KEGG   COMPOUND: C02592Help
Entry
C02592                      Compound                               

Name
Taurolithocholate;
Taurolithocholic acid
Formula
C26H45NO5S
Exact mass
483.3018
Mol weight
483.7042
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C02592  Taurolithocholate
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C02592  Taurolithocholate
BRITE hierarchy
Other DBs
CAS: 
516-90-5
PubChem: 
ChEBI: 
LIPIDMAPS: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        33
            1   C1y C    27.7653  -19.1934
            2   C1y C    26.5507  -19.8949
            3   C1z C    27.7711  -17.7976
            4   C1x C    30.1840  -19.1993
            5   C1y C    25.3477  -19.2051
            6   C1x C    26.5331  -21.3375
            7   C1y C    28.9740  -17.1090
            8   C1x C    26.5448  -17.1148
            9   C1a C    27.7186  -16.4192
            10  C1x C    30.1840  -17.8035
            11  C1z C    24.1564  -19.9066
            12  C1x C    25.3360  -17.8093
            13  C1x C    25.3534  -21.9735
            14  C1c C    28.9799  -15.7423
            15  C1y C    24.1564  -21.2848
            16  C1x C    22.9593  -19.2226
            17  C1a C    24.1447  -18.5516
            18  C1b C    30.1666  -15.0642
            19  C1a C    27.8062  -15.0526
            20  C1x C    22.9593  -21.9793
            21  C1x C    21.7855  -19.9066
            22  C1b C    31.3346  -15.7483
            23  C1y C    21.7855  -21.2848
            24  C5a C    32.5141  -15.0702
            25  O1a O    20.6047  -21.9559
            26  O5a O    32.5141  -13.7094
            27  N1b N    33.6924  -15.7500
            28  C1b C    34.9049  -15.0500
            29  C1b C    36.1173  -15.7500
            30  S4a S    37.3297  -15.0500
            31  O1d O    37.3297  -13.6500
            32  O1d O    37.3297  -16.4500
            33  O1d O    38.7297  -15.0500
BOND        36
            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

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