KEGG   COMPOUND: C04661Help
Entry
C04661                      Compound                               

Name
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate;
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C04661  3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
BRITE hierarchy
Other DBs
PubChem: 
ChEBI: 
LipidBank: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   C1y C    17.1138  -15.8699
            2   C1y C    18.3160  -15.1660
            3   C1y C    15.9116  -15.1784
            4   C1y C    17.0889  -17.2713
            5   C1z C    18.3160  -13.7831
            6   C1x C    20.7141  -15.1784
            7   C1z C    14.7281  -15.8761
            8   C1x C    15.8992  -13.7956
            9   C1x C    15.9241  -17.9379
            10  O1a O    18.2600  -17.9567
            11  C1y C    19.5244  -13.0855
            12  C1y C    17.1013  -13.0917
            13  C1a C    17.7124  -12.2820
            14  C1x C    20.7205  -13.7895
            15  C1y C    14.7281  -17.2466
            16  C1x C    13.5384  -15.1972
            17  C1a C    14.3668  -14.5680
            18  C1c C    19.5244  -11.5238
            19  O1a O    16.5364  -12.3436
            20  C1x C    13.5384  -17.9379
            21  C1x C    12.3673  -15.8761
            22  C1b C    20.7017  -10.8511
            23  C1a C    18.3533  -10.7686
            24  C1y C    12.3673  -17.2466
            25  C1b C    21.8728  -11.5301
            26  O1a O    11.1900  -17.9193
            27  C6a C    23.0500  -10.8574
            28  O6a O    24.2148  -11.5426
            29  O6a O    23.0500   -9.5693
BOND        32
            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     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1 #Up
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1

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