KEGG   COMPOUND: C04722
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
450.65
Structure
Reaction
R03506 R04580 R08733 R08761 R11142
Pathway
map00120  Primary bile acid biosynthesis
map01100  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
Other DBs
CAS: 547-98-8
PubChem: 7294
ChEBI: 18402 85674
LIPIDMAPS: LMST04030001
NIKKAJI: J40.090D
LinkDB
KCF data

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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