Swertisin
C22H22O10
6991-10-2 Copyright (C) 2025 ACS
 32 35  0  0  1  0  0  0  0  0999 V2000
    6.1600    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8500    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
 23  4  1  1  0  0  0
  5  6  1  0  0  0  0
 24  5  1  6  0  0  0
 25  7  1  6  0  0  0
  8 17  2  0  0  0  0
 26  9  1  1  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 21 11  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
6991-10-2

> <cas.index.name>
4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

> <molecular.formula>
C22H22O10

> <molecular.weight>
446.40

> <melting.point.experimental>
245-246 °C

> <boiling.point.predicted>
716.596±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.583±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
5.765±0.40    Most Acidic Temp: 25 °C

$$$$
