KEGG   COMPOUND: C17650
Entry
C17650                      Compound                               
Name
Vulpecholate;
Vulpecholic acid;
1alpha,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 107368-95-6
PubChem: 96023993
ChEBI: 81245
LIPIDMAPS: LMST04010057
LinkDB
KCF data

ATOM        29
            1   C1x C    23.9309  -24.5592
            2   C1y C    23.9309  -25.9505
            3   C1x C    25.1135  -26.6461
            4   C1y C    26.2961  -25.9505
            5   C1z C    26.2961  -24.5592
            6   C1y C    25.1135  -23.9331
            7   C1x C    27.4787  -26.6461
            8   C1y C    28.6613  -25.9505
            9   C1y C    28.6613  -24.5592
            10  C1y C    27.4787  -23.9331
            11  C1y C    29.8439  -23.9331
            12  C1z C    29.8439  -22.5418
            13  C1x C    28.6613  -21.8462
            14  C1x C    27.4787  -22.5418
            15  C1x C    32.1395  -23.9331
            16  C1x C    32.1395  -22.5418
            17  C1y C    31.0265  -21.8462
            18  C1c C    31.0265  -20.5245
            19  C1a C    29.5656  -19.4114
            20  C1b C    32.1395  -19.8288
            21  C1b C    33.3221  -20.5245
            22  C6a C    34.5047  -19.8288
            23  O6a O    35.6873  -20.5245
            24  C1a C    26.2961  -23.2375
            25  C1a C    29.8439  -21.2201
            26  O1a O    22.8179  -26.6461
            27  O6a O    34.5047  -18.5071
            28  O1a O    29.8439  -26.6461
            29  O1a O    25.1135  -22.5418
BOND        32
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  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   17  18 1
            22   18  19 1 #Down
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27    5  24 1 #Up
            28   12  25 1 #Up
            29    2  26 1 #Down
            30   22  27 2
            31    8  28 1 #Down
            32    6  29 1 #Down

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