COMPOUND: C17726
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Entry
C17726 Compound
Name
beta-Muricholate;
beta-Muricholic acid;
3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid;
5beta-Cholanic acid-3alpha,6beta,7beta-triol
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Mol file
KCF file
DB search
Pathway
map00121
Secondary bile acid biosynthesis
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17726 beta-Muricholate
BRITE hierarchy
Other DBs
CAS:
2393-59-1
PubChem:
96024056
ChEBI:
134119
81298
LIPIDMAPS:
LMST04010067
NIKKAJI:
J367.450I
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All DBs
KCF data
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ATOM 29
1 C1x C 21.5394 -19.9990
2 C1y C 21.5394 -21.3979
3 C1x C 22.7284 -22.0973
4 C1y C 23.9173 -21.3979
5 C1z C 23.9173 -19.9990
6 C1x C 22.7284 -19.3696
7 C1y C 25.1062 -22.0973
8 C1y C 26.2952 -21.3979
9 C1y C 26.2952 -19.9990
10 C1y C 25.1062 -19.3696
11 C1y C 27.4842 -19.3696
12 C1z C 27.4842 -17.9708
13 C1x C 26.2952 -17.2714
14 C1x C 25.1062 -17.9708
15 C1x C 29.7922 -19.3696
16 C1x C 29.7922 -17.9708
17 C1y C 28.6731 -17.2714
18 C1c C 28.6731 -15.9425
19 C1b C 29.7922 -15.2431
20 C1b C 30.9811 -15.9425
21 C6a C 32.1701 -15.2431
22 O6a O 33.3591 -15.9425
23 C1a C 23.9173 -18.6701
24 C1a C 27.4842 -16.6420
25 O1a O 20.4203 -22.0973
26 O6a O 32.1701 -13.9143
27 O1a O 25.1062 -23.4960
28 O1a O 27.4842 -22.0973
29 C1a C 27.4766 -15.2794
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
23 19 20 1
24 20 21 1
25 21 22 1
26 5 23 1 #Up
27 12 24 1 #Up
28 2 25 1 #Down
29 21 26 2
30 7 27 1 #Up
31 8 28 1 #Up
32 18 29 1 #Down
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