KEGG   COMPOUND: C03070Help
Entry
C03070                      Compound                               

Name
3-Oxo-5beta-cholanate;
3-Oxo-5beta-cholan-24-oate
Formula
C24H38O3
Exact mass
374.2821
Mol weight
374.5567
Structure
Mol fileKCF fileDB search
Reaction
Enzyme
1.1.1.52        1.1.1.391       1.1.1.392       1.1.1.393
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C03070  3-Oxo-5beta-cholanate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C03070  3-Oxo-5beta-cholanic acid
BRITE hierarchy
Other DBs
CAS: 1553-56-6
PubChem: 5970
ChEBI: 17639
ChEMBL: CHEMBL345397 CHEMBL3699147 CHEMBL410893
LipidBank: BBA0127
PDB-CCD: 3KL[PDBj]
3DMET: B01628
NIKKAJI: J39.835G
KCF data Show

ATOM        27
            1   C1y C    19.2671  -17.2199
            2   C1y C    18.0125  -17.8919
            3   C1z C    19.2197  -15.8531
            4   C1y C    16.8394  -17.2029
            5   C1x C    18.0125  -19.2701
            6   C1x C    18.0353  -15.1356
            7   C1z C    15.6433  -17.8919
            8   C1x C    16.8508  -15.8304
            9   C1x C    16.8394  -19.9536
            10  C1y C    15.6433  -19.2701
            11  C1x C    14.4530  -17.2029
            12  C1a C    15.6433  -16.5309
            13  C1x C    14.4530  -19.9536
            14  C1x C    13.2855  -17.8919
            15  C5x C    13.2855  -19.2701
            16  O5x O    12.0896  -19.9763
            17  C1x C    21.6338  -17.1906
            18  C1x C    21.5880  -15.8922
            19  C1y C    20.4151  -15.1890
            20  C1a C    19.2197  -14.4855
            21  C1c C    20.4151  -13.8214
            22  C1b C    21.5875  -13.1441
            23  C1a C    19.2018  -13.1212
            24  C1b C    22.7836  -13.8348
            25  C6a C    23.9807  -13.1439
            26  O6a O    25.1764  -13.8353
            27  O6a O    23.9807  -11.7504
BOND        30
            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 2
            16    6   8 1
            17    9  10 1
            18   14  15 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    3  19 1
            23    3  20 1 #Up
            24   19  21 1
            25   21  22 1
            26   21  23 1 #Down
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2

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