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Showing metabocard for Agavoside G (HMDB0034417)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 19:15:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:54:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0034417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Agavoside G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agavoside G belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Agavoside G. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0034417 (Agavoside G)
Mrv0541 05061307482D
95105 0 0 0 0 999 V2000
-1.5991 3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8899 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 3.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4692 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 3.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9352 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8777 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4663 1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7099 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9550 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 3.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0290 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2665 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5464 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1986 -3.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6237 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8490 2.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0185 -3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 2.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3377 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4178 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8037 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3498 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9291 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8838 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0351 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7038 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0064 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3150 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8612 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1091 2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3951 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1864 1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -0.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7204 3.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1152 -0.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3890 2.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7750 1.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8673 -3.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1124 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 1.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1803 3.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5072 -3.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 2.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1577 2.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4724 -0.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 3.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1698 -2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 3.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5525 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 2.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6463 1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0412 -1.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6204 2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6977 1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7778 1.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7264 1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5752 0.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8551 0.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1925 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4950 0.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
21 1 1 0 0 0 0
21 8 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 6 1 0 0 0 0
24 12 1 0 0 0 0
25 9 1 0 0 0 0
25 12 1 0 0 0 0
26 7 1 0 0 0 0
27 14 1 0 0 0 0
27 26 1 0 0 0 0
28 13 1 0 0 0 0
28 26 1 0 0 0 0
29 20 1 0 0 0 0
30 13 1 0 0 0 0
31 15 1 0 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
34 18 1 0 0 0 0
35 14 1 0 0 0 0
36 22 1 0 0 0 0
36 30 1 0 0 0 0
37 23 1 0 0 0 0
38 29 1 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
41 37 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
45 38 1 0 0 0 0
46 42 1 0 0 0 0
47 41 1 0 0 0 0
48 44 1 0 0 0 0
50 33 1 0 0 0 0
50 44 1 0 0 0 0
51 34 1 0 0 0 0
52 49 1 0 0 0 0
52 51 1 0 0 0 0
53 43 1 0 0 0 0
54 46 1 0 0 0 0
55 45 1 0 0 0 0
56 47 1 0 0 0 0
57 48 1 0 0 0 0
58 49 1 0 0 0 0
59 53 1 0 0 0 0
60 4 1 0 0 0 0
60 10 1 0 0 0 0
60 24 1 0 0 0 0
60 27 1 0 0 0 0
61 5 1 0 0 0 0
61 28 1 0 0 0 0
61 35 1 0 0 0 0
61 36 1 0 0 0 0
62 11 1 0 0 0 0
62 22 1 0 0 0 0
63 15 1 0 0 0 0
64 16 1 0 0 0 0
65 17 1 0 0 0 0
66 18 1 0 0 0 0
67 29 1 0 0 0 0
68 35 2 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
71 39 1 0 0 0 0
72 40 1 0 0 0 0
73 41 1 0 0 0 0
74 42 1 0 0 0 0
75 43 1 0 0 0 0
76 44 1 0 0 0 0
77 45 1 0 0 0 0
78 46 1 0 0 0 0
79 47 1 0 0 0 0
80 48 1 0 0 0 0
81 49 1 0 0 0 0
82 62 1 0 0 0 0
83 19 1 0 0 0 0
83 54 1 0 0 0 0
84 20 1 0 0 0 0
84 55 1 0 0 0 0
85 23 1 0 0 0 0
85 56 1 0 0 0 0
86 25 1 0 0 0 0
86 57 1 0 0 0 0
87 31 1 0 0 0 0
87 54 1 0 0 0 0
88 32 1 0 0 0 0
88 59 1 0 0 0 0
89 33 1 0 0 0 0
89 57 1 0 0 0 0
90 34 1 0 0 0 0
90 58 1 0 0 0 0
91 50 1 0 0 0 0
91 58 1 0 0 0 0
92 51 1 0 0 0 0
92 59 1 0 0 0 0
93 52 1 0 0 0 0
93 56 1 0 0 0 0
94 53 1 0 0 0 0
94 55 1 0 0 0 0
95 30 1 0 0 0 0
95 62 1 0 0 0 0
M END
3D MOL for HMDB0034417 (Agavoside G)HMDB0034417
RDKit 3D
Agavoside G
197207 0 0 0 0 0 0 0 0999 V2000
11.7645 2.9933 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6246 1.8329 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9972 0.5075 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9260 0.1856 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5763 0.7997 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6391 2.1515 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 0.3514 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5830 0.5947 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4713 -0.2243 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3996 -0.1274 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8224 -1.4684 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -1.9947 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -3.2319 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -3.1633 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 -3.6453 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 -2.5480 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -3.0266 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 -2.5474 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 -3.3741 0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 -2.4514 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 -3.0437 3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -3.2351 3.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -2.3886 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 -1.1056 0.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8747 -0.5646 1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 0.7765 1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 1.3183 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 2.5468 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 3.1217 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1690 1.7075 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7580 0.9666 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 1.5975 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8146 1.4975 -1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2950 2.5416 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7627 2.7071 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4681 1.5460 -2.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0744 2.2967 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5362 3.3622 -4.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5728 2.0992 -3.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8693 3.2603 -3.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1465 1.0289 -2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1058 -0.0024 -3.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5689 -1.2262 -3.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9174 -1.6376 -4.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2508 -1.4794 -4.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1912 -1.6938 -3.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4120 -2.2459 -4.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5863 -2.6543 -2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6321 -3.9558 -3.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2070 -2.2512 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3917 -3.3820 -2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7378 1.0838 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0464 1.2523 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2782 1.8751 3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9183 1.0818 4.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2591 0.8838 4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9884 1.2609 5.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8564 1.5927 2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2401 1.6408 3.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3633 2.9969 2.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1945 3.9518 3.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9504 3.2015 3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0264 3.7197 4.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3977 -0.4103 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1639 -1.1315 2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6258 -2.9296 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 -2.4036 -1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -2.3927 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -1.0752 -1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -1.3978 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -0.7763 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -1.7805 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -1.9628 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.4897 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -0.2868 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -0.1805 2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0861 -0.5452 3.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.4304 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 1.8890 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4831 -0.0131 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 0.2420 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9137 1.1703 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7883 1.8185 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7279 0.8802 -1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4941 0.8586 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8360 1.2342 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4920 0.3502 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9385 1.1118 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8683 1.6521 -3.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7790 -0.9118 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0285 -0.7865 -2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9447 -1.5079 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7294 -1.9263 -1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6139 -0.4710 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7467 -0.3717 1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5504 3.7216 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3827 3.6750 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9145 2.7340 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1376 2.0855 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8433 -0.2282 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7355 0.1795 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3504 0.3179 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8032 -0.9773 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0714 2.6999 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3579 1.6756 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 -1.2484 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 0.2644 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 0.6096 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6802 -2.1732 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 -1.2327 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 -2.3477 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -4.0773 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8672 -3.4831 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -3.8354 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -4.3129 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -4.3279 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 -2.0620 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8685 -1.6293 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 -1.4921 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 -4.0611 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -2.4395 3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 -2.4661 4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -2.9830 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 -1.1286 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4181 0.5423 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 3.3010 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 2.2908 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1822 4.0997 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2577 2.7687 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2011 2.6838 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7473 3.5020 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9754 2.9439 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1590 3.5037 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3611 1.7344 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5425 1.3518 -3.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3397 3.1129 -4.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5050 1.6146 -4.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9156 3.1036 -3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1284 0.6702 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4562 -1.2850 -3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4871 -2.2995 -5.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4758 -0.5189 -5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4480 -0.7318 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9335 -2.6170 -3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2632 -2.6871 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0405 -4.5356 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2666 -1.8133 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3551 -3.6583 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0772 1.4507 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2554 2.0733 3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4441 -0.2215 3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8094 0.5532 5.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3974 2.2788 5.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2678 1.1284 6.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7374 1.0066 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5379 2.5377 3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3360 3.2125 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7944 4.3509 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3960 3.9373 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8098 4.6734 4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5561 -0.6632 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8220 -1.1490 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 -4.0174 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3879 -1.9837 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2867 -2.9603 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -0.6131 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 -1.6409 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 -0.6461 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 0.0127 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 -0.2014 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -1.9667 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -1.1641 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 -2.9290 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 -2.3736 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 0.6428 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 -0.4197 3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7320 2.5550 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1429 2.1699 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2880 2.1630 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3768 -1.1362 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2508 -0.7085 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7308 2.2218 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0296 1.1182 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4586 0.7392 3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3462 1.8473 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2885 2.8336 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1724 1.6263 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4504 0.0620 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6593 1.9198 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5005 0.4535 -3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8387 2.6121 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5615 -1.6816 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5919 -0.6057 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4836 -2.3501 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7571 -2.0049 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7692 -0.6954 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8316 -1.1318 1.8816 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
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
20 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
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
30 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
52 64 1 0
64 65 1 0
23 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
16 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
2 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
87 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
81 5 1 0
94 85 1 0
80 8 1 0
78 10 1 0
74 11 1 0
72 14 1 0
68 18 1 0
64 25 1 0
41 32 1 0
50 43 1 0
62 54 1 0
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
3100 1 0
3101 1 0
4102 1 0
4103 1 0
6104 1 0
8105 1 0
9106 1 0
9107 1 0
10108 1 0
11109 1 0
12110 1 0
12111 1 0
13112 1 0
13113 1 0
14114 1 0
15115 1 0
15116 1 0
16117 1 0
18118 1 0
20119 1 0
21120 1 0
21121 1 0
22122 1 0
23123 1 0
25124 1 0
27125 1 0
28126 1 0
28127 1 0
29128 1 0
30129 1 0
32130 1 0
34131 1 0
35132 1 0
35133 1 0
36134 1 0
37135 1 0
38136 1 0
39137 1 0
40138 1 0
41139 1 0
43140 1 0
45141 1 0
45142 1 0
46143 1 0
47144 1 0
48145 1 0
49146 1 0
50147 1 0
51148 1 0
52149 1 0
54150 1 0
56151 1 0
57152 1 0
57153 1 0
57154 1 0
58155 1 0
59156 1 0
60157 1 0
61158 1 0
62159 1 0
63160 1 0
64161 1 0
65162 1 0
66163 1 0
67164 1 0
68165 1 0
69166 1 0
70167 1 0
70168 1 0
71169 1 0
71170 1 0
73171 1 0
73172 1 0
73173 1 0
74174 1 0
75175 1 0
75176 1 0
79177 1 0
79178 1 0
79179 1 0
80180 1 0
81181 1 0
82182 1 0
82183 1 0
82184 1 0
83185 1 0
83186 1 0
85187 1 0
87188 1 0
88189 1 0
88190 1 0
89191 1 0
90192 1 0
91193 1 0
92194 1 0
93195 1 0
94196 1 0
95197 1 0
M END
3D SDF for HMDB0034417 (Agavoside G)
Mrv0541 05061307482D
95105 0 0 0 0 999 V2000
-1.5991 3.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8899 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 3.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4692 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 3.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9352 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8777 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4663 1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7099 -2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9550 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 3.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0290 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2665 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5464 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1986 -3.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6237 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8490 2.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0185 -3.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1644 2.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3377 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4178 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8037 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3498 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9291 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8838 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0351 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7038 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0064 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3150 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8612 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1091 2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3951 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1864 1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -0.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7204 3.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1152 -0.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3890 2.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7750 1.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8673 -3.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1124 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 1.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1803 3.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5072 -3.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 2.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1577 2.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2378 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4724 -0.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 3.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1698 -2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 3.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5525 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 2.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6463 1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0412 -1.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6204 2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6977 1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7778 1.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7264 1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5752 0.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8551 0.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1925 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4950 0.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
21 1 1 0 0 0 0
21 8 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 6 1 0 0 0 0
24 12 1 0 0 0 0
25 9 1 0 0 0 0
25 12 1 0 0 0 0
26 7 1 0 0 0 0
27 14 1 0 0 0 0
27 26 1 0 0 0 0
28 13 1 0 0 0 0
28 26 1 0 0 0 0
29 20 1 0 0 0 0
30 13 1 0 0 0 0
31 15 1 0 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
34 18 1 0 0 0 0
35 14 1 0 0 0 0
36 22 1 0 0 0 0
36 30 1 0 0 0 0
37 23 1 0 0 0 0
38 29 1 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
41 37 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
45 38 1 0 0 0 0
46 42 1 0 0 0 0
47 41 1 0 0 0 0
48 44 1 0 0 0 0
50 33 1 0 0 0 0
50 44 1 0 0 0 0
51 34 1 0 0 0 0
52 49 1 0 0 0 0
52 51 1 0 0 0 0
53 43 1 0 0 0 0
54 46 1 0 0 0 0
55 45 1 0 0 0 0
56 47 1 0 0 0 0
57 48 1 0 0 0 0
58 49 1 0 0 0 0
59 53 1 0 0 0 0
60 4 1 0 0 0 0
60 10 1 0 0 0 0
60 24 1 0 0 0 0
60 27 1 0 0 0 0
61 5 1 0 0 0 0
61 28 1 0 0 0 0
61 35 1 0 0 0 0
61 36 1 0 0 0 0
62 11 1 0 0 0 0
62 22 1 0 0 0 0
63 15 1 0 0 0 0
64 16 1 0 0 0 0
65 17 1 0 0 0 0
66 18 1 0 0 0 0
67 29 1 0 0 0 0
68 35 2 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
71 39 1 0 0 0 0
72 40 1 0 0 0 0
73 41 1 0 0 0 0
74 42 1 0 0 0 0
75 43 1 0 0 0 0
76 44 1 0 0 0 0
77 45 1 0 0 0 0
78 46 1 0 0 0 0
79 47 1 0 0 0 0
80 48 1 0 0 0 0
81 49 1 0 0 0 0
82 62 1 0 0 0 0
83 19 1 0 0 0 0
83 54 1 0 0 0 0
84 20 1 0 0 0 0
84 55 1 0 0 0 0
85 23 1 0 0 0 0
85 56 1 0 0 0 0
86 25 1 0 0 0 0
86 57 1 0 0 0 0
87 31 1 0 0 0 0
87 54 1 0 0 0 0
88 32 1 0 0 0 0
88 59 1 0 0 0 0
89 33 1 0 0 0 0
89 57 1 0 0 0 0
90 34 1 0 0 0 0
90 58 1 0 0 0 0
91 50 1 0 0 0 0
91 58 1 0 0 0 0
92 51 1 0 0 0 0
92 59 1 0 0 0 0
93 52 1 0 0 0 0
93 56 1 0 0 0 0
94 53 1 0 0 0 0
94 55 1 0 0 0 0
95 30 1 0 0 0 0
95 62 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034417
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)44(76)50(33(17-65)89-57)91-58-49(81)52(93-56-47(79)41(73)37(69)23(3)85-56)51(34(18-66)90-58)92-59-53(43(75)40(72)32(16-64)88-59)94-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3
> <INCHI_KEY>
IDJXJAJYEFRBPY-UHFFFAOYSA-N
> <FORMULA>
C62H102O33
> <MOLECULAR_WEIGHT>
1375.4535
> <EXACT_MASS>
1374.63033579
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
142.05599034989257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
16-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one
> <ALOGPS_LOGP>
-1.09
> <JCHEM_LOGP>
-5.443870963666665
> <ALOGPS_LOGS>
-2.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.828420407189316
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422122996383415
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685485169948392
> <JCHEM_POLAR_SURFACE_AREA>
521.4300000000003
> <JCHEM_REFRACTIVITY>
310.5927999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0034417 (Agavoside G)HMDB0034417
RDKit 3D
Agavoside G
197207 0 0 0 0 0 0 0 0999 V2000
11.7645 2.9933 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0034417 (Agavoside G)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 -2.985 6.959 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.027 2.115 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.461 -4.975 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.015 3.371 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.279 2.934 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.339 7.432 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.808 7.263 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.638 4.656 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.076 3.710 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.545 3.541 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.309 5.434 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.782 6.361 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.509 6.707 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.484 3.201 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.285 0.769 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 23.409 6.308 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.812 -0.012 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.172 3.487 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.306 4.641 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 30.737 3.094 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.976 5.419 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.179 3.647 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.992 -4.806 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.251 6.192 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.694 5.120 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.190 5.852 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.102 4.612 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.660 5.683 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 31.649 1.853 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.180 5.929 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.294 2.309 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 24.321 5.067 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.431 1.398 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 21.553 2.076 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.953 3.032 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.509 4.425 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.904 -6.047 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.031 0.443 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.632 3.071 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 25.851 5.237 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 22.435 -5.877 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -9.640 4.611 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 26.764 3.996 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.580 2.978 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.500 0.273 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.311 5.389 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 23.053 -4.467 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.668 4.219 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.316 -0.744 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.961 1.568 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.466 0.836 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 21.847 -0.575 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.145 2.585 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.973 4.626 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 28.588 1.514 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.141 -3.226 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.137 4.049 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 19.404 0.497 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 24.615 2.416 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.633 4.781 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.041 4.272 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.029 4.671 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -9.614 -0.009 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 21.878 6.138 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 13.282 -0.182 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 21.259 4.728 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 33.180 2.023 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 5.335 1.621 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 20.286 -7.457 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 31.943 -0.798 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -10.961 2.294 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 26.470 6.647 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 23.347 -7.118 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -10.978 5.374 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 28.294 4.165 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 19.111 3.148 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 28.882 -1.137 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -8.320 6.929 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 24.584 -4.297 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 17.286 5.629 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 19.698 -2.155 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.131 3.420 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -5.643 5.404 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 29.206 2.925 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 20.610 -3.395 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 14.225 5.290 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -6.964 3.086 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 23.702 3.657 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 14.519 2.639 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 20.023 1.907 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 17.874 0.327 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 23.996 1.005 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 22.759 -1.815 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 27.057 1.345 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 1.648 6.082 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 22 CONECT 3 23 CONECT 4 60 CONECT 5 61 CONECT 6 7 24 CONECT 7 6 26 CONECT 8 11 21 CONECT 9 10 25 CONECT 10 9 60 CONECT 11 8 62 CONECT 12 24 25 CONECT 13 28 30 CONECT 14 27 35 CONECT 15 31 63 CONECT 16 32 64 CONECT 17 33 65 CONECT 18 34 66 CONECT 19 21 83 CONECT 20 29 84 CONECT 21 1 8 19 CONECT 22 2 36 62 CONECT 23 3 37 85 CONECT 24 6 12 60 CONECT 25 9 12 86 CONECT 26 7 27 28 CONECT 27 14 26 60 CONECT 28 13 26 61 CONECT 29 20 38 67 CONECT 30 13 36 95 CONECT 31 15 39 87 CONECT 32 16 40 88 CONECT 33 17 50 89 CONECT 34 18 51 90 CONECT 35 14 61 68 CONECT 36 22 30 61 CONECT 37 23 41 69 CONECT 38 29 45 70 CONECT 39 31 42 71 CONECT 40 32 43 72 CONECT 41 37 47 73 CONECT 42 39 46 74 CONECT 43 40 53 75 CONECT 44 48 50 76 CONECT 45 38 55 77 CONECT 46 42 54 78 CONECT 47 41 56 79 CONECT 48 44 57 80 CONECT 49 52 58 81 CONECT 50 33 44 91 CONECT 51 34 52 92 CONECT 52 49 51 93 CONECT 53 43 59 94 CONECT 54 46 83 87 CONECT 55 45 84 94 CONECT 56 47 85 93 CONECT 57 48 86 89 CONECT 58 49 90 91 CONECT 59 53 88 92 CONECT 60 4 10 24 27 CONECT 61 5 28 35 36 CONECT 62 11 22 82 95 CONECT 63 15 CONECT 64 16 CONECT 65 17 CONECT 66 18 CONECT 67 29 CONECT 68 35 CONECT 69 37 CONECT 70 38 CONECT 71 39 CONECT 72 40 CONECT 73 41 CONECT 74 42 CONECT 75 43 CONECT 76 44 CONECT 77 45 CONECT 78 46 CONECT 79 47 CONECT 80 48 CONECT 81 49 CONECT 82 62 CONECT 83 19 54 CONECT 84 20 55 CONECT 85 23 56 CONECT 86 25 57 CONECT 87 31 54 CONECT 88 32 59 CONECT 89 33 57 CONECT 90 34 58 CONECT 91 50 58 CONECT 92 51 59 CONECT 93 52 56 CONECT 94 53 55 CONECT 95 30 62 MASTER 0 0 0 0 0 0 0 0 95 0 210 0 END 3D PDB for HMDB0034417 (Agavoside G)COMPND HMDB0034417 HETATM 1 C1 UNL 1 11.765 2.993 -0.944 1.00 0.00 C HETATM 2 C2 UNL 1 12.625 1.833 -0.527 1.00 0.00 C HETATM 3 C3 UNL 1 11.997 0.507 -0.414 1.00 0.00 C HETATM 4 C4 UNL 1 10.926 0.186 0.517 1.00 0.00 C HETATM 5 C5 UNL 1 9.576 0.800 0.458 1.00 0.00 C HETATM 6 O1 UNL 1 9.639 2.152 0.588 1.00 0.00 O HETATM 7 O2 UNL 1 8.850 0.351 -0.669 1.00 0.00 O HETATM 8 C6 UNL 1 7.583 0.595 -0.355 1.00 0.00 C HETATM 9 C7 UNL 1 6.471 -0.224 -0.957 1.00 0.00 C HETATM 10 C8 UNL 1 5.400 -0.127 0.122 1.00 0.00 C HETATM 11 C9 UNL 1 4.822 -1.468 0.374 1.00 0.00 C HETATM 12 C10 UNL 1 4.209 -1.995 -0.900 1.00 0.00 C HETATM 13 C11 UNL 1 3.376 -3.232 -0.661 1.00 0.00 C HETATM 14 C12 UNL 1 2.443 -3.163 0.488 1.00 0.00 C HETATM 15 C13 UNL 1 1.068 -3.645 0.191 1.00 0.00 C HETATM 16 C14 UNL 1 0.109 -2.548 -0.121 1.00 0.00 C HETATM 17 O3 UNL 1 -0.981 -3.027 -0.789 1.00 0.00 O HETATM 18 C15 UNL 1 -2.174 -2.547 -0.257 1.00 0.00 C HETATM 19 O4 UNL 1 -2.590 -3.374 0.852 1.00 0.00 O HETATM 20 C16 UNL 1 -3.313 -2.451 1.642 1.00 0.00 C HETATM 21 C17 UNL 1 -3.407 -3.044 3.026 1.00 0.00 C HETATM 22 O5 UNL 1 -2.110 -3.235 3.524 1.00 0.00 O HETATM 23 C18 UNL 1 -4.722 -2.389 0.967 1.00 0.00 C HETATM 24 O6 UNL 1 -5.159 -1.106 0.908 1.00 0.00 O HETATM 25 C19 UNL 1 -5.875 -0.565 1.912 1.00 0.00 C HETATM 26 O7 UNL 1 -5.424 0.776 1.995 1.00 0.00 O HETATM 27 C20 UNL 1 -5.673 1.318 0.706 1.00 0.00 C HETATM 28 C21 UNL 1 -4.832 2.547 0.503 1.00 0.00 C HETATM 29 O8 UNL 1 -5.055 3.122 -0.751 1.00 0.00 O HETATM 30 C22 UNL 1 -7.169 1.708 0.577 1.00 0.00 C HETATM 31 O9 UNL 1 -7.758 0.967 -0.411 1.00 0.00 O HETATM 32 C23 UNL 1 -8.385 1.598 -1.435 1.00 0.00 C HETATM 33 O10 UNL 1 -9.815 1.498 -1.276 1.00 0.00 O HETATM 34 C24 UNL 1 -10.295 2.542 -2.070 1.00 0.00 C HETATM 35 C25 UNL 1 -11.763 2.707 -1.794 1.00 0.00 C HETATM 36 O11 UNL 1 -12.468 1.546 -2.093 1.00 0.00 O HETATM 37 C26 UNL 1 -10.074 2.297 -3.529 1.00 0.00 C HETATM 38 O12 UNL 1 -10.536 3.362 -4.276 1.00 0.00 O HETATM 39 C27 UNL 1 -8.573 2.099 -3.821 1.00 0.00 C HETATM 40 O13 UNL 1 -7.869 3.260 -3.680 1.00 0.00 O HETATM 41 C28 UNL 1 -8.147 1.029 -2.812 1.00 0.00 C HETATM 42 O14 UNL 1 -9.106 -0.002 -3.029 1.00 0.00 O HETATM 43 C29 UNL 1 -8.569 -1.226 -3.289 1.00 0.00 C HETATM 44 O15 UNL 1 -8.917 -1.638 -4.587 1.00 0.00 O HETATM 45 C30 UNL 1 -10.251 -1.479 -4.886 1.00 0.00 C HETATM 46 C31 UNL 1 -11.191 -1.694 -3.747 1.00 0.00 C HETATM 47 O16 UNL 1 -12.412 -2.246 -4.148 1.00 0.00 O HETATM 48 C32 UNL 1 -10.586 -2.654 -2.771 1.00 0.00 C HETATM 49 O17 UNL 1 -10.632 -3.956 -3.289 1.00 0.00 O HETATM 50 C33 UNL 1 -9.207 -2.251 -2.341 1.00 0.00 C HETATM 51 O18 UNL 1 -8.392 -3.382 -2.261 1.00 0.00 O HETATM 52 C34 UNL 1 -7.738 1.084 1.882 1.00 0.00 C HETATM 53 O19 UNL 1 -9.046 1.252 2.101 1.00 0.00 O HETATM 54 C35 UNL 1 -9.278 1.875 3.340 1.00 0.00 C HETATM 55 O20 UNL 1 -9.918 1.082 4.251 1.00 0.00 O HETATM 56 C36 UNL 1 -11.259 0.884 4.084 1.00 0.00 C HETATM 57 C37 UNL 1 -11.988 1.261 5.372 1.00 0.00 C HETATM 58 C38 UNL 1 -11.856 1.593 2.913 1.00 0.00 C HETATM 59 O21 UNL 1 -13.240 1.641 3.127 1.00 0.00 O HETATM 60 C39 UNL 1 -11.363 2.997 2.752 1.00 0.00 C HETATM 61 O22 UNL 1 -12.195 3.952 3.337 1.00 0.00 O HETATM 62 C40 UNL 1 -9.950 3.202 3.238 1.00 0.00 C HETATM 63 O23 UNL 1 -10.026 3.720 4.540 1.00 0.00 O HETATM 64 C41 UNL 1 -7.398 -0.410 1.637 1.00 0.00 C HETATM 65 O24 UNL 1 -8.164 -1.131 2.511 1.00 0.00 O HETATM 66 C42 UNL 1 -4.626 -2.930 -0.411 1.00 0.00 C HETATM 67 O25 UNL 1 -5.697 -2.404 -1.144 1.00 0.00 O HETATM 68 C43 UNL 1 -3.334 -2.393 -1.104 1.00 0.00 C HETATM 69 O26 UNL 1 -3.638 -1.075 -1.442 1.00 0.00 O HETATM 70 C44 UNL 1 0.831 -1.398 -0.791 1.00 0.00 C HETATM 71 C45 UNL 1 1.720 -0.776 0.308 1.00 0.00 C HETATM 72 C46 UNL 1 2.429 -1.781 1.140 1.00 0.00 C HETATM 73 C47 UNL 1 1.662 -1.963 2.447 1.00 0.00 C HETATM 74 C48 UNL 1 3.836 -1.490 1.523 1.00 0.00 C HETATM 75 C49 UNL 1 3.992 -0.287 2.426 1.00 0.00 C HETATM 76 C50 UNL 1 5.504 -0.180 2.578 1.00 0.00 C HETATM 77 O27 UNL 1 6.086 -0.545 3.531 1.00 0.00 O HETATM 78 C51 UNL 1 6.137 0.430 1.379 1.00 0.00 C HETATM 79 C52 UNL 1 5.845 1.889 1.411 1.00 0.00 C HETATM 80 C53 UNL 1 7.483 -0.013 1.055 1.00 0.00 C HETATM 81 C54 UNL 1 8.712 0.242 1.646 1.00 0.00 C HETATM 82 C55 UNL 1 8.914 1.170 2.805 1.00 0.00 C HETATM 83 C56 UNL 1 13.788 1.818 -1.535 1.00 0.00 C HETATM 84 O28 UNL 1 14.728 0.880 -1.387 1.00 0.00 O HETATM 85 C57 UNL 1 15.494 0.859 -0.265 1.00 0.00 C HETATM 86 O29 UNL 1 16.836 1.234 -0.568 1.00 0.00 O HETATM 87 C58 UNL 1 17.492 0.350 -1.374 1.00 0.00 C HETATM 88 C59 UNL 1 17.939 1.112 -2.615 1.00 0.00 C HETATM 89 O30 UNL 1 16.868 1.652 -3.291 1.00 0.00 O HETATM 90 C60 UNL 1 16.779 -0.912 -1.732 1.00 0.00 C HETATM 91 O31 UNL 1 16.028 -0.787 -2.913 1.00 0.00 O HETATM 92 C61 UNL 1 15.945 -1.508 -0.638 1.00 0.00 C HETATM 93 O32 UNL 1 14.729 -1.926 -1.187 1.00 0.00 O HETATM 94 C62 UNL 1 15.614 -0.471 0.425 1.00 0.00 C HETATM 95 O33 UNL 1 16.747 -0.372 1.262 1.00 0.00 O HETATM 96 H1 UNL 1 11.550 3.722 -0.130 1.00 0.00 H HETATM 97 H2 UNL 1 12.383 3.675 -1.661 1.00 0.00 H HETATM 98 H3 UNL 1 10.914 2.734 -1.597 1.00 0.00 H HETATM 99 H4 UNL 1 13.138 2.085 0.461 1.00 0.00 H HETATM 100 H5 UNL 1 12.843 -0.228 -0.198 1.00 0.00 H HETATM 101 H6 UNL 1 11.736 0.179 -1.489 1.00 0.00 H HETATM 102 H7 UNL 1 11.350 0.318 1.577 1.00 0.00 H HETATM 103 H8 UNL 1 10.803 -0.977 0.479 1.00 0.00 H HETATM 104 H9 UNL 1 9.071 2.700 0.023 1.00 0.00 H HETATM 105 H10 UNL 1 7.358 1.676 -0.347 1.00 0.00 H HETATM 106 H11 UNL 1 6.858 -1.248 -1.093 1.00 0.00 H HETATM 107 H12 UNL 1 6.150 0.264 -1.893 1.00 0.00 H HETATM 108 H13 UNL 1 4.656 0.610 -0.246 1.00 0.00 H HETATM 109 H14 UNL 1 5.680 -2.173 0.584 1.00 0.00 H HETATM 110 H15 UNL 1 3.726 -1.233 -1.535 1.00 0.00 H HETATM 111 H16 UNL 1 5.076 -2.348 -1.552 1.00 0.00 H HETATM 112 H17 UNL 1 4.131 -4.077 -0.538 1.00 0.00 H HETATM 113 H18 UNL 1 2.867 -3.483 -1.604 1.00 0.00 H HETATM 114 H19 UNL 1 2.867 -3.835 1.296 1.00 0.00 H HETATM 115 H20 UNL 1 1.150 -4.313 -0.722 1.00 0.00 H HETATM 116 H21 UNL 1 0.656 -4.328 0.971 1.00 0.00 H HETATM 117 H22 UNL 1 -0.286 -2.062 0.819 1.00 0.00 H HETATM 118 H23 UNL 1 -1.869 -1.629 0.319 1.00 0.00 H HETATM 119 H24 UNL 1 -2.802 -1.492 1.601 1.00 0.00 H HETATM 120 H25 UNL 1 -3.881 -4.061 3.001 1.00 0.00 H HETATM 121 H26 UNL 1 -4.031 -2.439 3.723 1.00 0.00 H HETATM 122 H27 UNL 1 -1.877 -2.466 4.149 1.00 0.00 H HETATM 123 H28 UNL 1 -5.307 -2.983 1.661 1.00 0.00 H HETATM 124 H29 UNL 1 -5.887 -1.129 2.851 1.00 0.00 H HETATM 125 H30 UNL 1 -5.418 0.542 -0.024 1.00 0.00 H HETATM 126 H31 UNL 1 -5.000 3.301 1.312 1.00 0.00 H HETATM 127 H32 UNL 1 -3.751 2.291 0.539 1.00 0.00 H HETATM 128 H33 UNL 1 -5.182 4.100 -0.660 1.00 0.00 H HETATM 129 H34 UNL 1 -7.258 2.769 0.518 1.00 0.00 H HETATM 130 H35 UNL 1 -8.201 2.684 -1.437 1.00 0.00 H HETATM 131 H36 UNL 1 -9.747 3.502 -1.831 1.00 0.00 H HETATM 132 H37 UNL 1 -11.975 2.944 -0.721 1.00 0.00 H HETATM 133 H38 UNL 1 -12.159 3.504 -2.461 1.00 0.00 H HETATM 134 H39 UNL 1 -13.361 1.734 -2.479 1.00 0.00 H HETATM 135 H40 UNL 1 -10.542 1.352 -3.876 1.00 0.00 H HETATM 136 H41 UNL 1 -11.340 3.113 -4.814 1.00 0.00 H HETATM 137 H42 UNL 1 -8.505 1.615 -4.813 1.00 0.00 H HETATM 138 H43 UNL 1 -6.916 3.104 -3.808 1.00 0.00 H HETATM 139 H44 UNL 1 -7.128 0.670 -2.951 1.00 0.00 H HETATM 140 H45 UNL 1 -7.456 -1.285 -3.264 1.00 0.00 H HETATM 141 H46 UNL 1 -10.487 -2.299 -5.635 1.00 0.00 H HETATM 142 H47 UNL 1 -10.476 -0.519 -5.401 1.00 0.00 H HETATM 143 H48 UNL 1 -11.448 -0.732 -3.250 1.00 0.00 H HETATM 144 H49 UNL 1 -12.933 -2.617 -3.394 1.00 0.00 H HETATM 145 H50 UNL 1 -11.263 -2.687 -1.860 1.00 0.00 H HETATM 146 H51 UNL 1 -10.040 -4.536 -2.745 1.00 0.00 H HETATM 147 H52 UNL 1 -9.267 -1.813 -1.327 1.00 0.00 H HETATM 148 H53 UNL 1 -8.355 -3.658 -1.314 1.00 0.00 H HETATM 149 H54 UNL 1 -7.077 1.451 2.694 1.00 0.00 H HETATM 150 H55 UNL 1 -8.255 2.073 3.770 1.00 0.00 H HETATM 151 H56 UNL 1 -11.444 -0.222 3.968 1.00 0.00 H HETATM 152 H57 UNL 1 -12.809 0.553 5.565 1.00 0.00 H HETATM 153 H58 UNL 1 -12.397 2.279 5.326 1.00 0.00 H HETATM 154 H59 UNL 1 -11.268 1.128 6.212 1.00 0.00 H HETATM 155 H60 UNL 1 -11.737 1.007 1.956 1.00 0.00 H HETATM 156 H61 UNL 1 -13.538 2.538 3.354 1.00 0.00 H HETATM 157 H62 UNL 1 -11.336 3.212 1.646 1.00 0.00 H HETATM 158 H63 UNL 1 -12.794 4.351 2.640 1.00 0.00 H HETATM 159 H64 UNL 1 -9.396 3.937 2.625 1.00 0.00 H HETATM 160 H65 UNL 1 -9.810 4.673 4.517 1.00 0.00 H HETATM 161 H66 UNL 1 -7.556 -0.663 0.598 1.00 0.00 H HETATM 162 H67 UNL 1 -7.822 -1.149 3.440 1.00 0.00 H HETATM 163 H68 UNL 1 -4.674 -4.017 -0.479 1.00 0.00 H HETATM 164 H69 UNL 1 -5.388 -1.984 -1.989 1.00 0.00 H HETATM 165 H70 UNL 1 -3.287 -2.960 -2.061 1.00 0.00 H HETATM 166 H71 UNL 1 -2.785 -0.613 -1.638 1.00 0.00 H HETATM 167 H72 UNL 1 1.375 -1.641 -1.695 1.00 0.00 H HETATM 168 H73 UNL 1 0.052 -0.646 -1.038 1.00 0.00 H HETATM 169 H74 UNL 1 2.338 0.013 -0.146 1.00 0.00 H HETATM 170 H75 UNL 1 0.961 -0.201 0.930 1.00 0.00 H HETATM 171 H76 UNL 1 2.331 -1.967 3.332 1.00 0.00 H HETATM 172 H77 UNL 1 0.931 -1.164 2.640 1.00 0.00 H HETATM 173 H78 UNL 1 1.120 -2.929 2.497 1.00 0.00 H HETATM 174 H79 UNL 1 4.137 -2.374 2.171 1.00 0.00 H HETATM 175 H80 UNL 1 3.600 0.643 1.957 1.00 0.00 H HETATM 176 H81 UNL 1 3.604 -0.420 3.429 1.00 0.00 H HETATM 177 H82 UNL 1 6.732 2.555 1.403 1.00 0.00 H HETATM 178 H83 UNL 1 5.143 2.170 2.250 1.00 0.00 H HETATM 179 H84 UNL 1 5.288 2.163 0.501 1.00 0.00 H HETATM 180 H85 UNL 1 7.377 -1.136 0.827 1.00 0.00 H HETATM 181 H86 UNL 1 9.251 -0.708 1.947 1.00 0.00 H HETATM 182 H87 UNL 1 8.731 2.222 2.622 1.00 0.00 H HETATM 183 H88 UNL 1 10.030 1.118 3.026 1.00 0.00 H HETATM 184 H89 UNL 1 8.459 0.739 3.705 1.00 0.00 H HETATM 185 H90 UNL 1 13.346 1.847 -2.578 1.00 0.00 H HETATM 186 H91 UNL 1 14.289 2.834 -1.456 1.00 0.00 H HETATM 187 H92 UNL 1 15.172 1.626 0.451 1.00 0.00 H HETATM 188 H93 UNL 1 18.450 0.062 -0.849 1.00 0.00 H HETATM 189 H94 UNL 1 18.659 1.920 -2.318 1.00 0.00 H HETATM 190 H95 UNL 1 18.500 0.453 -3.315 1.00 0.00 H HETATM 191 H96 UNL 1 16.839 2.612 -3.156 1.00 0.00 H HETATM 192 H97 UNL 1 17.561 -1.682 -2.001 1.00 0.00 H HETATM 193 H98 UNL 1 16.592 -0.606 -3.695 1.00 0.00 H HETATM 194 H99 UNL 1 16.484 -2.350 -0.172 1.00 0.00 H HETATM 195 HA0 UNL 1 14.757 -2.005 -2.172 1.00 0.00 H HETATM 196 HA1 UNL 1 14.769 -0.695 1.049 1.00 0.00 H HETATM 197 HA2 UNL 1 16.832 -1.132 1.882 1.00 0.00 H CONECT 1 2 96 97 98 CONECT 2 3 83 99 CONECT 3 4 100 101 CONECT 4 5 102 103 CONECT 5 6 7 81 CONECT 6 104 CONECT 7 8 CONECT 8 9 80 105 CONECT 9 10 106 107 CONECT 10 11 78 108 CONECT 11 12 74 109 CONECT 12 13 110 111 CONECT 13 14 112 113 CONECT 14 15 72 114 CONECT 15 16 115 116 CONECT 16 17 70 117 CONECT 17 18 CONECT 18 19 68 118 CONECT 19 20 CONECT 20 21 23 119 CONECT 21 22 120 121 CONECT 22 122 CONECT 23 24 66 123 CONECT 24 25 CONECT 25 26 64 124 CONECT 26 27 CONECT 27 28 30 125 CONECT 28 29 126 127 CONECT 29 128 CONECT 30 31 52 129 CONECT 31 32 CONECT 32 33 41 130 CONECT 33 34 CONECT 34 35 37 131 CONECT 35 36 132 133 CONECT 36 134 CONECT 37 38 39 135 CONECT 38 136 CONECT 39 40 41 137 CONECT 40 138 CONECT 41 42 139 CONECT 42 43 CONECT 43 44 50 140 CONECT 44 45 CONECT 45 46 141 142 CONECT 46 47 48 143 CONECT 47 144 CONECT 48 49 50 145 CONECT 49 146 CONECT 50 51 147 CONECT 51 148 CONECT 52 53 64 149 CONECT 53 54 CONECT 54 55 62 150 CONECT 55 56 CONECT 56 57 58 151 CONECT 57 152 153 154 CONECT 58 59 60 155 CONECT 59 156 CONECT 60 61 62 157 CONECT 61 158 CONECT 62 63 159 CONECT 63 160 CONECT 64 65 161 CONECT 65 162 CONECT 66 67 68 163 CONECT 67 164 CONECT 68 69 165 CONECT 69 166 CONECT 70 71 167 168 CONECT 71 72 169 170 CONECT 72 73 74 CONECT 73 171 172 173 CONECT 74 75 174 CONECT 75 76 175 176 CONECT 76 77 77 78 CONECT 78 79 80 CONECT 79 177 178 179 CONECT 80 81 180 CONECT 81 82 181 CONECT 82 182 183 184 CONECT 83 84 185 186 CONECT 84 85 CONECT 85 86 94 187 CONECT 86 87 CONECT 87 88 90 188 CONECT 88 89 189 190 CONECT 89 191 CONECT 90 91 92 192 CONECT 91 193 CONECT 92 93 94 194 CONECT 93 195 CONECT 94 95 196 CONECT 95 197 END SMILES for HMDB0034417 (Agavoside G)CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for HMDB0034417 (Agavoside G)InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)44(76)50(33(17-65)89-57)91-58-49(81)52(93-56-47(79)41(73)37(69)23(3)85-56)51(34(18-66)90-58)92-59-53(43(75)40(72)32(16-64)88-59)94-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3 3D Structure for HMDB0034417 (Agavoside G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H102O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1375.4535 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1374.63033579 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 16-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 16-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 58546-20-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)44(76)50(33(17-65)89-57)91-58-49(81)52(93-56-47(79)41(73)37(69)23(3)85-56)51(34(18-66)90-58)92-59-53(43(75)40(72)32(16-64)88-59)94-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IDJXJAJYEFRBPY-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB012814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1842711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
