Entry |
|
Name |
Digitalin;
Gitoxigenin 3-O-glucosyldigitaloside
|
Formula |
C36H56O14
|
Exact mass |
712.367
|
Mol weight |
712.8214
|
Structure |
|
Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST01 Sterols
ST0112 Cardanolides and derivatives
C08862 Digitalin
Phytochemical compounds [BR:br08003]
Terpenoids
Steroids
Cardanolide
C08862 Digitalin
Glycosides [BR:br08021]
O-glycosides
Cardiac glycosides
C08862 Digitalin
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 50
1 C1y C 20.1013 -24.7532
2 O2x O 18.9138 -24.0472
3 C1y C 20.0800 -26.1396
4 C1y C 17.7020 -24.7224
5 C1y C 18.8682 -26.8149
6 O1a O 21.2811 -27.0680
7 C1y C 17.6806 -26.1088
8 C1b C 16.5168 -24.0084
9 O1a O 18.8542 -28.1907
10 O1a O 16.4791 -26.7786
11 C1y C 24.9158 -21.9787
12 C1y C 24.9175 -23.3604
13 O2x O 23.7123 -21.2887
14 C1y C 23.7255 -24.0578
15 O1a O 26.1107 -24.0446
16 C1y C 22.5207 -21.9861
17 C1y C 22.5222 -23.3676
18 O2a O 23.7272 -25.4395
19 C1a C 21.3171 -21.2961
20 O2a O 21.3173 -24.0644
21 C1z C 33.3154 -18.5482
22 C1z C 33.3388 -17.1726
23 C1y C 32.1205 -19.2301
24 C1x C 35.6935 -18.5773
25 O1a O 33.2980 -19.9238
26 C1y C 34.5336 -16.4965
27 C1x C 32.1496 -16.4674
28 C1a C 33.3212 -15.7853
29 C1y C 30.9256 -18.5365
30 C1x C 32.1205 -20.6116
31 C1y C 35.7110 -17.2017
32 C2y C 34.5511 -15.1151
33 C1x C 30.9490 -17.1552
34 C1z C 29.7307 -19.2184
35 C1x C 30.9140 -21.2994
36 O1a O 36.9292 -16.5255
37 C1x C 34.1199 -13.8093
38 C2x C 35.9266 -15.1092
39 C1y C 29.7250 -20.6056
40 C1x C 28.5359 -18.5308
41 C1a C 29.7191 -17.8371
42 O7x O 35.2388 -12.9992
43 C7x C 36.3580 -13.8093
44 C1x C 28.5359 -21.2877
45 C1x C 27.3352 -19.2184
46 O6a O 37.6695 -13.3839
47 C1y C 27.3352 -20.6056
48 O2a O 26.1344 -21.2877
49 O1a O 15.2962 -24.6831
50 C1a C 22.5203 -25.9981
BOND 56
1 12 14 1
2 12 15 1 #Down
3 13 16 1
4 14 17 1
5 14 18 1 #Up
6 16 19 1 #Up
7 17 20 1 #Up
8 16 17 1
9 5 7 1
10 1 2 1
11 1 3 1
12 2 4 1
13 3 5 1
14 3 6 1 #Down
15 4 7 1
16 4 8 1 #Up
17 5 9 1 #Up
18 21 22 1
19 21 23 1
20 21 24 1
21 21 25 1 #Up
22 22 26 1
23 22 27 1
24 22 28 1 #Up
25 23 29 1
26 23 30 1
27 24 31 1
28 26 32 1
29 27 33 1
30 29 34 1
31 30 35 1
32 31 36 1 #Up
33 32 37 1
34 32 38 2
35 34 39 1
36 34 40 1
37 34 41 1 #Up
38 37 42 1
39 38 43 1
40 39 44 1
41 40 45 1
42 43 46 2
43 44 47 1
44 47 48 1 #Up
45 26 31 1
46 29 33 1
47 35 39 1
48 42 43 1
49 45 47 1
50 7 10 1 #Down
51 11 48 1 #Up
52 1 20 1 #Up
53 11 12 1
54 11 13 1
55 8 49 1
56 18 50 1
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