COMPOUND: C17644
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Entry
C17644 Compound
Name
Ursocholate;
Ursocholic acid;
3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid;
3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid;
7beta-Hydroxyisocholic acid;
7-Epicholic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.57
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
C17644 Ursocholate
BRITE hierarchy
Other DBs
CAS:
2955-27-3
PubChem:
96023988
ChEBI:
81240
LIPIDMAPS:
LMST04010088
NIKKAJI:
J363.683F
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All DBs
KCF data
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ATOM 29
1 C1x C 23.9875 -24.6187
2 C1y C 23.9875 -25.9825
3 C1x C 25.1685 -26.6642
4 C1y C 26.3497 -25.9825
5 C1z C 26.3497 -24.6187
6 C1x C 25.1685 -23.9368
7 C1x C 27.5307 -26.6642
8 C1y C 28.7117 -25.9825
9 C1y C 28.7117 -24.6187
10 C1y C 27.5307 -23.9368
11 C1y C 29.8928 -23.9368
12 C1z C 29.8928 -22.5730
13 C1y C 28.7117 -21.8911
14 C1x C 27.5307 -22.5730
15 C1x C 32.2549 -23.9368
16 C1x C 32.2549 -22.5730
17 C1y C 31.0738 -21.8911
18 C1c C 31.0738 -20.5273
19 C1a C 30.2489 -19.1449
20 C1b C 32.2601 -19.8455
21 C1b C 33.4412 -20.5273
22 C6a C 34.6222 -19.8455
23 O6a O 35.8033 -20.5273
24 C1a C 26.3497 -23.2549
25 C1a C 29.8928 -21.2092
26 O1a O 28.7117 -20.5273
27 O1a O 22.8065 -26.6642
28 O6a O 34.6222 -18.4817
29 O1a O 29.8782 -26.6560
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 13 26 1 #Down
30 2 27 1 #Down
31 22 28 2
32 8 29 1 #Up
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