| | COMPOUND: C17650 | |
Entry |
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Name |
Vulpecholate;
Vulpecholic acid;
1alpha,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid
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Formula |
C24H40O5
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Exact mass |
408.2876
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Mol weight |
408.5714
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Structure |
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Pathway |
map00121 | Secondary bile acid biosynthesis |
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Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17650 Vulpecholate
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Other DBs |
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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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