Glyco-β-muricholic acid
C26H43NO6
66225-78-3 Copyright (C) 2025 ACS
 38 41  0  0  1  0  0  0  0  0999 V2000
    3.3503    5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005    7.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8005    8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342   11.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   12.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   13.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015   14.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353   13.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015   15.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6685    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6685    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4667    4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4667    6.6359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3720    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4515    5.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517    2.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    8.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
 22  2  1  1  0  0  0
 26  3  1  1  0  0  0
 28  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 33 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  6  0  0  0
 22 28  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 37  1  1  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  6  0  0  0
M  END
> <cas.rn>
66225-78-3

> <cas.index.name>
Glycine, N-[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]-

> <molecular.formula>
C26H43NO6

> <molecular.weight>
465.62

> <boiling.point.predicted>
673.436±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.213±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.582±0.10    Most Acidic Temp: 25 °C

$$$$
