KEGG   COMPOUND: C01301
Entry
C01301                      Compound                               
Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
Formula
C27H46O4
Exact mass
434.3396
Mol weight
434.65
Structure
Reaction
R03506 R03507 R08759 R08761
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.14.15.15
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C01301  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
Other DBs
CAS: 3836-01-9
PubChem: 4519
ChEBI: 16466
LIPIDMAPS: LMST04030164
NIKKAJI: J2.732.427D
LinkDB
KCF data

ATOM        31
            1   C1y C    26.1713  -21.2958
            2   C1y C    27.3585  -20.6007
            3   C1y C    24.9902  -20.6129
            4   C1y C    26.1527  -22.6983
            5   C1z C    27.3646  -19.2352
            6   C1x C    29.7327  -20.6129
            7   C1z C    23.8154  -21.3020
            8   C1x C    24.9779  -19.2475
            9   C1x C    24.9963  -23.3379
            10  O1a O    27.2968  -23.3872
            11  C1y C    28.5517  -18.5462
            12  C1y C    26.1650  -18.5525
            13  C1a C    27.3769  -17.7815
            14  C1x C    29.7327  -19.2414
            15  C1y C    23.8154  -22.6552
            16  C1x C    22.6403  -20.6376
            17  C1a C    23.8052  -19.8975
            18  C1c C    28.5579  -16.7915
            19  O1a O    26.0889  -17.3550
            20  C1x C    22.6403  -23.3379
            21  C1x C    21.4841  -21.3020
            22  C1b C    29.7143  -16.1271
            23  C1a C    27.2029  -15.5673
            24  C1y C    21.4841  -22.6552
            25  C1b C    30.8706  -16.7976
            26  O1a O    20.4612  -23.3894
            27  C1b C    32.0333  -16.1334
            28  C1c C    33.1897  -16.8037
            29  C4a C    34.3523  -16.1395
            30  C1a C    33.1836  -18.2145
            31  O4a O    35.5881  -16.8600
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     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   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    8  12 1
            31    9  15 1
            32   11  14 1
            33   21  24 1
            34   29  31 2

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