KEGG   COMPOUND: C04554
Entry
C04554                      Compound                               
Name
3alpha,7alpha-Dihydroxy-5beta-cholestanate;
3alpha,7alpha-Dihydroxy-5beta-cholestanoate
Formula
C27H46O4
Exact mass
434.3396
Mol weight
434.65
Structure
Reaction
R04506 R04507 R08738 R08760
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.2.1.3         1.14.15.15      6.2.1.7         6.2.1.28
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C04554  3alpha,7alpha-Dihydroxy-5beta-cholestanoic acid
Other DBs
PubChem: 7159
ChEBI: 16577 182016
LIPIDMAPS: LMST04030066
NIKKAJI: J82.699E
LinkDB
KCF data

ATOM        31
            1   C1y C    26.6272  -21.3215
            2   C1y C    25.3591  -22.0266
            3   C1z C    26.6333  -19.9299
            4   C1x C    28.9658  -21.3340
            5   C1y C    24.1548  -21.3340
            6   C1y C    25.3341  -23.4495
            7   C1y C    27.7677  -19.2374
            8   C1x C    25.3466  -19.2436
            9   C1a C    26.5509  -18.5697
            10  C1x C    28.9720  -19.9424
            11  C1z C    22.9691  -22.0329
            12  C1x C    24.1423  -19.9488
            13  C1x C    24.1673  -24.0922
            14  O1a O    26.5010  -24.1484
            15  C1c C    27.7740  -17.8769
            16  C1y C    22.9691  -23.4058
            17  C1x C    21.7773  -21.3527
            18  C1a C    22.9629  -20.6726
            19  C1a C    26.6008  -17.1969
            20  C1x C    21.7773  -24.0985
            21  C1x C    20.6041  -22.0329
            22  C1y C    20.6041  -23.4058
            23  O1a O    19.4248  -24.0797
            24  C1b C    29.0024  -17.1500
            25  C1b C    30.2149  -17.8500
            26  C1b C    31.4273  -17.1500
            27  C1c C    32.6397  -17.8500
            28  C6a C    33.8522  -17.1500
            29  C1a C    32.6397  -19.2499
            30  O6a O    35.0853  -17.8622
            31  O6a O    33.8523  -15.7503
BOND        34
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22   22  23 1 #Down
            23    7  10 1
            24    8  12 1
            25   13  16 1
            26   21  22 1
            27   15  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   28  30 1
            34   28  31 2

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