Mrv0541 02241201502D          

 57 56  0  0  1  0            999 V2000
   23.6763   -6.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3815   -6.0845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7886   -6.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9743   -5.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0866   -5.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7918   -6.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4970   -5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2022   -6.0845    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.7950   -6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8548   -5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9073   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2447   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9592   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6737   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8171   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5315   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2460   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6749   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3894   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1039   -6.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183   -6.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5329   -6.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2473   -6.4916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9618   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8453   -5.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2596   -5.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9962   -7.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7096   -7.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359   -7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8504   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5649   -7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2793   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9938   -7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7083   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228   -7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1373   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8517   -7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5662   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2807   -7.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9951   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9951   -8.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070   -7.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924   -7.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780   -7.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   -7.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490   -7.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -7.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201   -7.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -7.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -7.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  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
  8 10  1  0  0  0  0
  8 11  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  2  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  1  1  0  0  0  0
 25 28  1  6  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 26 31  1  6  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 31  1  0  0  0  0
 43 44  2  0  0  0  0
 45 12  1  0  0  0  0
 46 32  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
CHEM040422

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)\C=C\CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b39-37+/t44-,45+/m0/s1

> <INCHI_KEY>
NBEKBSIOEMQZTN-NMIJJABPSA-O

> <FORMULA>
C46H94N2O6P

> <MOLECULAR_WEIGHT>
802.2221

> <EXACT_MASS>
801.684950262

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.92045110924133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidoheptadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
11.17738249119508

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.499201320641198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288593719

> <JCHEM_PKA_STRONGEST_BASIC>
0.011796153944246268

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
247.27060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-3-hydroxy-2-tetracosanamidoheptadec-4-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d17:1/24:0)

$$$$