KEGG   COMPOUND: C16868Help
Entry
C16868                      Compound                               

Name
Tauroursodeoxycholic acid
Formula
C26H45NO6S
Exact mass
499.2968
Mol weight
499.7036
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 14605-22-2
PubChem: 96023383
ChEBI: 80774
ChEMBL: CHEMBL272427 CHEMBL3138425
PDB-CCD: 5D5[PDBj]
NIKKAJI: J339.141H
LinkDB All DBs
KCF data Show

ATOM        34
            1   C1x C    12.9500  -24.5700
            2   C1y C    12.9500  -25.9700
            3   C1x C    14.1400  -26.6700
            4   C1y C    15.3300  -25.9700
            5   C1z C    15.3300  -24.5700
            6   C1x C    14.1400  -23.8700
            7   C1x C    16.5200  -26.6700
            8   C1y C    17.7100  -25.9700
            9   C1y C    17.7100  -24.5700
            10  C1y C    16.5200  -23.8700
            11  C1y C    18.9000  -23.8700
            12  C1z C    18.9000  -22.5400
            13  C1x C    17.7100  -21.8400
            14  C1x C    16.5200  -22.5400
            15  C1x C    21.2800  -23.8700
            16  C1x C    21.2800  -22.5400
            17  C1y C    20.0900  -21.8400
            18  C1a C    15.3300  -23.1700
            19  O1a O    18.8300  -26.6000
            20  C1a C    18.9000  -21.1400
            21  C1c C    20.0900  -20.4400
            22  O1a O    11.6900  -26.6700
            23  C1a C    18.9000  -19.7400
            24  C1b C    21.2800  -19.7400
            25  C1b C    22.4700  -20.4400
            26  C5a C    23.6600  -19.7400
            27  N1b N    24.8500  -20.4400
            28  C1b C    26.0400  -19.7400
            29  C1b C    27.2300  -20.4400
            30  S4a S    28.4200  -19.7400
            31  O5a O    23.6600  -18.4100
            32  O1d O    29.6100  -19.0400
            33  O1d O    27.7200  -18.5500
            34  O1d O    29.1200  -20.9300
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22    8  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25    2  22 1 #Down
            26   21  23 1 #Down
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  31 2
            35   30  32 1
            36   30  33 2
            37   30  34 2

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