| Entry |
|
|---|
| Name |
alpha-Phocaecholic acid;
3alpha,7alpha,12alpha,23R-Tetrahydroxycholanic acid
|
|---|
| Formula |
C24H40O6
|
|---|
| Exact mass |
424.2825
|
|---|
| Mol weight |
424.5708
|
|---|
| Structure |
|
|---|
| 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
C17651 alpha-Phocaecholic acid
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 30
1 C1x C 23.9556 -24.5842
2 C1y C 23.9556 -25.9810
3 C1x C 25.1429 -26.6794
4 C1y C 26.3302 -25.9810
5 C1z C 26.3302 -24.5842
6 C1x C 25.1429 -23.9556
7 C1x C 27.5175 -26.6794
8 C1y C 28.6350 -25.9810
9 C1y C 28.6350 -24.5842
10 C1y C 27.5175 -23.9556
11 C1y C 29.8223 -23.9556
12 C1z C 29.8223 -22.5588
13 C1y C 28.6350 -21.8604
14 C1x C 27.5175 -22.5588
15 C1x C 32.1270 -23.9556
16 C1x C 32.1270 -22.5588
17 C1y C 31.0096 -21.8604
18 C1c C 31.0096 -20.5334
19 C1a C 30.2429 -19.2760
20 C1b C 32.1270 -19.8350
21 C1c C 33.3143 -20.5334
22 C6a C 34.5016 -19.8350
23 O6a O 35.6889 -20.5334
24 C1a C 26.3302 -23.2572
25 C1a C 29.8223 -21.2318
26 O1a O 22.8382 -26.6794
27 O6a O 34.5016 -18.5080
28 O1a O 29.8223 -26.6794
29 O1a O 33.3143 -21.9302
30 O1a O 28.6162 -20.4637
BOND 33
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 21 29 1 #Down
33 13 30 1 #Down
|
|---|
