Mrv0541 02241201242D          

 57 56  0  0  0  0            999 V2000
   24.6920   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9867   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2816   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3972   -4.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5764   -4.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9867   -4.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1024   -3.7529    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5095   -4.4581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6953   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8075   -3.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5127   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2179   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9231   -3.7529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.5159   -4.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5757   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6282   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8593   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1423   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4253   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7082   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5570   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8514   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4172   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5490   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320   -4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   -3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1261   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8406   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8419   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5565   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2709   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9855   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6999   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4144   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1289   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8433   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5578   -4.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2723   -5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2723   -6.2118    0.0000 O   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  0  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
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
  5 17  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  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  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  6  1  0  0  0  0
 56 57  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011230

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO\C=C/CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h40,43,47H,6-39,41-42,44-46H2,1-5H3/b43-40-

> <INCHI_KEY>
GADWRGZCWDFELP-SATDTQGDSA-N

> <FORMULA>
C48H96NO7P

> <MOLECULAR_WEIGHT>
830.2521

> <EXACT_MASS>
829.692440943

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.08472967338025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(1Z)-hexadec-1-en-1-yloxy]-2-(tetracosanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
12.063120340194924

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
253.01160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({3-[(1Z)-hexadec-1-en-1-yloxy]-2-(tetracosanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011230

> <GENERIC_NAME>
PC(P-16:0/24:0)

$$$$