29 27  0  0  1  0  0  0  0  0999 V2000
   10.8500  -14.0700    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0624  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2749  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4873  -13.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6997  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9122  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1246  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3370  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5495  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7619  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9744  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1868  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3992  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6117  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8241  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0365  -13.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2490  -14.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6376  -14.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500  -12.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500  -15.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6997  -15.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1246  -15.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3411  -16.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5386  -15.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3411  -17.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4547  -13.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6469  -14.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8358  -13.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3700  -10.9900    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  1 18  1  0     0  0
  1 19  1  0     0  0
  1 20  1  0     0  0
  5 21  2  0     0  0
  7 22  1  6     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 23 25  2  0     0  0
 17 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
M  CHG  2   1   1  29  -1
M  END
> <ID>
CHEBI:80781

> <NAME>
Pahutoxin

> <STAR>
2

> <FORMULA>
C23H46ClNO4

> <MASS>
436.06900

> <MONOISOTOPIC_MASS>
435.31154

> <CHARGE>
0

> <SMILES>
[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O

> <INCHI>
InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1

> <INCHIKEY>
NJEOXMPQOCEVAI-FTBISJDPSA-M

> <CAS_REGISTRY_NUMBER>
27742-14-9

> <KEGG_COMPOUND_ACCESSION>
C16889

$$$$