Glucoraphanin
C12H23NO10S3
21414-41-5 Copyright (C) 2025 ACS
 26 26  0  0  1  0  0  0  0  0999 V2000
    4.6201    5.3348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.7802    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    9.3360    0.0000 S   0  0  3  0  0  4  0  0  0  0  0  0
   13.0903    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   12.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6201    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8501    9.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5400    8.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3101    9.3360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 23 16  1  6  0  0  0
 17 18  1  0  0  0  0
 24 17  1  1  0  0  0
 25 19  1  1  0  0  0
 26 20  1  6  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
M  END
> <cas.rn>
21414-41-5

> <cas.index.name>
β-D-Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)-N-(sulfooxy)pentanimidate]

> <molecular.formula>
C12H23NO10S3

> <molecular.weight>
437.51

> <density.predicted>
1.790±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-2.926±0.18    Most Acidic Temp: 25 °C

$$$$
