KEGG   COMPOUND: C04722Help
Entry
C04722                      Compound                               

Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate
Formula
C27H46O5
Exact mass
450.3345
Mol weight
450.6511
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Metabolic pathways
Module
M00104  
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.14.15.15      6.2.1.7
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C04722  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid
BRITE hierarchy
Other DBs
CAS: 
547-98-8
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        32
            1   C1y C    25.3796  -21.9937
            2   C1y C    26.5777  -21.2984
            3   C1y C    24.1876  -21.3048
            4   C1y C    25.3920  -23.4092
            5   C1z C    26.5838  -19.9141
            6   C1x C    28.9678  -21.3108
            7   C1z C    23.0019  -22.0001
            8   C1x C    24.2452  -19.9266
            9   C1x C    24.1937  -24.0486
            10  O1a O    26.5095  -24.1044
            11  C1y C    27.7821  -19.2250
            12  C1y C    25.3733  -19.2250
            13  C1a C    26.5714  -18.4229
            14  C1x C    28.9803  -19.9266
            15  C1y C    23.0019  -23.3657
            16  C1x C    21.8162  -21.3232
            17  C1a C    22.9956  -20.6467
            18  O1a O    25.3231  -17.9135
            19  C1x C    21.8162  -24.0549
            20  C1x C    20.6491  -21.9937
            21  C1y C    20.6428  -23.3596
            22  O1a O    19.4695  -24.0300
            23  C1c C    27.7821  -17.4050
            24  C1b C    28.9895  -16.7080
            25  C1a C    26.5864  -16.5749
            26  C1b C    30.2041  -17.4094
            27  C1b C    31.3821  -16.7294
            28  C1c C    32.5781  -17.4202
            29  C6a C    33.7652  -16.7349
            30  C1a C    32.5781  -18.8297
            31  O6a O    34.9565  -17.4230
            32  O6a O    33.7655  -15.3302
BOND        35
            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   12  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1 #Down
            22    8  12 1
            23    9  15 1
            24   11  14 1
            25   20  21 1
            26   11  23 1
            27   23  24 1
            28   23  25 1 #Down
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   29  31 1
            35   29  32 2

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