Showing metabocard for Silenoside C (HMDB0034390)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 19:13:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:54:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0034390 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Silenoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Silenoside C belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Silenoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0034390 (Silenoside C)
Mrv0541 05061307472D
107118 0 0 0 0 999 V2000
8.6371 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 5.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -5.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7805 4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7806 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 5.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 -0.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2095 4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 5.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2095 4.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 4.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 2.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7805 2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7793 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 6.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -5.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 -3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4951 6.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 -0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9240 5.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 -2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 6.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -4.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 5.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 -3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9240 3.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 3.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 -2.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 3.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 0.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 0.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7806 4.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 -0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 4.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -4.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 2.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 -0.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 2.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
16 15 1 0 0 0 0
24 1 1 0 0 0 0
25 2 1 0 0 0 0
26 9 2 0 0 0 0
27 17 1 0 0 0 0
27 26 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 11 1 0 0 0 0
33 10 1 0 0 0 0
34 18 1 0 0 0 0
35 12 1 0 0 0 0
36 24 1 0 0 0 0
37 28 1 0 0 0 0
38 29 1 0 0 0 0
39 30 1 0 0 0 0
40 31 1 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
43 36 1 0 0 0 0
44 37 1 0 0 0 0
45 38 1 0 0 0 0
46 41 1 0 0 0 0
47 42 1 0 0 0 0
50 25 1 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
52 49 1 0 0 0 0
53 43 1 0 0 0 0
54 48 1 0 0 0 0
55 51 1 0 0 0 0
56 52 1 0 0 0 0
57 44 1 0 0 0 0
58 45 1 0 0 0 0
59 46 1 0 0 0 0
60 47 1 0 0 0 0
61 54 1 0 0 0 0
62 53 1 0 0 0 0
63 55 1 0 0 0 0
65 3 1 0 0 0 0
65 4 1 0 0 0 0
65 15 1 0 0 0 0
65 17 1 0 0 0 0
66 5 1 0 0 0 0
66 13 1 0 0 0 0
66 32 1 0 0 0 0
66 33 1 0 0 0 0
67 6 1 0 0 0 0
67 23 1 0 0 0 0
67 32 1 0 0 0 0
67 35 1 0 0 0 0
68 7 1 0 0 0 0
68 14 1 0 0 0 0
68 33 1 0 0 0 0
69 8 1 0 0 0 0
69 18 1 0 0 0 0
69 26 1 0 0 0 0
69 68 1 0 0 0 0
70 16 1 0 0 0 0
70 27 1 0 0 0 0
70 34 1 0 0 0 0
70 64 1 0 0 0 0
71 19 1 0 0 0 0
72 20 1 0 0 0 0
73 23 2 0 0 0 0
74 28 1 0 0 0 0
75 29 1 0 0 0 0
76 34 1 0 0 0 0
77 36 1 0 0 0 0
78 37 1 0 0 0 0
79 38 1 0 0 0 0
80 39 1 0 0 0 0
81 40 1 0 0 0 0
82 41 1 0 0 0 0
83 42 1 0 0 0 0
84 43 1 0 0 0 0
85 44 1 0 0 0 0
86 45 1 0 0 0 0
87 46 1 0 0 0 0
88 47 1 0 0 0 0
89 48 1 0 0 0 0
90 49 1 0 0 0 0
91 56 2 0 0 0 0
92 56 1 0 0 0 0
93 64 2 0 0 0 0
94 21 1 0 0 0 0
94 57 1 0 0 0 0
95 22 1 0 0 0 0
95 58 1 0 0 0 0
96 24 1 0 0 0 0
96 62 1 0 0 0 0
97 25 1 0 0 0 0
97 61 1 0 0 0 0
98 30 1 0 0 0 0
98 59 1 0 0 0 0
99 31 1 0 0 0 0
99 60 1 0 0 0 0
100 35 1 0 0 0 0
100 63 1 0 0 0 0
101 50 1 0 0 0 0
101 57 1 0 0 0 0
102 51 1 0 0 0 0
102 58 1 0 0 0 0
103 52 1 0 0 0 0
103 63 1 0 0 0 0
104 54 1 0 0 0 0
104 59 1 0 0 0 0
105 53 1 0 0 0 0
105 61 1 0 0 0 0
106 55 1 0 0 0 0
106 60 1 0 0 0 0
107 62 1 0 0 0 0
107 64 1 0 0 0 0
M END
3D MOL for HMDB0034390 (Silenoside C)HMDB0034390
RDKit 3D
Silenoside C
217228 0 0 0 0 0 0 0 0999 V2000
5.4991 1.0879 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2688 0.5257 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9259 1.2861 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 0.5110 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 -0.0501 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 0.2018 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 0.9061 1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 -0.2968 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.7679 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -2.4243 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.2098 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 -3.2630 2.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -2.5945 3.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 -0.8121 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 -0.0853 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.0891 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -0.6365 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 -0.5833 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 0.7705 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 0.7904 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -0.3268 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 0.7646 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8212 1.8038 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2554 1.9569 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8692 0.8459 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1554 1.0287 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4167 0.6033 -2.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0331 -0.6862 -2.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 -1.2572 -3.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6938 -2.4363 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8677 -0.5059 -4.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0660 -1.5519 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2690 -2.8518 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1944 -1.1659 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1576 -1.9017 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2732 -2.7214 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0295 -2.2017 1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2146 -2.9452 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8504 -4.2241 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9371 -5.0694 2.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8022 -4.9484 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4243 -6.0122 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9088 -4.1425 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8758 -4.8237 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2008 0.3276 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4158 0.8289 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1013 1.6040 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3120 2.8256 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2258 3.6500 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3545 4.8772 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2679 5.7735 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5969 2.9685 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8114 2.6401 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5162 1.7263 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6864 0.9788 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3663 0.8523 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7626 0.0324 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 2.4394 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 2.1435 -2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1299 3.9618 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 4.6730 -2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7619 2.1086 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 2.3529 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 2.5859 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 1.4802 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 2.2791 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 0.5789 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 -0.5232 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 1.3271 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 0.5134 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 1.4446 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -0.5221 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7714 0.0279 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 0.2615 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9929 1.6364 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2870 2.0631 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9588 1.8319 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1708 1.6722 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5074 2.7390 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9122 2.8393 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3560 4.0417 -0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4029 5.0695 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5540 4.8606 -2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2670 5.4204 -3.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7357 3.3796 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2866 3.1086 -3.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4455 2.6083 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5230 2.9360 -3.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4653 0.5745 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3357 -0.1057 -1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0218 -0.4193 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1378 -0.5764 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6817 -1.8695 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8437 -1.8883 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2018 -3.1874 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2328 -3.9623 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7354 -5.2556 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5077 -3.9607 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7687 -5.2612 0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3914 -3.8758 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3430 -4.7630 2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9160 -2.4485 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9475 -1.7748 3.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -1.6053 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2357 -2.5543 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -0.9259 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 -1.5311 -2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 1.0807 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 2.1286 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 0.5143 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3475 0.6962 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 1.1376 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 -1.9159 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 -2.1839 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -3.5339 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -2.1237 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -3.1377 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 -3.1615 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -4.2498 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -2.4094 4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 -2.0632 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8205 -3.6869 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -0.2695 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -0.7952 3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 1.0274 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 -1.1385 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -1.4428 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.7909 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 1.3635 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 -0.0329 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 -1.1371 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -0.8658 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 0.9548 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2435 -0.2192 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 1.4282 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5952 2.7697 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0584 2.7611 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4785 2.1078 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9696 -0.6860 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1029 -0.5647 -5.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 -1.5180 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6191 -3.4943 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1476 -1.4687 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9096 -2.6079 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9838 -2.3779 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6442 -3.1952 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4661 -3.9875 3.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7943 -4.6981 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1617 -5.4779 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8344 -6.8025 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8767 -4.1522 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1668 -5.5211 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0011 0.5865 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5203 1.6633 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0235 3.9316 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3664 5.3180 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7978 4.5366 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8121 6.3220 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3857 3.6335 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0023 2.3442 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5408 1.9575 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6469 0.0712 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1637 0.1885 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1476 0.1442 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 3.0078 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 1.9486 -3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7780 1.3009 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2168 4.3475 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 2.8647 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 1.6424 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 3.3343 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 3.5802 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 2.7954 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.6633 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.8067 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 3.0731 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -0.5974 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -0.2804 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 -1.5415 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 2.2993 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 1.4924 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.1750 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 2.2530 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 -0.8112 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6267 -0.1472 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2547 3.2243 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8832 2.7908 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3970 1.0628 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0274 1.6123 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0794 1.2021 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3796 2.0402 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4406 5.0779 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6012 6.0150 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5020 5.2666 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6272 6.3509 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 2.9512 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5281 3.3309 -4.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7219 1.5311 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0908 2.1510 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6137 0.9748 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1906 0.0383 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6920 -1.3231 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9470 -2.4610 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1708 -3.1591 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2833 -4.2119 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9028 -3.4590 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2692 -5.6277 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4142 -3.4685 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5590 -5.3076 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8165 -4.1234 3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5549 -5.6509 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0156 -2.3909 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3495 -1.0625 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 -2.0912 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 -2.8956 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -1.2264 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 -2.5076 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
28 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
34 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
24 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
58 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
4 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
78 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
95 98 1 0
98 99 1 0
98100 1 0
100101 1 0
100102 1 0
102103 1 0
72104 1 0
104105 1 0
104106 1 0
106107 1 0
106 2 1 0
15 8 1 0
67 16 1 0
91 74 1 0
102 93 1 0
70 8 1 0
87 80 1 0
65 19 1 0
62 20 1 0
45 26 1 0
56 47 1 0
43 36 1 0
1108 1 0
1109 1 0
1110 1 0
2111 1 0
4112 1 0
9113 1 0
9114 1 0
10115 1 0
10116 1 0
12117 1 0
12118 1 0
12119 1 0
13120 1 0
13121 1 0
13122 1 0
14123 1 0
14124 1 0
15125 1 0
17126 1 0
18127 1 0
18128 1 0
19129 1 0
21130 1 0
21131 1 0
21132 1 0
22133 1 0
22134 1 0
23135 1 0
23136 1 0
24137 1 0
26138 1 0
28139 1 0
31140 1 0
32141 1 0
33142 1 0
34143 1 0
36144 1 0
38145 1 0
38146 1 0
39147 1 0
40148 1 0
41149 1 0
42150 1 0
43151 1 0
44152 1 0
45153 1 0
47154 1 0
49155 1 0
50156 1 0
50157 1 0
51158 1 0
52159 1 0
53160 1 0
54161 1 0
55162 1 0
56163 1 0
57164 1 0
59165 1 0
59166 1 0
59167 1 0
60168 1 0
62169 1 0
63170 1 0
63171 1 0
64172 1 0
64173 1 0
66174 1 0
66175 1 0
66176 1 0
68177 1 0
68178 1 0
68179 1 0
69180 1 0
69181 1 0
70182 1 0
71183 1 0
72184 1 0
74185 1 0
76186 1 0
77187 1 0
77188 1 0
77189 1 0
78190 1 0
80191 1 0
82192 1 0
82193 1 0
83194 1 0
84195 1 0
85196 1 0
86197 1 0
87198 1 0
88199 1 0
89200 1 0
90201 1 0
91202 1 0
93203 1 0
95204 1 0
96205 1 0
96206 1 0
97207 1 0
98208 1 0
99209 1 0
100210 1 0
101211 1 0
102212 1 0
103213 1 0
104214 1 0
105215 1 0
106216 1 0
107217 1 0
M END
3D SDF for HMDB0034390 (Silenoside C)
Mrv0541 05061307472D
107118 0 0 0 0 999 V2000
8.6371 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 5.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -5.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7805 4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7806 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 5.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 -0.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2095 4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 5.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2095 4.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 4.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 2.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7805 2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 -0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7793 0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 6.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -5.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 -3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4951 6.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 -0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9240 5.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 -2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 6.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -4.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 5.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 -3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9240 3.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 3.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 -2.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 3.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 0.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 0.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7806 4.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 -0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0661 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3516 4.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -4.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4950 2.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 -0.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 2.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6371 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
16 15 1 0 0 0 0
24 1 1 0 0 0 0
25 2 1 0 0 0 0
26 9 2 0 0 0 0
27 17 1 0 0 0 0
27 26 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 11 1 0 0 0 0
33 10 1 0 0 0 0
34 18 1 0 0 0 0
35 12 1 0 0 0 0
36 24 1 0 0 0 0
37 28 1 0 0 0 0
38 29 1 0 0 0 0
39 30 1 0 0 0 0
40 31 1 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
43 36 1 0 0 0 0
44 37 1 0 0 0 0
45 38 1 0 0 0 0
46 41 1 0 0 0 0
47 42 1 0 0 0 0
50 25 1 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
52 49 1 0 0 0 0
53 43 1 0 0 0 0
54 48 1 0 0 0 0
55 51 1 0 0 0 0
56 52 1 0 0 0 0
57 44 1 0 0 0 0
58 45 1 0 0 0 0
59 46 1 0 0 0 0
60 47 1 0 0 0 0
61 54 1 0 0 0 0
62 53 1 0 0 0 0
63 55 1 0 0 0 0
65 3 1 0 0 0 0
65 4 1 0 0 0 0
65 15 1 0 0 0 0
65 17 1 0 0 0 0
66 5 1 0 0 0 0
66 13 1 0 0 0 0
66 32 1 0 0 0 0
66 33 1 0 0 0 0
67 6 1 0 0 0 0
67 23 1 0 0 0 0
67 32 1 0 0 0 0
67 35 1 0 0 0 0
68 7 1 0 0 0 0
68 14 1 0 0 0 0
68 33 1 0 0 0 0
69 8 1 0 0 0 0
69 18 1 0 0 0 0
69 26 1 0 0 0 0
69 68 1 0 0 0 0
70 16 1 0 0 0 0
70 27 1 0 0 0 0
70 34 1 0 0 0 0
70 64 1 0 0 0 0
71 19 1 0 0 0 0
72 20 1 0 0 0 0
73 23 2 0 0 0 0
74 28 1 0 0 0 0
75 29 1 0 0 0 0
76 34 1 0 0 0 0
77 36 1 0 0 0 0
78 37 1 0 0 0 0
79 38 1 0 0 0 0
80 39 1 0 0 0 0
81 40 1 0 0 0 0
82 41 1 0 0 0 0
83 42 1 0 0 0 0
84 43 1 0 0 0 0
85 44 1 0 0 0 0
86 45 1 0 0 0 0
87 46 1 0 0 0 0
88 47 1 0 0 0 0
89 48 1 0 0 0 0
90 49 1 0 0 0 0
91 56 2 0 0 0 0
92 56 1 0 0 0 0
93 64 2 0 0 0 0
94 21 1 0 0 0 0
94 57 1 0 0 0 0
95 22 1 0 0 0 0
95 58 1 0 0 0 0
96 24 1 0 0 0 0
96 62 1 0 0 0 0
97 25 1 0 0 0 0
97 61 1 0 0 0 0
98 30 1 0 0 0 0
98 59 1 0 0 0 0
99 31 1 0 0 0 0
99 60 1 0 0 0 0
100 35 1 0 0 0 0
100 63 1 0 0 0 0
101 50 1 0 0 0 0
101 57 1 0 0 0 0
102 51 1 0 0 0 0
102 58 1 0 0 0 0
103 52 1 0 0 0 0
103 63 1 0 0 0 0
104 54 1 0 0 0 0
104 59 1 0 0 0 0
105 53 1 0 0 0 0
105 61 1 0 0 0 0
106 55 1 0 0 0 0
106 60 1 0 0 0 0
107 62 1 0 0 0 0
107 64 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034390
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C70H110O37/c1-24-36(77)43(84)53(105-61-54(104-59-46(87)41(82)39(80)30(19-71)98-59)48(89)50(25(2)97-61)101-57-44(85)37(78)28(74)21-94-57)62(96-24)107-64(93)70-16-15-65(3,4)17-27(70)26-9-10-33-66(5)13-12-35(67(6,23-73)32(66)11-14-68(33,7)69(26,8)18-34(70)76)100-63-55(106-60-47(88)42(83)40(81)31(20-72)99-60)51(49(90)52(103-63)56(91)92)102-58-45(86)38(79)29(75)22-95-58/h9,23-25,27-55,57-63,71-72,74-90H,10-22H2,1-8H3,(H,91,92)
> <INCHI_KEY>
CXYICQJQCAFDTE-UHFFFAOYSA-N
> <FORMULA>
C70H110O37
> <MOLECULAR_WEIGHT>
1543.6002
> <EXACT_MASS>
1542.672594534
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
155.74802433715263
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.15
> <JCHEM_LOGP>
-4.821218899000002
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.727291851832351
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2818261818658985
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6902614622956813
> <JCHEM_POLAR_SURFACE_AREA>
585.0300000000003
> <JCHEM_REFRACTIVITY>
347.69779999999963
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0034390 (Silenoside C)HMDB0034390
RDKit 3D
Silenoside C
217228 0 0 0 0 0 0 0 0999 V2000
5.4991 1.0879 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2688 0.5257 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9259 1.2861 -0.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 0.5110 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 -0.0501 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 0.2018 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 0.9061 1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 -0.2968 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.7679 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -2.4243 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.2098 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 -3.2630 2.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -2.5945 3.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 -0.8121 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 -0.0853 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.0891 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -0.6365 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 -0.5833 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 0.7705 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 0.7904 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9160 -0.3268 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 0.7646 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8212 1.8038 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2554 1.9569 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8692 0.8459 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1554 1.0287 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4167 0.6033 -2.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0331 -0.6862 -2.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 -1.2572 -3.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6938 -2.4363 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8677 -0.5059 -4.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0660 -1.5519 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2690 -2.8518 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1944 -1.1659 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1576 -1.9017 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2732 -2.7214 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0295 -2.2017 1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2146 -2.9452 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8504 -4.2241 2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9371 -5.0694 2.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8022 -4.9484 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4243 -6.0122 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9088 -4.1425 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8758 -4.8237 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2008 0.3276 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4158 0.8289 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1013 1.6040 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3120 2.8256 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2258 3.6500 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3545 4.8772 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2679 5.7735 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5969 2.9685 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8114 2.6401 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5162 1.7263 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6864 0.9788 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3663 0.8523 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7626 0.0324 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 2.4394 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 2.1435 -2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1299 3.9618 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 4.6730 -2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7619 2.1086 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 2.3529 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 2.5859 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 1.4802 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 2.2791 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 0.5789 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 -0.5232 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 1.3271 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 0.5134 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 1.4446 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6341 -0.5221 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7714 0.0279 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 0.2615 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9929 1.6364 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2870 2.0631 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9588 1.8319 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1708 1.6722 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5074 2.7390 -0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9122 2.8393 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3560 4.0417 -0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4029 5.0695 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5540 4.8606 -2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2670 5.4204 -3.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7357 3.3796 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2866 3.1086 -3.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4455 2.6083 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5230 2.9360 -3.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4653 0.5745 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3357 -0.1057 -1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0218 -0.4193 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1378 -0.5764 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6817 -1.8695 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8437 -1.8883 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2018 -3.1874 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2328 -3.9623 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7354 -5.2556 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5077 -3.9607 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7687 -5.2612 0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3914 -3.8758 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3430 -4.7630 2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9160 -2.4485 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9475 -1.7748 3.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2187 -1.6053 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2357 -2.5543 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -0.9259 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 -1.5311 -2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 1.0807 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 2.1286 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 0.5143 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3475 0.6962 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 1.1376 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 -1.9159 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 -2.1839 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -3.5339 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 -2.1237 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -3.1377 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 -3.1615 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -4.2498 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -2.4094 4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 -2.0632 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8205 -3.6869 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -0.2695 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -0.7952 3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 1.0274 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 -1.1385 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -1.4428 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.7909 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 1.3635 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 -0.0329 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 -1.1371 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -0.8658 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 0.9548 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2435 -0.2192 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 1.4282 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5952 2.7697 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0584 2.7611 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4785 2.1078 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9696 -0.6860 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1029 -0.5647 -5.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 -1.5180 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6191 -3.4943 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1476 -1.4687 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9096 -2.6079 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9838 -2.3779 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6442 -3.1952 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4661 -3.9875 3.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7943 -4.6981 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1617 -5.4779 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8344 -6.8025 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8767 -4.1522 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1668 -5.5211 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0011 0.5865 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5203 1.6633 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0235 3.9316 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3664 5.3180 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7978 4.5366 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8121 6.3220 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3857 3.6335 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0023 2.3442 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5408 1.9575 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6469 0.0712 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1637 0.1885 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1476 0.1442 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 3.0078 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 1.9486 -3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7780 1.3009 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2168 4.3475 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 2.8647 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 1.6424 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 3.3343 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 3.5802 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 2.7954 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.6633 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.8067 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 3.0731 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -0.5974 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -0.2804 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 -1.5415 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 2.2993 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 1.4924 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.1750 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 2.2530 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 -0.8112 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6267 -0.1472 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2547 3.2243 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8832 2.7908 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3970 1.0628 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0274 1.6123 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0794 1.2021 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3796 2.0402 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4406 5.0779 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6012 6.0150 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5020 5.2666 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6272 6.3509 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 2.9512 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5281 3.3309 -4.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7219 1.5311 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0908 2.1510 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6137 0.9748 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1906 0.0383 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6920 -1.3231 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9470 -2.4610 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1708 -3.1591 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2833 -4.2119 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9028 -3.4590 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2692 -5.6277 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4142 -3.4685 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5590 -5.3076 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8165 -4.1234 3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5549 -5.6509 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0156 -2.3909 3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3495 -1.0625 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3085 -2.0912 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3993 -2.8956 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -1.2264 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 -2.5076 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
28 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
34 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
24 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
58 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
4 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
78 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
95 98 1 0
98 99 1 0
98100 1 0
100101 1 0
100102 1 0
102103 1 0
72104 1 0
104105 1 0
104106 1 0
106107 1 0
106 2 1 0
15 8 1 0
67 16 1 0
91 74 1 0
102 93 1 0
70 8 1 0
87 80 1 0
65 19 1 0
62 20 1 0
45 26 1 0
56 47 1 0
43 36 1 0
1108 1 0
1109 1 0
1110 1 0
2111 1 0
4112 1 0
9113 1 0
9114 1 0
10115 1 0
10116 1 0
12117 1 0
12118 1 0
12119 1 0
13120 1 0
13121 1 0
13122 1 0
14123 1 0
14124 1 0
15125 1 0
17126 1 0
18127 1 0
18128 1 0
19129 1 0
21130 1 0
21131 1 0
21132 1 0
22133 1 0
22134 1 0
23135 1 0
23136 1 0
24137 1 0
26138 1 0
28139 1 0
31140 1 0
32141 1 0
33142 1 0
34143 1 0
36144 1 0
38145 1 0
38146 1 0
39147 1 0
40148 1 0
41149 1 0
42150 1 0
43151 1 0
44152 1 0
45153 1 0
47154 1 0
49155 1 0
50156 1 0
50157 1 0
51158 1 0
52159 1 0
53160 1 0
54161 1 0
55162 1 0
56163 1 0
57164 1 0
59165 1 0
59166 1 0
59167 1 0
60168 1 0
62169 1 0
63170 1 0
63171 1 0
64172 1 0
64173 1 0
66174 1 0
66175 1 0
66176 1 0
68177 1 0
68178 1 0
68179 1 0
69180 1 0
69181 1 0
70182 1 0
71183 1 0
72184 1 0
74185 1 0
76186 1 0
77187 1 0
77188 1 0
77189 1 0
78190 1 0
80191 1 0
82192 1 0
82193 1 0
83194 1 0
84195 1 0
85196 1 0
86197 1 0
87198 1 0
88199 1 0
89200 1 0
90201 1 0
91202 1 0
93203 1 0
95204 1 0
96205 1 0
96206 1 0
97207 1 0
98208 1 0
99209 1 0
100210 1 0
101211 1 0
102212 1 0
103213 1 0
104214 1 0
105215 1 0
106216 1 0
107217 1 0
M END
PDB for HMDB0034390 (Silenoside C)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 16.123 -3.817 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.457 2.343 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.798 5.063 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.778 5.063 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.120 0.033 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.776 -4.997 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.801 -0.022 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.121 -2.277 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.787 1.573 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.453 0.803 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.453 -3.817 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.452 -1.507 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.786 -0.737 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.787 -3.047 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.122 3.113 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.122 1.573 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.454 3.113 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.454 -1.507 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 18.790 10.043 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.216 -9.977 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.124 9.273 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.884 -0.737 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.796 -4.997 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.123 -2.277 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.124 3.113 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.121 0.803 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.454 1.573 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 21.457 10.043 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -9.217 -1.507 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.456 9.273 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.216 -8.437 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.120 -3.047 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.453 -0.737 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.788 -0.737 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.452 -3.047 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.456 -1.507 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.791 9.273 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.217 -3.047 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.123 10.043 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.550 -7.667 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.789 9.273 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.550 -6.127 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.456 0.033 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.791 7.733 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.883 -3.817 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.789 7.733 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.216 -5.357 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.790 5.423 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.882 -1.507 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.124 4.653 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.882 -3.047 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.549 -0.737 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.123 0.803 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.456 4.653 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.549 -3.817 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.549 0.803 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.457 6.963 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.550 -3.047 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.123 6.963 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.882 -6.127 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.456 3.113 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.789 0.033 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.215 -3.047 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 12.122 0.033 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 10.788 3.883 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.120 -1.507 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 2.786 -3.817 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.787 -1.507 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 8.121 -0.737 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 10.788 0.803 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 18.790 11.583 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -3.882 -10.747 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 2.323 -6.444 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 21.458 11.583 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -10.551 -0.737 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 11.132 -2.277 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 18.790 -2.277 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 24.125 10.043 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -10.551 -3.817 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 16.123 11.583 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -7.883 -8.437 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 13.455 10.043 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -7.993 -6.292 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 18.790 0.803 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 24.125 6.963 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -7.883 -5.357 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 13.455 6.963 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -6.121 -4.111 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 18.790 6.963 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -5.216 -0.737 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -1.215 1.573 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -3.882 1.573 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 12.122 -1.507 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 20.124 7.733 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -6.550 -1.507 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 14.789 -1.507 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 18.790 2.343 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 17.456 7.733 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -3.882 -7.667 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 0.119 -3.817 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 21.457 5.423 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -5.216 -3.817 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -1.215 -1.507 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 16.123 5.423 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 16.123 2.343 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -2.549 -5.357 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 13.455 0.803 0.000 0.00 0.00 O+0 CONECT 1 24 CONECT 2 25 CONECT 3 65 CONECT 4 65 CONECT 5 66 CONECT 6 67 CONECT 7 68 CONECT 8 69 CONECT 9 10 26 CONECT 10 9 33 CONECT 11 14 32 CONECT 12 13 35 CONECT 13 12 66 CONECT 14 11 68 CONECT 15 16 65 CONECT 16 15 70 CONECT 17 27 65 CONECT 18 34 69 CONECT 19 30 71 CONECT 20 31 72 CONECT 21 28 94 CONECT 22 29 95 CONECT 23 67 73 CONECT 24 1 36 96 CONECT 25 2 50 97 CONECT 26 9 27 69 CONECT 27 17 26 70 CONECT 28 21 37 74 CONECT 29 22 38 75 CONECT 30 19 39 98 CONECT 31 20 40 99 CONECT 32 11 66 67 CONECT 33 10 66 68 CONECT 34 18 70 76 CONECT 35 12 67 100 CONECT 36 24 43 77 CONECT 37 28 44 78 CONECT 38 29 45 79 CONECT 39 30 41 80 CONECT 40 31 42 81 CONECT 41 39 46 82 CONECT 42 40 47 83 CONECT 43 36 53 84 CONECT 44 37 57 85 CONECT 45 38 58 86 CONECT 46 41 59 87 CONECT 47 42 60 88 CONECT 48 50 54 89 CONECT 49 51 52 90 CONECT 50 25 48 101 CONECT 51 49 55 102 CONECT 52 49 56 103 CONECT 53 43 62 105 CONECT 54 48 61 104 CONECT 55 51 63 106 CONECT 56 52 91 92 CONECT 57 44 94 101 CONECT 58 45 95 102 CONECT 59 46 98 104 CONECT 60 47 99 106 CONECT 61 54 97 105 CONECT 62 53 96 107 CONECT 63 55 100 103 CONECT 64 70 93 107 CONECT 65 3 4 15 17 CONECT 66 5 13 32 33 CONECT 67 6 23 32 35 CONECT 68 7 14 33 69 CONECT 69 8 18 26 68 CONECT 70 16 27 34 64 CONECT 71 19 CONECT 72 20 CONECT 73 23 CONECT 74 28 CONECT 75 29 CONECT 76 34 CONECT 77 36 CONECT 78 37 CONECT 79 38 CONECT 80 39 CONECT 81 40 CONECT 82 41 CONECT 83 42 CONECT 84 43 CONECT 85 44 CONECT 86 45 CONECT 87 46 CONECT 88 47 CONECT 89 48 CONECT 90 49 CONECT 91 56 CONECT 92 56 CONECT 93 64 CONECT 94 21 57 CONECT 95 22 58 CONECT 96 24 62 CONECT 97 25 61 CONECT 98 30 59 CONECT 99 31 60 CONECT 100 35 63 CONECT 101 50 57 CONECT 102 51 58 CONECT 103 52 63 CONECT 104 54 59 CONECT 105 53 61 CONECT 106 55 60 CONECT 107 62 64 MASTER 0 0 0 0 0 0 0 0 107 0 236 0 END 3D PDB for HMDB0034390 (Silenoside C)COMPND HMDB0034390 HETATM 1 C1 UNL 1 5.499 1.088 -2.915 1.00 0.00 C HETATM 2 C2 UNL 1 6.269 0.526 -1.707 1.00 0.00 C HETATM 3 O1 UNL 1 5.926 1.286 -0.621 1.00 0.00 O HETATM 4 C3 UNL 1 5.483 0.511 0.471 1.00 0.00 C HETATM 5 O2 UNL 1 4.244 -0.050 0.157 1.00 0.00 O HETATM 6 C4 UNL 1 3.157 0.202 0.924 1.00 0.00 C HETATM 7 O3 UNL 1 3.269 0.906 1.958 1.00 0.00 O HETATM 8 C5 UNL 1 1.754 -0.297 0.627 1.00 0.00 C HETATM 9 C6 UNL 1 1.881 -1.768 0.369 1.00 0.00 C HETATM 10 C7 UNL 1 2.452 -2.424 1.572 1.00 0.00 C HETATM 11 C8 UNL 1 1.671 -2.210 2.841 1.00 0.00 C HETATM 12 C9 UNL 1 0.588 -3.263 2.892 1.00 0.00 C HETATM 13 C10 UNL 1 2.619 -2.595 3.984 1.00 0.00 C HETATM 14 C11 UNL 1 1.177 -0.812 3.003 1.00 0.00 C HETATM 15 C12 UNL 1 0.823 -0.085 1.769 1.00 0.00 C HETATM 16 C13 UNL 1 -0.579 -0.089 1.381 1.00 0.00 C HETATM 17 C14 UNL 1 -1.603 -0.636 2.034 1.00 0.00 C HETATM 18 C15 UNL 1 -3.007 -0.583 1.565 1.00 0.00 C HETATM 19 C16 UNL 1 -3.358 0.771 0.978 1.00 0.00 C HETATM 20 C17 UNL 1 -4.640 0.790 0.202 1.00 0.00 C HETATM 21 C18 UNL 1 -4.916 -0.327 -0.714 1.00 0.00 C HETATM 22 C19 UNL 1 -5.784 0.765 1.245 1.00 0.00 C HETATM 23 C20 UNL 1 -6.821 1.804 1.035 1.00 0.00 C HETATM 24 C21 UNL 1 -7.255 1.957 -0.385 1.00 0.00 C HETATM 25 O4 UNL 1 -7.869 0.846 -0.890 1.00 0.00 O HETATM 26 C22 UNL 1 -9.155 1.029 -1.319 1.00 0.00 C HETATM 27 O5 UNL 1 -9.417 0.603 -2.600 1.00 0.00 O HETATM 28 C23 UNL 1 -9.033 -0.686 -2.855 1.00 0.00 C HETATM 29 C24 UNL 1 -9.877 -1.257 -3.923 1.00 0.00 C HETATM 30 O6 UNL 1 -9.694 -2.436 -4.311 1.00 0.00 O HETATM 31 O7 UNL 1 -10.868 -0.506 -4.500 1.00 0.00 O HETATM 32 C25 UNL 1 -9.066 -1.552 -1.600 1.00 0.00 C HETATM 33 O8 UNL 1 -9.269 -2.852 -2.048 1.00 0.00 O HETATM 34 C26 UNL 1 -10.194 -1.166 -0.698 1.00 0.00 C HETATM 35 O9 UNL 1 -10.158 -1.902 0.478 1.00 0.00 O HETATM 36 C27 UNL 1 -11.273 -2.721 0.654 1.00 0.00 C HETATM 37 O10 UNL 1 -12.030 -2.202 1.720 1.00 0.00 O HETATM 38 C28 UNL 1 -13.215 -2.945 1.779 1.00 0.00 C HETATM 39 C29 UNL 1 -12.850 -4.224 2.492 1.00 0.00 C HETATM 40 O11 UNL 1 -13.937 -5.069 2.699 1.00 0.00 O HETATM 41 C30 UNL 1 -11.802 -4.948 1.732 1.00 0.00 C HETATM 42 O12 UNL 1 -12.424 -6.012 1.054 1.00 0.00 O HETATM 43 C31 UNL 1 -10.909 -4.142 0.852 1.00 0.00 C HETATM 44 O13 UNL 1 -10.876 -4.824 -0.393 1.00 0.00 O HETATM 45 C32 UNL 1 -10.201 0.328 -0.412 1.00 0.00 C HETATM 46 O14 UNL 1 -11.416 0.829 -0.890 1.00 0.00 O HETATM 47 C33 UNL 1 -12.101 1.604 0.068 1.00 0.00 C HETATM 48 O15 UNL 1 -12.312 2.826 -0.541 1.00 0.00 O HETATM 49 C34 UNL 1 -13.226 3.650 0.046 1.00 0.00 C HETATM 50 C35 UNL 1 -13.354 4.877 -0.859 1.00 0.00 C HETATM 51 O16 UNL 1 -14.268 5.773 -0.308 1.00 0.00 O HETATM 52 C36 UNL 1 -14.597 2.969 -0.023 1.00 0.00 C HETATM 53 O17 UNL 1 -14.811 2.640 -1.363 1.00 0.00 O HETATM 54 C37 UNL 1 -14.516 1.726 0.801 1.00 0.00 C HETATM 55 O18 UNL 1 -15.686 0.979 0.535 1.00 0.00 O HETATM 56 C38 UNL 1 -13.366 0.852 0.398 1.00 0.00 C HETATM 57 O19 UNL 1 -13.763 0.032 -0.651 1.00 0.00 O HETATM 58 C39 UNL 1 -6.042 2.439 -1.154 1.00 0.00 C HETATM 59 C40 UNL 1 -6.115 2.144 -2.622 1.00 0.00 C HETATM 60 C41 UNL 1 -6.130 3.962 -1.074 1.00 0.00 C HETATM 61 O20 UNL 1 -6.105 4.673 -2.038 1.00 0.00 O HETATM 62 C42 UNL 1 -4.762 2.109 -0.482 1.00 0.00 C HETATM 63 C43 UNL 1 -3.593 2.353 -1.390 1.00 0.00 C HETATM 64 C44 UNL 1 -2.415 2.586 -0.510 1.00 0.00 C HETATM 65 C45 UNL 1 -2.158 1.480 0.470 1.00 0.00 C HETATM 66 C46 UNL 1 -1.582 2.279 1.672 1.00 0.00 C HETATM 67 C47 UNL 1 -0.999 0.579 0.092 1.00 0.00 C HETATM 68 C48 UNL 1 -1.329 -0.523 -0.858 1.00 0.00 C HETATM 69 C49 UNL 1 0.154 1.327 -0.509 1.00 0.00 C HETATM 70 C50 UNL 1 1.395 0.513 -0.597 1.00 0.00 C HETATM 71 O21 UNL 1 2.421 1.445 -0.926 1.00 0.00 O HETATM 72 C51 UNL 1 6.634 -0.522 0.631 1.00 0.00 C HETATM 73 O22 UNL 1 7.771 0.028 0.121 1.00 0.00 O HETATM 74 C52 UNL 1 8.846 0.261 0.968 1.00 0.00 C HETATM 75 O23 UNL 1 8.993 1.636 1.145 1.00 0.00 O HETATM 76 C53 UNL 1 10.287 2.063 1.162 1.00 0.00 C HETATM 77 C54 UNL 1 10.959 1.832 2.499 1.00 0.00 C HETATM 78 C55 UNL 1 11.171 1.672 0.031 1.00 0.00 C HETATM 79 O24 UNL 1 11.507 2.739 -0.798 1.00 0.00 O HETATM 80 C56 UNL 1 12.912 2.839 -0.822 1.00 0.00 C HETATM 81 O25 UNL 1 13.356 4.042 -0.292 1.00 0.00 O HETATM 82 C57 UNL 1 13.403 5.070 -1.225 1.00 0.00 C HETATM 83 C58 UNL 1 14.554 4.861 -2.186 1.00 0.00 C HETATM 84 O26 UNL 1 14.267 5.420 -3.442 1.00 0.00 O HETATM 85 C59 UNL 1 14.736 3.380 -2.383 1.00 0.00 C HETATM 86 O27 UNL 1 15.287 3.109 -3.660 1.00 0.00 O HETATM 87 C60 UNL 1 13.446 2.608 -2.206 1.00 0.00 C HETATM 88 O28 UNL 1 12.523 2.936 -3.195 1.00 0.00 O HETATM 89 C61 UNL 1 10.465 0.574 -0.779 1.00 0.00 C HETATM 90 O29 UNL 1 11.336 -0.106 -1.588 1.00 0.00 O HETATM 91 C62 UNL 1 10.022 -0.419 0.340 1.00 0.00 C HETATM 92 O30 UNL 1 11.138 -0.576 1.093 1.00 0.00 O HETATM 93 C63 UNL 1 11.682 -1.869 1.058 1.00 0.00 C HETATM 94 O31 UNL 1 12.844 -1.888 0.304 1.00 0.00 O HETATM 95 C64 UNL 1 13.202 -3.187 0.015 1.00 0.00 C HETATM 96 C65 UNL 1 12.233 -3.962 -0.816 1.00 0.00 C HETATM 97 O32 UNL 1 12.735 -5.256 -1.105 1.00 0.00 O HETATM 98 C66 UNL 1 13.508 -3.961 1.293 1.00 0.00 C HETATM 99 O33 UNL 1 13.769 -5.261 0.955 1.00 0.00 O HETATM 100 C67 UNL 1 12.391 -3.876 2.275 1.00 0.00 C HETATM 101 O34 UNL 1 11.343 -4.763 2.045 1.00 0.00 O HETATM 102 C68 UNL 1 11.916 -2.449 2.393 1.00 0.00 C HETATM 103 O35 UNL 1 12.947 -1.775 3.102 1.00 0.00 O HETATM 104 C69 UNL 1 6.219 -1.605 -0.337 1.00 0.00 C HETATM 105 O36 UNL 1 7.236 -2.554 -0.423 1.00 0.00 O HETATM 106 C70 UNL 1 5.979 -0.926 -1.671 1.00 0.00 C HETATM 107 O37 UNL 1 6.882 -1.531 -2.583 1.00 0.00 O HETATM 108 H1 UNL 1 4.425 1.081 -2.723 1.00 0.00 H HETATM 109 H2 UNL 1 5.817 2.129 -3.118 1.00 0.00 H HETATM 110 H3 UNL 1 5.777 0.514 -3.831 1.00 0.00 H HETATM 111 H4 UNL 1 7.348 0.696 -2.017 1.00 0.00 H HETATM 112 H5 UNL 1 5.406 1.138 1.347 1.00 0.00 H HETATM 113 H6 UNL 1 2.627 -1.916 -0.464 1.00 0.00 H HETATM 114 H7 UNL 1 0.892 -2.184 0.076 1.00 0.00 H HETATM 115 H8 UNL 1 2.475 -3.534 1.344 1.00 0.00 H HETATM 116 H9 UNL 1 3.519 -2.124 1.668 1.00 0.00 H HETATM 117 H10 UNL 1 -0.011 -3.138 3.838 1.00 0.00 H HETATM 118 H11 UNL 1 -0.053 -3.161 2.000 1.00 0.00 H HETATM 119 H12 UNL 1 1.094 -4.250 2.895 1.00 0.00 H HETATM 120 H13 UNL 1 2.100 -2.409 4.965 1.00 0.00 H HETATM 121 H14 UNL 1 3.571 -2.063 3.928 1.00 0.00 H HETATM 122 H15 UNL 1 2.820 -3.687 3.974 1.00 0.00 H HETATM 123 H16 UNL 1 2.029 -0.269 3.520 1.00 0.00 H HETATM 124 H17 UNL 1 0.385 -0.795 3.769 1.00 0.00 H HETATM 125 H18 UNL 1 1.021 1.027 2.017 1.00 0.00 H HETATM 126 H19 UNL 1 -1.372 -1.139 2.940 1.00 0.00 H HETATM 127 H20 UNL 1 -3.201 -1.443 0.925 1.00 0.00 H HETATM 128 H21 UNL 1 -3.637 -0.791 2.488 1.00 0.00 H HETATM 129 H22 UNL 1 -3.675 1.364 1.905 1.00 0.00 H HETATM 130 H23 UNL 1 -5.130 -0.033 -1.764 1.00 0.00 H HETATM 131 H24 UNL 1 -4.185 -1.137 -0.785 1.00 0.00 H HETATM 132 H25 UNL 1 -5.857 -0.866 -0.388 1.00 0.00 H HETATM 133 H26 UNL 1 -5.361 0.955 2.275 1.00 0.00 H HETATM 134 H27 UNL 1 -6.244 -0.219 1.312 1.00 0.00 H HETATM 135 H28 UNL 1 -7.738 1.428 1.591 1.00 0.00 H HETATM 136 H29 UNL 1 -6.595 2.770 1.536 1.00 0.00 H HETATM 137 H30 UNL 1 -8.058 2.761 -0.398 1.00 0.00 H HETATM 138 H31 UNL 1 -9.478 2.108 -1.242 1.00 0.00 H HETATM 139 H32 UNL 1 -7.970 -0.686 -3.183 1.00 0.00 H HETATM 140 H33 UNL 1 -11.103 -0.565 -5.487 1.00 0.00 H HETATM 141 H34 UNL 1 -8.105 -1.518 -1.085 1.00 0.00 H HETATM 142 H35 UNL 1 -8.619 -3.494 -1.663 1.00 0.00 H HETATM 143 H36 UNL 1 -11.148 -1.469 -1.206 1.00 0.00 H HETATM 144 H37 UNL 1 -11.910 -2.608 -0.242 1.00 0.00 H HETATM 145 H38 UNL 1 -13.984 -2.378 2.362 1.00 0.00 H HETATM 146 H39 UNL 1 -13.644 -3.195 0.810 1.00 0.00 H HETATM 147 H40 UNL 1 -12.466 -3.987 3.526 1.00 0.00 H HETATM 148 H41 UNL 1 -14.794 -4.698 2.344 1.00 0.00 H HETATM 149 H42 UNL 1 -11.162 -5.478 2.510 1.00 0.00 H HETATM 150 H43 UNL 1 -11.834 -6.802 0.992 1.00 0.00 H HETATM 151 H44 UNL 1 -9.877 -4.152 1.290 1.00 0.00 H HETATM 152 H45 UNL 1 -10.167 -5.521 -0.358 1.00 0.00 H HETATM 153 H46 UNL 1 -10.001 0.586 0.634 1.00 0.00 H HETATM 154 H47 UNL 1 -11.520 1.663 1.020 1.00 0.00 H HETATM 155 H48 UNL 1 -13.023 3.932 1.083 1.00 0.00 H HETATM 156 H49 UNL 1 -12.366 5.318 -1.070 1.00 0.00 H HETATM 157 H50 UNL 1 -13.798 4.537 -1.830 1.00 0.00 H HETATM 158 H51 UNL 1 -13.812 6.322 0.377 1.00 0.00 H HETATM 159 H52 UNL 1 -15.386 3.634 0.351 1.00 0.00 H HETATM 160 H53 UNL 1 -14.002 2.344 -1.836 1.00 0.00 H HETATM 161 H54 UNL 1 -14.541 1.957 1.881 1.00 0.00 H HETATM 162 H55 UNL 1 -15.647 0.071 0.937 1.00 0.00 H HETATM 163 H56 UNL 1 -13.164 0.189 1.267 1.00 0.00 H HETATM 164 H57 UNL 1 -13.148 0.144 -1.424 1.00 0.00 H HETATM 165 H58 UNL 1 -6.561 3.008 -3.204 1.00 0.00 H HETATM 166 H59 UNL 1 -5.157 1.949 -3.116 1.00 0.00 H HETATM 167 H60 UNL 1 -6.778 1.301 -2.866 1.00 0.00 H HETATM 168 H61 UNL 1 -6.217 4.348 -0.069 1.00 0.00 H HETATM 169 H62 UNL 1 -4.638 2.865 0.358 1.00 0.00 H HETATM 170 H63 UNL 1 -3.405 1.642 -2.177 1.00 0.00 H HETATM 171 H64 UNL 1 -3.806 3.334 -1.908 1.00 0.00 H HETATM 172 H65 UNL 1 -2.630 3.580 -0.009 1.00 0.00 H HETATM 173 H66 UNL 1 -1.543 2.795 -1.151 1.00 0.00 H HETATM 174 H67 UNL 1 -1.239 1.663 2.483 1.00 0.00 H HETATM 175 H68 UNL 1 -2.501 2.807 2.079 1.00 0.00 H HETATM 176 H69 UNL 1 -0.914 3.073 1.339 1.00 0.00 H HETATM 177 H70 UNL 1 -0.476 -0.597 -1.605 1.00 0.00 H HETATM 178 H71 UNL 1 -2.175 -0.280 -1.540 1.00 0.00 H HETATM 179 H72 UNL 1 -1.343 -1.542 -0.438 1.00 0.00 H HETATM 180 H73 UNL 1 0.370 2.299 -0.095 1.00 0.00 H HETATM 181 H74 UNL 1 -0.130 1.492 -1.597 1.00 0.00 H HETATM 182 H75 UNL 1 1.416 -0.175 -1.463 1.00 0.00 H HETATM 183 H76 UNL 1 2.052 2.253 -1.309 1.00 0.00 H HETATM 184 H77 UNL 1 6.711 -0.811 1.673 1.00 0.00 H HETATM 185 H78 UNL 1 8.627 -0.147 1.958 1.00 0.00 H HETATM 186 H79 UNL 1 10.255 3.224 1.091 1.00 0.00 H HETATM 187 H80 UNL 1 10.883 2.791 3.103 1.00 0.00 H HETATM 188 H81 UNL 1 10.397 1.063 3.061 1.00 0.00 H HETATM 189 H82 UNL 1 12.027 1.612 2.440 1.00 0.00 H HETATM 190 H83 UNL 1 12.079 1.202 0.448 1.00 0.00 H HETATM 191 H84 UNL 1 13.380 2.040 -0.169 1.00 0.00 H HETATM 192 H85 UNL 1 12.441 5.078 -1.751 1.00 0.00 H HETATM 193 H86 UNL 1 13.601 6.015 -0.673 1.00 0.00 H HETATM 194 H87 UNL 1 15.502 5.267 -1.779 1.00 0.00 H HETATM 195 H88 UNL 1 14.627 6.351 -3.418 1.00 0.00 H HETATM 196 H89 UNL 1 15.481 2.951 -1.667 1.00 0.00 H HETATM 197 H90 UNL 1 14.528 3.331 -4.288 1.00 0.00 H HETATM 198 H91 UNL 1 13.722 1.531 -2.379 1.00 0.00 H HETATM 199 H92 UNL 1 12.091 2.151 -3.590 1.00 0.00 H HETATM 200 H93 UNL 1 9.614 0.975 -1.320 1.00 0.00 H HETATM 201 H94 UNL 1 11.191 0.038 -2.555 1.00 0.00 H HETATM 202 H95 UNL 1 9.692 -1.323 -0.214 1.00 0.00 H HETATM 203 H96 UNL 1 10.947 -2.461 0.487 1.00 0.00 H HETATM 204 H97 UNL 1 14.171 -3.159 -0.570 1.00 0.00 H HETATM 205 H98 UNL 1 11.283 -4.212 -0.232 1.00 0.00 H HETATM 206 H99 UNL 1 11.903 -3.459 -1.730 1.00 0.00 H HETATM 207 HA0 UNL 1 12.269 -5.628 -1.899 1.00 0.00 H HETATM 208 HA1 UNL 1 14.414 -3.468 1.733 1.00 0.00 H HETATM 209 HA2 UNL 1 14.559 -5.308 0.348 1.00 0.00 H HETATM 210 HA3 UNL 1 12.817 -4.123 3.293 1.00 0.00 H HETATM 211 HA4 UNL 1 11.555 -5.651 2.469 1.00 0.00 H HETATM 212 HA5 UNL 1 11.016 -2.391 3.051 1.00 0.00 H HETATM 213 HA6 UNL 1 13.349 -1.062 2.550 1.00 0.00 H HETATM 214 HA7 UNL 1 5.309 -2.091 0.070 1.00 0.00 H HETATM 215 HA8 UNL 1 7.399 -2.896 0.492 1.00 0.00 H HETATM 216 HA9 UNL 1 4.985 -1.226 -2.060 1.00 0.00 H HETATM 217 HB0 UNL 1 6.782 -2.508 -2.607 1.00 0.00 H CONECT 1 2 108 109 110 CONECT 2 3 106 111 CONECT 3 4 CONECT 4 5 72 112 CONECT 5 6 CONECT 6 7 7 8 CONECT 8 9 15 70 CONECT 9 10 113 114 CONECT 10 11 115 116 CONECT 11 12 13 14 CONECT 12 117 118 119 CONECT 13 120 121 122 CONECT 14 15 123 124 CONECT 15 16 125 CONECT 16 17 17 67 CONECT 17 18 126 CONECT 18 19 127 128 CONECT 19 20 65 129 CONECT 20 21 22 62 CONECT 21 130 131 132 CONECT 22 23 133 134 CONECT 23 24 135 136 CONECT 24 25 58 137 CONECT 25 26 CONECT 26 27 45 138 CONECT 27 28 CONECT 28 29 32 139 CONECT 29 30 30 31 CONECT 31 140 CONECT 32 33 34 141 CONECT 33 142 CONECT 34 35 45 143 CONECT 35 36 CONECT 36 37 43 144 CONECT 37 38 CONECT 38 39 145 146 CONECT 39 40 41 147 CONECT 40 148 CONECT 41 42 43 149 CONECT 42 150 CONECT 43 44 151 CONECT 44 152 CONECT 45 46 153 CONECT 46 47 CONECT 47 48 56 154 CONECT 48 49 CONECT 49 50 52 155 CONECT 50 51 156 157 CONECT 51 158 CONECT 52 53 54 159 CONECT 53 160 CONECT 54 55 56 161 CONECT 55 162 CONECT 56 57 163 CONECT 57 164 CONECT 58 59 60 62 CONECT 59 165 166 167 CONECT 60 61 61 168 CONECT 62 63 169 CONECT 63 64 170 171 CONECT 64 65 172 173 CONECT 65 66 67 CONECT 66 174 175 176 CONECT 67 68 69 CONECT 68 177 178 179 CONECT 69 70 180 181 CONECT 70 71 182 CONECT 71 183 CONECT 72 73 104 184 CONECT 73 74 CONECT 74 75 91 185 CONECT 75 76 CONECT 76 77 78 186 CONECT 77 187 188 189 CONECT 78 79 89 190 CONECT 79 80 CONECT 80 81 87 191 CONECT 81 82 CONECT 82 83 192 193 CONECT 83 84 85 194 CONECT 84 195 CONECT 85 86 87 196 CONECT 86 197 CONECT 87 88 198 CONECT 88 199 CONECT 89 90 91 200 CONECT 90 201 CONECT 91 92 202 CONECT 92 93 CONECT 93 94 102 203 CONECT 94 95 CONECT 95 96 98 204 CONECT 96 97 205 206 CONECT 97 207 CONECT 98 99 100 208 CONECT 99 209 CONECT 100 101 102 210 CONECT 101 211 CONECT 102 103 212 CONECT 103 213 CONECT 104 105 106 214 CONECT 105 215 CONECT 106 107 216 CONECT 107 217 END SMILES for HMDB0034390 (Silenoside C)CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O INCHI for HMDB0034390 (Silenoside C)InChI=1S/C70H110O37/c1-24-36(77)43(84)53(105-61-54(104-59-46(87)41(82)39(80)30(19-71)98-59)48(89)50(25(2)97-61)101-57-44(85)37(78)28(74)21-94-57)62(96-24)107-64(93)70-16-15-65(3,4)17-27(70)26-9-10-33-66(5)13-12-35(67(6,23-73)32(66)11-14-68(33,7)69(26,8)18-34(70)76)100-63-55(106-60-47(88)42(83)40(81)31(20-72)99-60)51(49(90)52(103-63)56(91)92)102-58-45(86)38(79)29(75)22-95-58/h9,23-25,27-55,57-63,71-72,74-90H,10-22H2,1-8H3,(H,91,92) 3D Structure for HMDB0034390 (Silenoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H110O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1543.6002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1542.672594534 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 229484-45-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H110O37/c1-24-36(77)43(84)53(105-61-54(104-59-46(87)41(82)39(80)30(19-71)98-59)48(89)50(25(2)97-61)101-57-44(85)37(78)28(74)21-94-57)62(96-24)107-64(93)70-16-15-65(3,4)17-27(70)26-9-10-33-66(5)13-12-35(67(6,23-73)32(66)11-14-68(33,7)69(26,8)18-34(70)76)100-63-55(106-60-47(88)42(83)40(81)31(20-72)99-60)51(49(90)52(103-63)56(91)92)102-58-45(86)38(79)29(75)22-95-58/h9,23-25,27-55,57-63,71-72,74-90H,10-22H2,1-8H3,(H,91,92) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CXYICQJQCAFDTE-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB012775 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00058036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85263576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Enzymes
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
- Gene Name:
- UGT2B4
- Uniprot ID:
- P06133
- Molecular weight:
- 60512.035
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
- Gene Name:
- UGT1A4
- Uniprot ID:
- P22310
- Molecular weight:
- 60024.535
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
- Gene Name:
- UGT2B7
- Uniprot ID:
- P16662
- Molecular weight:
- 60720.15
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
- Gene Name:
- UGT1A1
- Uniprot ID:
- P22309
- Molecular weight:
- 59590.91
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
- Gene Name:
- UGT1A9
- Uniprot ID:
- O60656
- Molecular weight:
- 59940.495
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
- Gene Name:
- UGT1A6
- Uniprot ID:
- P19224
- Molecular weight:
- 60750.215