| Entry |
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| Name |
Thevetin A;
Cannogenin 3-O-gentiobiosylthevetoside
|
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| Formula |
C42H64O19
|
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| Exact mass |
872.4042
|
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| Mol weight |
872.9462
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| Structure |
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| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST01 Sterols
ST0112 Cardanolides and derivatives
C08882 Thevetin A
Phytochemical compounds [BR:br08003]
Terpenoids
Steroids
Cardanolide
C08882 Thevetin A
Glycosides [BR:br08021]
O-glycosides
Cardiac glycosides
C08882 Thevetin A
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| Other DBs |
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| KCF data |
ATOM 61
1 C1y C 17.2620 -22.1737
2 O2x O 16.1320 -21.4641
3 C1y C 17.3093 -23.5863
4 C1y C 14.8925 -22.1435
5 C1y C 16.0930 -24.2720
6 O1a O 18.5149 -24.4357
7 C1y C 14.8816 -23.5505
8 C1b C 13.6928 -21.4227
9 O1a O 16.0706 -25.6646
10 O1a O 13.6596 -24.2362
11 O1a O 12.4767 -22.1083
12 C1y C 23.3555 -21.5112
13 O2x O 22.1590 -20.8213
14 C1y C 23.3556 -22.8999
15 C1y C 20.9602 -21.5077
16 C1y C 22.1487 -23.5912
17 O1a O 24.5548 -23.6020
18 C1b C 19.7559 -20.8155
19 C1y C 20.9546 -22.8862
20 O1a O 22.1460 -24.9750
21 O2a O 18.5481 -21.4868
22 O1a O 19.7536 -23.3778
23 C1y C 28.1336 -18.7247
24 C1y C 28.1458 -20.1063
25 O2x O 26.9360 -18.0476
26 C1y C 26.9523 -20.8126
27 O1a O 29.3533 -20.7962
28 C1y C 25.7465 -18.7396
29 C1y C 25.7477 -20.1283
30 O2a O 26.9645 -22.1940
31 C1a C 24.5331 -18.0668
32 O2a O 24.5602 -20.8245
33 C1z C 32.9329 -15.9621
34 C1y C 34.1357 -15.2850
35 C1y C 32.9329 -17.3402
36 C1x C 31.7417 -15.2733
37 C4a C 32.9271 -14.5778
38 C1y C 35.3341 -15.9736
39 C1x C 34.1417 -13.9009
40 C1x C 34.1183 -18.0417
41 C1x C 31.7417 -18.0417
42 C1x C 30.5388 -15.9621
43 O4a O 31.7184 -13.8951
44 C1z C 36.5197 -15.2967
45 C1x C 35.3341 -17.3519
46 C1x C 35.3575 -13.2111
47 C1y C 30.5388 -17.3402
48 C1z C 36.5371 -13.9185
49 C1x C 38.9021 -15.3201
50 O1a O 36.5080 -16.6751
51 O2a O 29.3476 -18.0417
52 C1y C 37.7460 -13.2405
53 C1a C 36.5314 -12.5344
54 C1x C 38.9195 -13.9477
55 C2y C 37.7577 -11.8564
56 C1x C 37.3308 -10.5480
57 C2x C 39.1241 -11.8564
58 O7x O 38.4344 -9.7484
59 C7x C 39.5567 -10.5480
60 O6a O 40.8766 -10.1096
61 C1a C 28.1769 -22.8940
BOND 68
1 4 7 1
2 4 8 1 #Up
3 5 9 1 #Up
4 7 10 1 #Down
5 8 11 1
6 5 7 1
7 1 2 1
8 1 3 1
9 2 4 1
10 3 5 1
11 3 6 1 #Down
12 29 32 1 #Up
13 28 29 1
14 16 19 1
15 12 13 1
16 12 14 1
17 13 15 1
18 14 16 1
19 14 17 1 #Down
20 15 18 1 #Up
21 15 19 1
22 16 20 1 #Up
23 18 21 1
24 19 22 1 #Down
25 23 24 1
26 23 25 1
27 24 26 1
28 24 27 1 #Up
29 25 28 1
30 26 29 1
31 26 30 1 #Down
32 33 34 1
33 33 35 1
34 33 36 1
35 33 37 1 #Up
36 34 38 1
37 34 39 1
38 35 40 1
39 35 41 1
40 36 42 1
41 37 43 2
42 38 44 1
43 38 45 1
44 39 46 1
45 41 47 1
46 44 48 1
47 44 49 1
48 44 50 1 #Up
49 47 51 1 #Up
50 48 52 1
51 48 53 1 #Up
52 49 54 1
53 52 55 1
54 55 56 1
55 55 57 2
56 56 58 1
57 57 59 1
58 59 60 2
59 40 45 1
60 42 47 1
61 46 48 1
62 52 54 1
63 58 59 1
64 28 31 1 #Down
65 23 51 1 #Up
66 12 32 1 #Up
67 1 21 1 #Up
68 30 61 1
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