KEGG   COMPOUND: C17662Help
Entry
C17662                      Compound                               

Name
Isoursodeoxycholate;
Isoursodeoxycholic acid;
3beta,7beta-Dihydroxy-5beta-cholanoic acid;
3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Mol fileKCF fileDB search
Pathway
map00121  Secondary bile acid biosynthesis
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C17662  Isoursodeoxycholate
BRITE hierarchy
Other DBs
CAS: 78919-26-3
PubChem: 96024005
ChEBI: 43419
ChEMBL: CHEMBL1233687
PDB-CCD: IU5[PDBj]
NIKKAJI: J21.479E
KCF data Show

ATOM        28
            1   C1x C    21.6431  -20.3868
            2   C1y C    21.6431  -21.7917
            3   C1x C    22.8373  -22.4941
            4   C1y C    24.0315  -21.7917
            5   C1z C    24.0315  -20.3868
            6   C1x C    22.8373  -19.7545
            7   C1x C    25.1555  -22.4941
            8   C1y C    26.2794  -21.7917
            9   C1y C    26.2794  -20.3868
            10  C1y C    25.1555  -19.7545
            11  C1y C    27.4736  -19.7545
            12  C1z C    27.4736  -18.3496
            13  C1x C    26.2794  -17.6471
            14  C1x C    25.1555  -18.3496
            15  C1x C    29.7918  -19.7545
            16  C1x C    29.7918  -18.3496
            17  C1y C    28.6679  -17.6471
            18  C1c C    28.6679  -16.3826
            19  C1b C    29.7918  -15.6801
            20  C1b C    30.9860  -16.3826
            21  C6a C    32.1802  -15.6801
            22  O6a O    33.3042  -16.3826
            23  C1a C    24.0315  -19.0520
            24  C1a C    27.4736  -17.0148
            25  O6a O    32.1802  -14.3455
            26  O1a O    27.4736  -22.4941
            27  O1a O    20.4235  -22.4892
            28  C1a C    27.4671  -15.7167
BOND        31
            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   17  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26    5  23 1 #Up
            27   12  24 1 #Up
            28   21  25 2
            29    8  26 1 #Up
            30    2  27 1 #Up
            31   18  28 1 #Down

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