KEGG   COMPOUND: C15515
Entry
C15515                      Compound                               

Name
Murideoxycholic acid;
Murideoxycholate;
6beta-Hydroxylithocholate;
3alpha,6beta-Dihydroxy-5beta-cholanic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Reaction
Pathway
map00121  Secondary bile acid biosynthesis
Enzyme
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C15515  Murideoxycholate
Other DBs
PubChem: 17396507
ChEBI: 52030
ChEMBL: CHEMBL272620
LipidBank: BBA0025
NIKKAJI: J472.757F
KCF data

ATOM        28
            1   C1y C    26.9404  -20.5936
            2   C1y C    25.7268  -21.2821
            3   C1z C    26.9635  -19.1934
            4   C1y C    24.5250  -20.5762
            5   C1x C    25.7268  -22.6939
            6   C1x C    25.7501  -18.4584
            7   C1z C    23.2997  -21.2821
            8   C1x C    24.4667  -19.1702
            9   C1y C    24.5250  -23.3941
            10  C1y C    23.2997  -22.6939
            11  C1x C    22.0804  -20.5762
            12  C1a C    23.2997  -19.8878
            13  C1x C    22.0804  -23.3941
            14  C1x C    20.8844  -21.2821
            15  C1y C    20.8844  -22.6939
            16  O1a O    19.6593  -23.4174
            17  O1a O    24.5309  -24.7967
            18  C1x C    29.4349  -20.5636
            19  C1x C    29.3881  -19.2335
            20  C1y C    28.1873  -18.5135
            21  C1a C    26.9635  -17.7934
            22  C1c C    28.1873  -17.1135
            23  C1b C    29.4314  -16.3958
            24  C1a C    26.9780  -16.4150
            25  C1b C    30.6132  -17.0787
            26  C6a C    31.8078  -16.3894
            27  O6a O    32.9951  -17.0754
            28  O6a O    31.8084  -14.9803
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1 #Up
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1 #Down
            16    6   8 1
            17    9  10 1
            18   14  15 1
            19    9  17 1 #Up
            20    1  18 1
            21   18  19 1
            22   19  20 1
            23    3  20 1
            24    3  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   22  24 1 #Down
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2

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