KEGG   COMPOUND: C17333
Entry
C17333                      Compound                               
Name
3beta-Hydroxy-5-cholestenoate;
3beta-Hydroxycholest-5-en-27-oic acid
Formula
C27H44O3
Exact mass
416.329
Mol weight
416.6365
Structure
Reaction
R08726 R08727
Pathway
map00120  Primary bile acid biosynthesis
Enzyme
1.14.14.29
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C17333  3beta-Hydroxy-5-cholestenoate
Other DBs
CAS: 6561-58-6
PubChem: 96023695
ChEBI: 81014
NIKKAJI: J676.103H
LinkDB
KCF data

ATOM        30
            1   C1y C    22.8572  -26.3378
            2   C1x C    23.9689  -27.0326
            3   C2y C    25.1500  -26.3378
            4   C1z C    25.1500  -25.0175
            5   C1x C    23.9689  -24.3228
            6   C1x C    22.8572  -25.0175
            7   C2x C    26.3313  -27.0326
            8   C1x C    27.5124  -26.3378
            9   C1y C    27.5124  -25.0175
            10  C1y C    26.3313  -24.3228
            11  C1y C    28.6936  -24.3228
            12  C1z C    28.6936  -22.9331
            13  C1x C    27.5124  -22.3078
            14  C1x C    26.3313  -22.9331
            15  C1x C    31.0560  -24.3228
            16  C1x C    31.0560  -22.9331
            17  C1y C    29.8748  -22.3078
            18  C1a C    28.7631  -21.4045
            19  C1c C    29.8748  -20.9182
            20  C1b C    31.0560  -20.2234
            21  C1a C    25.1500  -23.6280
            22  C1b C    32.2604  -20.9188
            23  C1b C    33.4650  -20.2234
            24  C1c C    34.6694  -20.9188
            25  C1a C    28.8851  -19.9284
            26  C6a C    35.8614  -20.2306
            27  C1a C    34.6695  -22.3286
            28  O6a O    37.0554  -20.9202
            29  O6a O    35.8615  -18.8292
            30  O1a O    21.6653  -26.9983
BOND        33
            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     3   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  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   12  18 1 #Up
            22   17  19 1
            23   19  20 1
            24    4  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   19  25 1 #Down
            29   24  26 1
            30   24  27 1
            31   26  28 1
            32   26  29 2
            33    1  30 1 #Up

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