Entry |
|
Name |
Barbaloin;
Aloin;
Aloin A
|
Formula |
C21H22O9
|
Exact mass |
418.1264
|
Mol weight |
418.394
|
Structure |
|
Brite |
Lipids [BR:br08002]
PK Polyketides
PK13 Aromatic polyketides
PK1304 Anthracenes and phenanthrenes
C10305 Barbaloin
Phytochemical compounds [BR:br08003]
Polyketides
Anthraquinones
Anthrone type
C10305 Barbaloin
Glycosides [BR:br08021]
C-glycosides
C10305 Barbaloin
Risk category of Japanese OTC drugs [BR:br08312]
Third-class OTC drugs
Inorganic and organic chemicals
Aloin
C10305 Barbaloin
Dietary phytochemicals [br08012.html]
Other phytochemicals
C10305
|
Other DBs |
|
KCF data |
ATOM 30
1 C1y C 17.4222 -15.4528
2 C8y C 18.6361 -14.7581
3 C8y C 16.2081 -14.7524
4 C1y C 17.4222 -16.8595
5 C8y C 18.6478 -13.3572
6 C8x C 19.8444 -15.4644
7 C8y C 16.2138 -13.3455
8 C8x C 14.9999 -15.4469
9 O2x O 16.2022 -17.5541
10 C1y C 18.6361 -17.5599
11 C5x C 17.4338 -12.6452
12 C8y C 19.8678 -12.6627
13 C8y C 21.0643 -14.7814
14 C8y C 14.9999 -12.6393
15 C8x C 13.7915 -14.7524
16 C1y C 16.2022 -18.9549
17 C1y C 18.6361 -18.9608
18 O1a O 19.8561 -16.8537
19 O5x O 17.4396 -11.2444
20 C8x C 21.0760 -13.3805
21 O1a O 19.8794 -11.2618
22 C1b C 22.2727 -15.4878
23 C8x C 13.7915 -13.3455
24 O1a O 15.0056 -11.2384
25 C1y C 17.4162 -19.6553
26 C1b C 14.9823 -19.6553
27 O1a O 19.8504 -19.6612
28 O1a O 23.4868 -14.7990
29 O1a O 17.4162 -21.0621
30 O1a O 14.9791 -21.0518
BOND 33
1 4 1 1
2 2 5 2
3 2 6 1
4 3 7 2
5 3 8 1
6 4 9 1
7 4 10 1
8 5 11 1
9 5 12 1
10 6 13 2
11 7 14 1
12 8 15 2
13 9 16 1
14 10 17 1
15 10 18 1 #Down
16 11 19 2
17 12 20 2
18 12 21 1
19 13 22 1
20 14 23 2
21 14 24 1
22 16 25 1
23 16 26 1 #Up
24 17 27 1 #Up
25 22 28 1
26 25 29 1 #Down
27 7 11 1
28 13 20 1
29 15 23 1
30 17 25 1
31 26 30 1
32 1 2 1
33 1 3 1
|