   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9669   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9560   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3850   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0994   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0994   -5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   -5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  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 37  1  0  0  0  0
 37 38  1  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  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  1  0  0  0  0
 53 24  1  0  0  0  0
 53 54  2  0  0  0  0
 55 51  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
BMDB0063737

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC(O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b21-20-,37-35+/t42?,43-,44+/m0/s1

> <INCHI_KEY>
ZUSFLIGNJFDBRL-FYGIKZFGSA-N

> <FORMULA>
C45H89N2O7P

> <MOLECULAR_WEIGHT>
801.1711

> <EXACT_MASS>
800.640739724

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
99.8797155887543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(13Z)-3-hydroxydocos-13-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
8.050737007194924

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.378280047417995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8647888899780698

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5374968164152811

> <JCHEM_POLAR_SURFACE_AREA>
128.14999999999998

> <JCHEM_REFRACTIVITY>
244.18000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(13Z)-3-hydroxydocos-13-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063737

> <GENERIC_NAME>
SM(d18:1/22:1(13Z)(OH))

$$$$