35 39  0  0  1  0  0  0  0  0999 V2000
   28.4649  -16.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5626  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5626  -21.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6909  -22.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8855  -21.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8855  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6909  -19.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0138  -22.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1421  -21.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1421  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0138  -19.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3368  -19.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3368  -18.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1421  -17.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0138  -18.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5932  -19.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5932  -18.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4649  -17.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3368  -17.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3368  -21.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8855  -19.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8855  -23.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2112  -22.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3554  -18.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1421  -19.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0138  -21.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.3069  -19.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6349  -18.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9509  -20.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6687  -15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6687  -14.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4649  -13.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2613  -14.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2613  -15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4644  -12.4602    0.0000 O   0  0  0  0  0  0  0  0  0  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
  2  7  1  0     0  0
  5  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  6 11  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 13 18  1  0     0  0
 18  1  1  1     0  0
 13 19  1  1     0  0
 12 20  1  1     0  0
  6 21  1  1     0  0
  5 22  1  1     0  0
  3 23  1  1     0  0
 17 24  1  1     0  0
 10 25  1  1     0  0
 11 26  1  6     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 27 29  2  0     0  0
  1 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  1 34  2  0     0  0
 32 35  2  0     0  0
M  END
> <ID>
CHEBI:80799

> <NAME>
Bufotalin

> <STAR>
2

> <FORMULA>
C26H36O6

> <MASS>
444.56040

> <MONOISOTOPIC_MASS>
444.25119

> <CHARGE>
0

> <SMILES>
CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1

> <INCHI>
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1

> <INCHIKEY>
VOZHMAYHYHEWBW-NVOOAVKYSA-N

> <CAS_REGISTRY_NUMBER>
471-95-4

> <KEGG_COMPOUND_ACCESSION>
C16923

$$$$