KEGG   COMPOUND: C03642Help
Entry
C03642                      Compound                               

Name
Taurolithocholate sulfate;
3alpha-Sulfatolithocholyltaurine;
Taurolithocholic acid 3-sulfate
Formula
C26H45NO8S2
Exact mass
563.2587
Mol weight
563.7674
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Bile secretion
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C03642  Taurolithocholate sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C03642  Taurolithocholate sulfate
   ST0504 Taurine conjugates
    C03642  Taurolithocholate sulfate
BRITE hierarchy
Other DBs
CAS: 
15324-65-9
PubChem: 
ChEBI: 
LIPIDMAPS: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        37
            1   C1y C    26.4600  -19.2500
            2   C1y C    25.2700  -19.9500
            3   C1z C    26.4600  -17.8500
            4   C1x C    28.9100  -19.2500
            5   C1y C    24.0800  -19.2500
            6   C1x C    25.2700  -21.4200
            7   C1y C    27.6500  -17.1500
            8   C1x C    25.2700  -17.2200
            9   C1a C    26.3900  -16.5200
            10  C1x C    28.9100  -17.8500
            11  C1z C    22.8900  -19.9500
            12  C1x C    24.0800  -17.8500
            13  C1x C    24.0800  -22.0500
            14  C1c C    27.6500  -15.8200
            15  C1y C    22.8900  -21.3500
            16  C1x C    21.7000  -19.3200
            17  C1a C    22.8900  -18.6200
            18  C1b C    28.8400  -15.1200
            19  C1a C    26.5300  -15.1200
            20  C1x C    21.7000  -22.0500
            21  C1x C    20.5100  -19.9500
            22  C1b C    30.0300  -15.8200
            23  C1y C    20.5100  -21.3500
            24  C5a C    31.2200  -15.1200
            25  O2a O    19.3200  -21.9800
            26  O5a O    31.2200  -13.7900
            27  N1b N    32.3400  -15.8200
            28  C1b C    33.6000  -15.1200
            29  C1b C    34.7900  -15.8200
            30  S4a S    35.9800  -15.1200
            31  O1d O    35.9800  -13.7200
            32  O1d O    35.9800  -16.5200
            33  O1d O    37.3800  -15.1200
            34  S4a S    17.9200  -21.9800
            35  O1d O    16.5200  -21.9800
            36  O1d O    17.9200  -20.5800
            37  O1d O    17.9200  -23.3800
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Down
            25   24  26 2
            26    7  10 1
            27    8  12 1
            28   13  15 1
            29   21  23 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
            37   25  34 1
            38   34  35 1
            39   34  36 2
            40   34  37 2

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