Mrv1652309221808222D          

 60 59  0  0  0  0            999 V2000
    4.3212    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    2.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9055    2.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    1.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6895    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2623    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0115    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6222    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7544    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    2.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    1.0193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8203    1.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    0.8898    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3551    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3375    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9839    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6849    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3312    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7036    0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3710    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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  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  2  0  0  0  0
 25 26  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  1  1  0  0  0
  7  4  1  6  0  0  0
  5 27  1  6  0  0  0
  1 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 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
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  8 38  1  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  2  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
 26 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 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
 51 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  2  30  -1  34   1
M  END
> <DATABASE_ID>
BMDB0063597

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20-22,28,47-48,52H,6-19,23-27,29-46H2,1-5H3,(H-,50,53,54,55)/b22-20-,28-21-/t47-,48+/m0/s1

> <INCHI_KEY>
CMAMPKXHVIATSK-FVMSOCGLSA-N

> <FORMULA>
C49H97N2O6P

> <MOLECULAR_WEIGHT>
841.297

> <EXACT_MASS>
840.708425849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
108.047950458794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,11Z)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icos-11-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
10.903915274194922

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.718198269811413

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8652748191161512

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0445317461914478

> <JCHEM_POLAR_SURFACE_AREA>
107.92

> <JCHEM_REFRACTIVITY>
261.22249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,11Z)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]icos-11-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063597

> <GENERIC_NAME>
SM(d22:1(13Z)/22:1(13Z))

$$$$