Deoxynivalenol
C15H20O6
51481-10-8 Copyright (C) 2024 ACS
 23 26  0  0  1  0  0  0  0  0999 V2000
    3.8936    5.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    6.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279    4.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    6.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2086    5.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2726    5.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0531    7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    7.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5308    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    4.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8500    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    6.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2  3  1  0  0  0  0
 13  2  1  1  0  0  0
 16  4  1  6  0  0  0
 18  5  1  1  0  0  0
  6 20  2  0  0  0  0
  7 21  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
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  6  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 17 15  1  6  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <cas.rn>
51481-10-8

> <cas.index.name>
Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3α,7α)-

> <molecular.formula>
C15H20O6

> <molecular.weight>
296.32

> <melting.point.experimental>
151-153 °C

> <boiling.point.predicted>
543.875±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.486±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.912±0.70    Most Acidic Temp: 25 °C

$$$$
