Showing metabocard for Silenoside B (HMDB0034389)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 19:13:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:54:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0034389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Silenoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Silenoside B belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Silenoside B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0034389 (Silenoside B)
Mrv0541 05061307462D
98108 0 0 0 0 999 V2000
7.0892 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 1.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -2.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 5.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -2.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9470 5.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 -1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8037 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6615 5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 -4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 5.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -4.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6279 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6615 4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -4.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 2.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 3.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4858 -3.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 6.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 6.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3760 5.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -4.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 6.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -5.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 5.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3424 -0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -1.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9134 -4.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6279 0.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.8036 4.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -1.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.0892 2.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 0.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13 12 1 0 0 0 0
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16 15 1 0 0 0 0
23 1 1 0 0 0 0
24 2 1 0 0 0 0
25 9 2 0 0 0 0
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28 19 1 0 0 0 0
29 20 1 0 0 0 0
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31 10 1 0 0 0 0
32 18 1 0 0 0 0
33 12 1 0 0 0 0
34 23 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 36 1 0 0 0 0
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40 34 1 0 0 0 0
42 41 1 0 0 0 0
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48 41 1 0 0 0 0
49 40 1 0 0 0 0
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51 46 1 0 0 0 0
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53 43 1 0 0 0 0
54 44 1 0 0 0 0
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96 51 1 0 0 0 0
96 55 1 0 0 0 0
97 49 1 0 0 0 0
97 56 1 0 0 0 0
98 57 1 0 0 0 0
98 59 1 0 0 0 0
M END
3D MOL for HMDB0034389 (Silenoside B)HMDB0034389
RDKit 3D
Silenoside B
200210 0 0 0 0 0 0 0 0999 V2000
-1.4266 -3.8841 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 -3.0772 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 -2.3241 2.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -1.6230 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -1.2036 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 0.0995 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 1.0040 0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 0.4610 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 1.2730 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 0.2993 -2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -0.5566 -3.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 -1.6155 -3.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.2564 -4.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 -1.2037 -2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -0.7791 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 -0.6469 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -1.5125 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -1.5685 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -0.5663 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -0.0837 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -1.2890 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 0.5360 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0998 1.3015 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 1.1236 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2891 2.1188 1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3322 1.6251 2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1990 2.1213 3.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3496 2.4068 4.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0567 1.1972 5.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1364 1.3844 5.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6179 -0.1003 4.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2601 3.3793 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6009 3.1360 4.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0462 3.3671 2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0910 4.2728 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6294 2.0041 1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5789 1.0198 2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0595 0.4191 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4299 0.7420 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7874 0.5837 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2428 0.8978 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0809 0.0810 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5274 -0.8251 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6073 -0.8015 -2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0694 -1.7346 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2025 -2.0494 0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9818 -1.0799 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 -1.5562 2.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 1.3261 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6926 0.6871 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 2.8130 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 3.6412 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 0.8550 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 2.0333 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 1.7386 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 0.3509 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -0.2669 -3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 0.5146 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 0.9121 -3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 1.6610 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3541 1.3404 -4.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 0.0519 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -1.1518 -3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -2.3328 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 -1.6043 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -2.3512 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -2.6345 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -1.5017 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.3107 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -2.2129 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 -1.5066 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -1.2373 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 1.2195 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -0.3113 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 2.3861 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 0.9952 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9313 0.1713 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3051 0.4994 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0161 2.9438 5.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8906 -0.4862 5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0666 4.4357 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0877 3.0645 3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0064 3.6709 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2752 4.4069 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5182 2.0680 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6079 0.7911 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1946 1.2960 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4711 0.6788 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4670 1.9718 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3976 0.5177 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4508 -1.2952 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0307 -0.2914 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7014 -2.6744 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6204 -2.8556 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0210 -1.4029 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4778 -2.3352 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2631 0.0543 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3641 0.1468 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4201 1.4438 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0109 3.1926 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 0.3481 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 2.5765 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0576 2.7548 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 2.0066 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 2.5360 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.4904 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 -0.6789 -3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 -1.1518 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 0.2158 -4.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 1.7819 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 1.3554 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 2.5733 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 1.9408 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 0.9998 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 3.0935 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0312 -3.3790 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8176 -3.3794 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2930 -3.4295 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1529 -1.3286 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3702 -2.6663 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4853 -1.3179 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9377 -2.1605 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5058 -0.6708 -3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7926 2.6715 -4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7385 1.4343 -5.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7246 0.3296 -4.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9946 2.4485 -4.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5114 2.8165 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2708 1.1260 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6309 0.1150 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3356 2.5848 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4258 -3.0608 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2330 -1.9036 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3819 -1.9620 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4069 -0.5617 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0913 2.5307 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0392 -0.4048 4.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4118 0.4773 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8842 1.3071 5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2599 1.0368 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3110 2.7819 5.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1760 2.9410 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3783 2.1668 5.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0509 1.1155 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6077 -0.1197 4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 -2.8285 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 -5.1481 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 -4.9732 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -5.1439 -0.5960 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
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
24 49 1 0
49 50 1 0
49 51 1 0
51 52 2 0
49 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
61 62 1 0
4 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
69 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
86 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
63 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 2 1 0
15 8 1 0
58 16 1 0
82 65 1 0
93 84 1 0
61 8 1 0
78 71 1 0
56 19 1 0
53 20 1 0
36 26 1 0
47 38 1 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
4103 1 0
9104 1 0
9105 1 0
10106 1 0
10107 1 0
12108 1 0
12109 1 0
12110 1 0
13111 1 0
13112 1 0
13113 1 0
14114 1 0
14115 1 0
15116 1 0
17117 1 0
18118 1 0
18119 1 0
19120 1 0
21121 1 0
21122 1 0
21123 1 0
22124 1 0
22125 1 0
23126 1 0
23127 1 0
24128 1 0
26129 1 0
28130 1 0
31131 1 0
32132 1 0
33133 1 0
34134 1 0
35135 1 0
36136 1 0
38137 1 0
40138 1 0
41139 1 0
41140 1 0
42141 1 0
43142 1 0
44143 1 0
45144 1 0
46145 1 0
47146 1 0
48147 1 0
50148 1 0
50149 1 0
50150 1 0
51151 1 0
53152 1 0
54153 1 0
54154 1 0
55155 1 0
55156 1 0
57157 1 0
57158 1 0
57159 1 0
59160 1 0
59161 1 0
59162 1 0
60163 1 0
60164 1 0
61165 1 0
62166 1 0
63167 1 0
65168 1 0
67169 1 0
68170 1 0
68171 1 0
68172 1 0
69173 1 0
71174 1 0
73175 1 0
73176 1 0
74177 1 0
75178 1 0
76179 1 0
77180 1 0
78181 1 0
79182 1 0
80183 1 0
81184 1 0
82185 1 0
84186 1 0
86187 1 0
87188 1 0
87189 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
96198 1 0
97199 1 0
98200 1 0
M END
3D SDF for HMDB0034389 (Silenoside B)
Mrv0541 05061307462D
98108 0 0 0 0 999 V2000
7.0892 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 1.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -2.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 5.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -2.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9470 5.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 -1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6615 5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 -4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 5.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -4.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6615 4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -4.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 2.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 3.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4858 -3.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 6.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9471 6.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 -1.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3760 5.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7713 -4.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 6.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -5.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 5.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 0.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -1.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3760 3.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -4.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 3.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 3.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 0.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 0.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9458 -0.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2326 4.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 -0.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5181 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -2.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8036 4.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -1.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9470 2.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -0.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -2.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0892 2.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 0.5236 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
23 1 1 0 0 0 0
24 2 1 0 0 0 0
25 9 2 0 0 0 0
26 17 1 0 0 0 0
26 25 1 0 0 0 0
27 21 1 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 11 1 0 0 0 0
31 10 1 0 0 0 0
32 18 1 0 0 0 0
33 12 1 0 0 0 0
34 23 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 34 1 0 0 0 0
42 41 1 0 0 0 0
43 35 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
47 24 1 0 0 0 0
47 46 1 0 0 0 0
48 41 1 0 0 0 0
49 40 1 0 0 0 0
50 42 1 0 0 0 0
51 46 1 0 0 0 0
52 48 1 0 0 0 0
53 43 1 0 0 0 0
54 44 1 0 0 0 0
55 45 1 0 0 0 0
56 51 1 0 0 0 0
57 49 1 0 0 0 0
58 50 1 0 0 0 0
60 3 1 0 0 0 0
60 4 1 0 0 0 0
60 15 1 0 0 0 0
60 17 1 0 0 0 0
61 5 1 0 0 0 0
61 13 1 0 0 0 0
61 30 1 0 0 0 0
61 31 1 0 0 0 0
62 6 1 0 0 0 0
62 22 1 0 0 0 0
62 30 1 0 0 0 0
62 33 1 0 0 0 0
63 7 1 0 0 0 0
63 14 1 0 0 0 0
63 31 1 0 0 0 0
64 8 1 0 0 0 0
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64 63 1 0 0 0 0
65 16 1 0 0 0 0
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65 32 1 0 0 0 0
65 59 1 0 0 0 0
66 19 1 0 0 0 0
67 20 1 0 0 0 0
68 22 2 0 0 0 0
69 27 1 0 0 0 0
70 32 1 0 0 0 0
71 34 1 0 0 0 0
72 35 1 0 0 0 0
73 36 1 0 0 0 0
74 37 1 0 0 0 0
75 38 1 0 0 0 0
76 39 1 0 0 0 0
77 40 1 0 0 0 0
78 41 1 0 0 0 0
79 42 1 0 0 0 0
80 43 1 0 0 0 0
81 44 1 0 0 0 0
82 45 1 0 0 0 0
83 46 1 0 0 0 0
84 52 2 0 0 0 0
85 52 1 0 0 0 0
86 59 2 0 0 0 0
87 21 1 0 0 0 0
87 53 1 0 0 0 0
88 23 1 0 0 0 0
88 57 1 0 0 0 0
89 24 1 0 0 0 0
89 56 1 0 0 0 0
90 28 1 0 0 0 0
90 54 1 0 0 0 0
91 29 1 0 0 0 0
91 55 1 0 0 0 0
92 33 1 0 0 0 0
92 58 1 0 0 0 0
93 47 1 0 0 0 0
93 53 1 0 0 0 0
94 48 1 0 0 0 0
94 58 1 0 0 0 0
95 50 1 0 0 0 0
95 54 1 0 0 0 0
96 51 1 0 0 0 0
96 55 1 0 0 0 0
97 49 1 0 0 0 0
97 56 1 0 0 0 0
98 57 1 0 0 0 0
98 59 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034389
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)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/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85)
> <INCHI_KEY>
NJIPVRTTZILMPP-UHFFFAOYSA-N
> <FORMULA>
C65H102O33
> <MOLECULAR_WEIGHT>
1411.4856
> <EXACT_MASS>
1410.63033579
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
143.1397638130742
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.12
> <JCHEM_LOGP>
-3.6807181953333363
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.808908477166714
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.30993607310534
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6902614622956813
> <JCHEM_POLAR_SURFACE_AREA>
526.1100000000002
> <JCHEM_REFRACTIVITY>
321.2469999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.38e+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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0034389 (Silenoside B)HMDB0034389
RDKit 3D
Silenoside B
200210 0 0 0 0 0 0 0 0999 V2000
-1.4266 -3.8841 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 -3.0772 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 -2.3241 2.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -1.6230 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -1.2036 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 0.0995 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 1.0040 0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 0.4610 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 1.2730 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 0.2993 -2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -0.5566 -3.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 -1.6155 -3.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.2564 -4.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 -1.2037 -2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -0.7791 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 -0.6469 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -1.5125 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -1.5685 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -0.5663 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -0.0837 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -1.2890 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 0.5360 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0998 1.3015 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 1.1236 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2891 2.1188 1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3322 1.6251 2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1990 2.1213 3.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3496 2.4068 4.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0567 1.1972 5.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1364 1.3844 5.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6179 -0.1003 4.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2601 3.3793 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6009 3.1360 4.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0462 3.3671 2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0910 4.2728 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6294 2.0041 1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5789 1.0198 2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0595 0.4191 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4299 0.7420 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7874 0.5837 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2428 0.8978 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0809 0.0810 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5274 -0.8251 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6073 -0.8015 -2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0694 -1.7346 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2025 -2.0494 0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9818 -1.0799 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 -1.5562 2.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 1.3261 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6926 0.6871 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 2.8130 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 3.6412 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 0.8550 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 2.0333 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 1.7386 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 0.3509 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -0.2669 -3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 0.5146 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 0.9121 -3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 1.6610 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 1.3688 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 2.6074 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -2.6500 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7482 -2.0755 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9934 -2.5572 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3971 -3.2922 -0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9010 -2.6011 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9128 -1.8842 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0739 -1.7105 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0541 -0.4478 -1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8435 0.0741 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 0.8016 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9937 1.6070 -4.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4759 1.3834 -4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1137 2.2510 -5.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7571 1.7361 -2.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1093 1.4924 -2.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9436 0.8566 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3335 1.6400 -0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 -1.9630 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4343 -1.3760 0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0348 -1.6634 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7878 -0.3284 1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0520 0.2692 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1144 1.1549 2.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5282 1.5970 3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5138 0.6029 4.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9282 1.0713 5.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3939 1.8894 4.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6329 3.0151 5.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0804 2.0894 3.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 2.2663 4.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8159 0.8411 2.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1848 -0.0628 3.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 -3.4718 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -4.5448 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 -4.0028 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -4.2534 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7885 -3.1716 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2319 -4.1842 3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 -4.7419 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 -2.3760 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3334 -0.7498 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 1.9357 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 1.9507 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0646 -0.2755 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 0.8765 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -2.1628 -3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 -2.3439 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 -1.1493 -4.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4318 -0.0488 -5.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3541 1.3404 -4.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 0.0519 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -1.1518 -3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -2.3328 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 -1.6043 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -2.3512 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -2.6345 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -1.5017 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.3107 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -2.2129 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 -1.5066 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -1.2373 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 1.2195 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -0.3113 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 2.3861 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 0.9952 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9313 0.1713 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3051 0.4994 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0161 2.9438 5.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8906 -0.4862 5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0666 4.4357 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0877 3.0645 3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0064 3.6709 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2752 4.4069 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5182 2.0680 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6079 0.7911 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1946 1.2960 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4711 0.6788 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4670 1.9718 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3976 0.5177 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4508 -1.2952 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0307 -0.2914 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7014 -2.6744 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6204 -2.8556 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0210 -1.4029 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4778 -2.3352 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2631 0.0543 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3641 0.1468 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4201 1.4438 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0109 3.1926 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 0.3481 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 2.5765 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0576 2.7548 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 2.0066 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 2.5360 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.4904 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 -0.6789 -3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 -1.1518 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 0.2158 -4.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 1.7819 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 1.3554 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 2.5733 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 1.9408 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 0.9998 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 3.0935 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0312 -3.3790 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
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98200 1 0
M END
PDB for HMDB0034389 (Silenoside B)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 13.233 -3.643 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.568 2.517 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.909 5.237 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.888 5.237 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.230 0.207 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.886 -4.822 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.911 0.152 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.231 -2.103 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.897 1.747 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.564 0.977 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.564 -3.643 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.437 -1.333 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.104 -0.563 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.897 -2.873 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.232 3.287 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.232 1.747 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.565 3.287 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.565 -1.333 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.773 -5.183 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.900 10.217 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.234 9.447 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.094 -4.822 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.233 -2.103 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.234 3.287 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.231 0.977 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.565 1.747 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.568 10.217 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.440 -5.953 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.567 9.447 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.230 -2.873 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.564 -0.563 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.898 -0.563 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.437 -2.873 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.567 -1.333 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.901 9.447 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.439 -7.493 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.233 10.217 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.106 -8.263 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.899 9.447 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.567 0.207 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.772 -1.333 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.772 -2.873 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.901 7.907 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.772 -7.493 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 11.899 7.907 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.900 5.597 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 17.234 4.827 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.438 -0.563 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.233 0.977 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.438 -3.643 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.567 4.827 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.438 0.977 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.568 7.137 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.772 -5.953 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.233 7.137 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.567 3.287 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.899 0.207 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.105 -2.873 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 9.232 0.207 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.898 4.057 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.230 -1.333 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.104 -3.643 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.897 -1.333 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.231 -0.563 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 7.898 0.977 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -12.107 -5.953 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 15.900 11.757 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -0.567 -6.270 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 18.568 11.757 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 8.187 -1.993 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 15.900 -2.103 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 21.235 10.217 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -10.773 -8.263 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 13.233 11.757 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -8.106 -9.803 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 10.566 10.217 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 15.900 0.977 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -8.106 -0.563 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -8.106 -3.643 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 21.235 7.137 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -5.438 -8.263 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 10.566 7.137 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 15.900 7.137 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -6.772 1.747 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -4.105 1.747 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 9.232 -1.333 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.234 7.907 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 11.899 -1.333 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 15.900 2.517 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -8.106 -5.183 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 14.567 7.907 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -2.771 -3.643 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 18.568 5.597 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -4.105 -1.333 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -5.438 -5.183 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 13.233 5.597 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 13.233 2.517 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 10.566 0.977 0.000 0.00 0.00 O+0 CONECT 1 23 CONECT 2 24 CONECT 3 60 CONECT 4 60 CONECT 5 61 CONECT 6 62 CONECT 7 63 CONECT 8 64 CONECT 9 10 25 CONECT 10 9 31 CONECT 11 14 30 CONECT 12 13 33 CONECT 13 12 61 CONECT 14 11 63 CONECT 15 16 60 CONECT 16 15 65 CONECT 17 26 60 CONECT 18 32 64 CONECT 19 28 66 CONECT 20 29 67 CONECT 21 27 87 CONECT 22 62 68 CONECT 23 1 34 88 CONECT 24 2 47 89 CONECT 25 9 26 64 CONECT 26 17 25 65 CONECT 27 21 35 69 CONECT 28 19 36 90 CONECT 29 20 37 91 CONECT 30 11 61 62 CONECT 31 10 61 63 CONECT 32 18 65 70 CONECT 33 12 62 92 CONECT 34 23 40 71 CONECT 35 27 43 72 CONECT 36 28 38 73 CONECT 37 29 39 74 CONECT 38 36 44 75 CONECT 39 37 45 76 CONECT 40 34 49 77 CONECT 41 42 48 78 CONECT 42 41 50 79 CONECT 43 35 53 80 CONECT 44 38 54 81 CONECT 45 39 55 82 CONECT 46 47 51 83 CONECT 47 24 46 93 CONECT 48 41 52 94 CONECT 49 40 57 97 CONECT 50 42 58 95 CONECT 51 46 56 96 CONECT 52 48 84 85 CONECT 53 43 87 93 CONECT 54 44 90 95 CONECT 55 45 91 96 CONECT 56 51 89 97 CONECT 57 49 88 98 CONECT 58 50 92 94 CONECT 59 65 86 98 CONECT 60 3 4 15 17 CONECT 61 5 13 30 31 CONECT 62 6 22 30 33 CONECT 63 7 14 31 64 CONECT 64 8 18 25 63 CONECT 65 16 26 32 59 CONECT 66 19 CONECT 67 20 CONECT 68 22 CONECT 69 27 CONECT 70 32 CONECT 71 34 CONECT 72 35 CONECT 73 36 CONECT 74 37 CONECT 75 38 CONECT 76 39 CONECT 77 40 CONECT 78 41 CONECT 79 42 CONECT 80 43 CONECT 81 44 CONECT 82 45 CONECT 83 46 CONECT 84 52 CONECT 85 52 CONECT 86 59 CONECT 87 21 53 CONECT 88 23 57 CONECT 89 24 56 CONECT 90 28 54 CONECT 91 29 55 CONECT 92 33 58 CONECT 93 47 53 CONECT 94 48 58 CONECT 95 50 54 CONECT 96 51 55 CONECT 97 49 56 CONECT 98 57 59 MASTER 0 0 0 0 0 0 0 0 98 0 216 0 END 3D PDB for HMDB0034389 (Silenoside B)COMPND HMDB0034389 HETATM 1 C1 UNL 1 -1.427 -3.884 2.904 1.00 0.00 C HETATM 2 C2 UNL 1 -2.127 -3.077 1.797 1.00 0.00 C HETATM 3 O1 UNL 1 -3.073 -2.324 2.435 1.00 0.00 O HETATM 4 C3 UNL 1 -3.817 -1.623 1.482 1.00 0.00 C HETATM 5 O2 UNL 1 -2.892 -1.204 0.466 1.00 0.00 O HETATM 6 C4 UNL 1 -2.709 0.100 0.136 1.00 0.00 C HETATM 7 O3 UNL 1 -3.335 1.004 0.707 1.00 0.00 O HETATM 8 C5 UNL 1 -1.719 0.461 -0.961 1.00 0.00 C HETATM 9 C6 UNL 1 -2.589 1.273 -1.877 1.00 0.00 C HETATM 10 C7 UNL 1 -3.528 0.299 -2.534 1.00 0.00 C HETATM 11 C8 UNL 1 -2.759 -0.557 -3.481 1.00 0.00 C HETATM 12 C9 UNL 1 -3.762 -1.615 -3.989 1.00 0.00 C HETATM 13 C10 UNL 1 -2.455 0.256 -4.716 1.00 0.00 C HETATM 14 C11 UNL 1 -1.544 -1.204 -2.896 1.00 0.00 C HETATM 15 C12 UNL 1 -1.108 -0.779 -1.577 1.00 0.00 C HETATM 16 C13 UNL 1 0.364 -0.647 -1.321 1.00 0.00 C HETATM 17 C14 UNL 1 1.010 -1.512 -0.585 1.00 0.00 C HETATM 18 C15 UNL 1 2.431 -1.569 -0.202 1.00 0.00 C HETATM 19 C16 UNL 1 3.228 -0.566 -0.947 1.00 0.00 C HETATM 20 C17 UNL 1 4.380 -0.084 -0.099 1.00 0.00 C HETATM 21 C18 UNL 1 5.264 -1.289 0.259 1.00 0.00 C HETATM 22 C19 UNL 1 3.990 0.536 1.185 1.00 0.00 C HETATM 23 C20 UNL 1 5.100 1.301 1.860 1.00 0.00 C HETATM 24 C21 UNL 1 6.464 1.124 1.251 1.00 0.00 C HETATM 25 O4 UNL 1 7.289 2.119 1.801 1.00 0.00 O HETATM 26 C22 UNL 1 8.332 1.625 2.564 1.00 0.00 C HETATM 27 O5 UNL 1 8.199 2.121 3.829 1.00 0.00 O HETATM 28 C23 UNL 1 9.350 2.407 4.514 1.00 0.00 C HETATM 29 C24 UNL 1 10.057 1.197 5.009 1.00 0.00 C HETATM 30 O6 UNL 1 11.136 1.384 5.646 1.00 0.00 O HETATM 31 O7 UNL 1 9.618 -0.100 4.824 1.00 0.00 O HETATM 32 C25 UNL 1 10.260 3.379 3.818 1.00 0.00 C HETATM 33 O8 UNL 1 11.601 3.136 4.147 1.00 0.00 O HETATM 34 C26 UNL 1 10.046 3.367 2.342 1.00 0.00 C HETATM 35 O9 UNL 1 9.091 4.273 1.896 1.00 0.00 O HETATM 36 C27 UNL 1 9.629 2.004 1.878 1.00 0.00 C HETATM 37 O10 UNL 1 10.579 1.020 2.107 1.00 0.00 O HETATM 38 C28 UNL 1 11.059 0.419 0.960 1.00 0.00 C HETATM 39 O11 UNL 1 12.430 0.742 0.850 1.00 0.00 O HETATM 40 C29 UNL 1 12.787 0.584 -0.487 1.00 0.00 C HETATM 41 C30 UNL 1 14.243 0.898 -0.698 1.00 0.00 C HETATM 42 O12 UNL 1 15.081 0.081 0.041 1.00 0.00 O HETATM 43 C31 UNL 1 12.527 -0.825 -0.983 1.00 0.00 C HETATM 44 O13 UNL 1 11.607 -0.802 -2.029 1.00 0.00 O HETATM 45 C32 UNL 1 12.069 -1.735 0.143 1.00 0.00 C HETATM 46 O14 UNL 1 13.203 -2.049 0.883 1.00 0.00 O HETATM 47 C33 UNL 1 10.982 -1.080 0.965 1.00 0.00 C HETATM 48 O15 UNL 1 11.088 -1.556 2.272 1.00 0.00 O HETATM 49 C34 UNL 1 6.476 1.326 -0.232 1.00 0.00 C HETATM 50 C35 UNL 1 7.693 0.687 -0.871 1.00 0.00 C HETATM 51 C36 UNL 1 6.628 2.813 -0.460 1.00 0.00 C HETATM 52 O16 UNL 1 6.336 3.641 0.384 1.00 0.00 O HETATM 53 C37 UNL 1 5.234 0.855 -0.918 1.00 0.00 C HETATM 54 C38 UNL 1 4.386 2.033 -1.238 1.00 0.00 C HETATM 55 C39 UNL 1 3.162 1.739 -2.011 1.00 0.00 C HETATM 56 C40 UNL 1 2.589 0.351 -1.877 1.00 0.00 C HETATM 57 C41 UNL 1 2.855 -0.267 -3.301 1.00 0.00 C HETATM 58 C42 UNL 1 1.092 0.515 -1.863 1.00 0.00 C HETATM 59 C43 UNL 1 0.760 0.912 -3.280 1.00 0.00 C HETATM 60 C44 UNL 1 0.565 1.661 -1.002 1.00 0.00 C HETATM 61 C45 UNL 1 -0.733 1.369 -0.313 1.00 0.00 C HETATM 62 O17 UNL 1 -1.390 2.607 -0.124 1.00 0.00 O HETATM 63 C46 UNL 1 -4.715 -2.650 0.864 1.00 0.00 C HETATM 64 O18 UNL 1 -5.748 -2.076 0.207 1.00 0.00 O HETATM 65 C47 UNL 1 -6.993 -2.557 0.481 1.00 0.00 C HETATM 66 O19 UNL 1 -7.397 -3.292 -0.633 1.00 0.00 O HETATM 67 C48 UNL 1 -7.901 -2.601 -1.694 1.00 0.00 C HETATM 68 C49 UNL 1 -6.913 -1.884 -2.552 1.00 0.00 C HETATM 69 C50 UNL 1 -9.074 -1.710 -1.272 1.00 0.00 C HETATM 70 O20 UNL 1 -9.054 -0.448 -1.683 1.00 0.00 O HETATM 71 C51 UNL 1 -9.843 0.074 -2.638 1.00 0.00 C HETATM 72 O21 UNL 1 -9.220 0.802 -3.607 1.00 0.00 O HETATM 73 C52 UNL 1 -9.994 1.607 -4.383 1.00 0.00 C HETATM 74 C53 UNL 1 -11.476 1.383 -4.201 1.00 0.00 C HETATM 75 O22 UNL 1 -12.114 2.251 -5.089 1.00 0.00 O HETATM 76 C54 UNL 1 -11.757 1.736 -2.758 1.00 0.00 C HETATM 77 O23 UNL 1 -13.109 1.492 -2.545 1.00 0.00 O HETATM 78 C55 UNL 1 -10.944 0.857 -1.890 1.00 0.00 C HETATM 79 O24 UNL 1 -10.333 1.640 -0.908 1.00 0.00 O HETATM 80 C56 UNL 1 -9.326 -1.963 0.190 1.00 0.00 C HETATM 81 O25 UNL 1 -10.434 -1.376 0.714 1.00 0.00 O HETATM 82 C57 UNL 1 -8.035 -1.663 1.015 1.00 0.00 C HETATM 83 O26 UNL 1 -7.788 -0.328 1.071 1.00 0.00 O HETATM 84 C58 UNL 1 -8.052 0.269 2.275 1.00 0.00 C HETATM 85 O27 UNL 1 -9.114 1.155 2.216 1.00 0.00 O HETATM 86 C59 UNL 1 -9.528 1.597 3.464 1.00 0.00 C HETATM 87 C60 UNL 1 -10.514 0.603 4.092 1.00 0.00 C HETATM 88 O28 UNL 1 -10.928 1.071 5.335 1.00 0.00 O HETATM 89 C61 UNL 1 -8.394 1.889 4.393 1.00 0.00 C HETATM 90 O29 UNL 1 -8.633 3.015 5.188 1.00 0.00 O HETATM 91 C62 UNL 1 -7.080 2.089 3.690 1.00 0.00 C HETATM 92 O30 UNL 1 -6.026 2.266 4.559 1.00 0.00 O HETATM 93 C63 UNL 1 -6.816 0.841 2.867 1.00 0.00 C HETATM 94 O31 UNL 1 -6.185 -0.063 3.749 1.00 0.00 O HETATM 95 C64 UNL 1 -3.794 -3.472 -0.040 1.00 0.00 C HETATM 96 O32 UNL 1 -4.529 -4.545 -0.518 1.00 0.00 O HETATM 97 C65 UNL 1 -2.621 -4.003 0.729 1.00 0.00 C HETATM 98 O33 UNL 1 -1.590 -4.253 -0.164 1.00 0.00 O HETATM 99 H1 UNL 1 -0.788 -3.172 3.452 1.00 0.00 H HETATM 100 H2 UNL 1 -2.232 -4.184 3.615 1.00 0.00 H HETATM 101 H3 UNL 1 -0.897 -4.742 2.458 1.00 0.00 H HETATM 102 H4 UNL 1 -1.356 -2.376 1.423 1.00 0.00 H HETATM 103 H5 UNL 1 -4.333 -0.750 1.920 1.00 0.00 H HETATM 104 H6 UNL 1 -3.221 1.936 -1.200 1.00 0.00 H HETATM 105 H7 UNL 1 -2.118 1.951 -2.557 1.00 0.00 H HETATM 106 H8 UNL 1 -4.065 -0.276 -1.749 1.00 0.00 H HETATM 107 H9 UNL 1 -4.283 0.876 -3.097 1.00 0.00 H HETATM 108 H10 UNL 1 -4.081 -2.163 -3.082 1.00 0.00 H HETATM 109 H11 UNL 1 -3.181 -2.344 -4.595 1.00 0.00 H HETATM 110 H12 UNL 1 -4.603 -1.149 -4.494 1.00 0.00 H HETATM 111 H13 UNL 1 -1.432 -0.049 -5.085 1.00 0.00 H HETATM 112 H14 UNL 1 -2.354 1.340 -4.489 1.00 0.00 H HETATM 113 H15 UNL 1 -3.135 0.052 -5.545 1.00 0.00 H HETATM 114 H16 UNL 1 -0.756 -1.152 -3.668 1.00 0.00 H HETATM 115 H17 UNL 1 -1.774 -2.333 -2.934 1.00 0.00 H HETATM 116 H18 UNL 1 -1.480 -1.604 -0.875 1.00 0.00 H HETATM 117 H19 UNL 1 0.359 -2.351 -0.198 1.00 0.00 H HETATM 118 H20 UNL 1 2.754 -2.634 -0.410 1.00 0.00 H HETATM 119 H21 UNL 1 2.558 -1.502 0.910 1.00 0.00 H HETATM 120 H22 UNL 1 3.836 -1.311 -1.644 1.00 0.00 H HETATM 121 H23 UNL 1 4.791 -2.213 -0.194 1.00 0.00 H HETATM 122 H24 UNL 1 5.253 -1.507 1.344 1.00 0.00 H HETATM 123 H25 UNL 1 6.250 -1.237 -0.208 1.00 0.00 H HETATM 124 H26 UNL 1 3.122 1.219 1.121 1.00 0.00 H HETATM 125 H27 UNL 1 3.763 -0.311 1.907 1.00 0.00 H HETATM 126 H28 UNL 1 4.893 2.386 1.926 1.00 0.00 H HETATM 127 H29 UNL 1 5.215 0.995 2.942 1.00 0.00 H HETATM 128 H30 UNL 1 6.931 0.171 1.597 1.00 0.00 H HETATM 129 H31 UNL 1 8.305 0.499 2.625 1.00 0.00 H HETATM 130 H32 UNL 1 9.016 2.944 5.455 1.00 0.00 H HETATM 131 H33 UNL 1 8.891 -0.486 5.413 1.00 0.00 H HETATM 132 H34 UNL 1 10.067 4.436 4.169 1.00 0.00 H HETATM 133 H35 UNL 1 12.088 3.065 3.294 1.00 0.00 H HETATM 134 H36 UNL 1 11.006 3.671 1.868 1.00 0.00 H HETATM 135 H37 UNL 1 9.275 4.407 0.926 1.00 0.00 H HETATM 136 H38 UNL 1 9.518 2.068 0.779 1.00 0.00 H HETATM 137 H39 UNL 1 10.608 0.791 0.019 1.00 0.00 H HETATM 138 H40 UNL 1 12.195 1.296 -1.102 1.00 0.00 H HETATM 139 H41 UNL 1 14.471 0.679 -1.767 1.00 0.00 H HETATM 140 H42 UNL 1 14.467 1.972 -0.547 1.00 0.00 H HETATM 141 H43 UNL 1 15.398 0.518 0.873 1.00 0.00 H HETATM 142 H44 UNL 1 13.451 -1.295 -1.412 1.00 0.00 H HETATM 143 H45 UNL 1 12.031 -0.291 -2.759 1.00 0.00 H HETATM 144 H46 UNL 1 11.701 -2.674 -0.326 1.00 0.00 H HETATM 145 H47 UNL 1 13.620 -2.856 0.467 1.00 0.00 H HETATM 146 H48 UNL 1 10.021 -1.403 0.501 1.00 0.00 H HETATM 147 H49 UNL 1 10.478 -2.335 2.331 1.00 0.00 H HETATM 148 H50 UNL 1 8.263 0.054 -0.187 1.00 0.00 H HETATM 149 H51 UNL 1 7.364 0.147 -1.808 1.00 0.00 H HETATM 150 H52 UNL 1 8.420 1.444 -1.259 1.00 0.00 H HETATM 151 H53 UNL 1 7.011 3.193 -1.405 1.00 0.00 H HETATM 152 H54 UNL 1 5.531 0.348 -1.846 1.00 0.00 H HETATM 153 H55 UNL 1 4.151 2.577 -0.299 1.00 0.00 H HETATM 154 H56 UNL 1 5.058 2.755 -1.792 1.00 0.00 H HETATM 155 H57 UNL 1 3.420 2.007 -3.085 1.00 0.00 H HETATM 156 H58 UNL 1 2.423 2.536 -1.752 1.00 0.00 H HETATM 157 H59 UNL 1 2.939 0.490 -4.061 1.00 0.00 H HETATM 158 H60 UNL 1 3.912 -0.679 -3.202 1.00 0.00 H HETATM 159 H61 UNL 1 2.252 -1.152 -3.461 1.00 0.00 H HETATM 160 H62 UNL 1 0.999 0.216 -4.067 1.00 0.00 H HETATM 161 H63 UNL 1 1.487 1.782 -3.487 1.00 0.00 H HETATM 162 H64 UNL 1 -0.193 1.355 -3.466 1.00 0.00 H HETATM 163 H65 UNL 1 0.411 2.573 -1.615 1.00 0.00 H HETATM 164 H66 UNL 1 1.278 1.941 -0.198 1.00 0.00 H HETATM 165 H67 UNL 1 -0.584 1.000 0.732 1.00 0.00 H HETATM 166 H68 UNL 1 -1.453 3.094 -0.986 1.00 0.00 H HETATM 167 H69 UNL 1 -5.031 -3.379 1.637 1.00 0.00 H HETATM 168 H70 UNL 1 -6.818 -3.379 1.256 1.00 0.00 H HETATM 169 H71 UNL 1 -8.293 -3.430 -2.374 1.00 0.00 H HETATM 170 H72 UNL 1 -6.153 -1.329 -2.015 1.00 0.00 H HETATM 171 H73 UNL 1 -6.370 -2.666 -3.152 1.00 0.00 H HETATM 172 H74 UNL 1 -7.485 -1.318 -3.317 1.00 0.00 H HETATM 173 H75 UNL 1 -9.938 -2.161 -1.808 1.00 0.00 H HETATM 174 H76 UNL 1 -10.506 -0.671 -3.169 1.00 0.00 H HETATM 175 H77 UNL 1 -9.793 2.672 -4.182 1.00 0.00 H HETATM 176 H78 UNL 1 -9.739 1.434 -5.440 1.00 0.00 H HETATM 177 H79 UNL 1 -11.725 0.330 -4.435 1.00 0.00 H HETATM 178 H80 UNL 1 -12.995 2.449 -4.665 1.00 0.00 H HETATM 179 H81 UNL 1 -11.511 2.816 -2.632 1.00 0.00 H HETATM 180 H82 UNL 1 -13.271 1.126 -1.627 1.00 0.00 H HETATM 181 H83 UNL 1 -11.631 0.115 -1.387 1.00 0.00 H HETATM 182 H84 UNL 1 -10.336 2.585 -1.205 1.00 0.00 H HETATM 183 H85 UNL 1 -9.426 -3.061 0.351 1.00 0.00 H HETATM 184 H86 UNL 1 -11.233 -1.904 0.831 1.00 0.00 H HETATM 185 H87 UNL 1 -8.382 -1.962 2.047 1.00 0.00 H HETATM 186 H88 UNL 1 -8.407 -0.562 2.958 1.00 0.00 H HETATM 187 H89 UNL 1 -10.091 2.531 3.306 1.00 0.00 H HETATM 188 H90 UNL 1 -10.039 -0.405 4.172 1.00 0.00 H HETATM 189 H91 UNL 1 -11.412 0.477 3.461 1.00 0.00 H HETATM 190 H92 UNL 1 -11.884 1.307 5.324 1.00 0.00 H HETATM 191 H93 UNL 1 -8.260 1.037 5.123 1.00 0.00 H HETATM 192 H94 UNL 1 -9.311 2.782 5.887 1.00 0.00 H HETATM 193 H95 UNL 1 -7.176 2.941 2.986 1.00 0.00 H HETATM 194 H96 UNL 1 -6.378 2.167 5.482 1.00 0.00 H HETATM 195 H97 UNL 1 -6.051 1.115 2.112 1.00 0.00 H HETATM 196 H98 UNL 1 -6.608 -0.120 4.618 1.00 0.00 H HETATM 197 H99 UNL 1 -3.525 -2.828 -0.887 1.00 0.00 H HETATM 198 HA0 UNL 1 -3.934 -5.148 -1.035 1.00 0.00 H HETATM 199 HA1 UNL 1 -2.870 -4.973 1.210 1.00 0.00 H HETATM 200 HA2 UNL 1 -1.683 -5.144 -0.596 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 97 102 CONECT 3 4 CONECT 4 5 63 103 CONECT 5 6 CONECT 6 7 7 8 CONECT 8 9 15 61 CONECT 9 10 104 105 CONECT 10 11 106 107 CONECT 11 12 13 14 CONECT 12 108 109 110 CONECT 13 111 112 113 CONECT 14 15 114 115 CONECT 15 16 116 CONECT 16 17 17 58 CONECT 17 18 117 CONECT 18 19 118 119 CONECT 19 20 56 120 CONECT 20 21 22 53 CONECT 21 121 122 123 CONECT 22 23 124 125 CONECT 23 24 126 127 CONECT 24 25 49 128 CONECT 25 26 CONECT 26 27 36 129 CONECT 27 28 CONECT 28 29 32 130 CONECT 29 30 30 31 CONECT 31 131 CONECT 32 33 34 132 CONECT 33 133 CONECT 34 35 36 134 CONECT 35 135 CONECT 36 37 136 CONECT 37 38 CONECT 38 39 47 137 CONECT 39 40 CONECT 40 41 43 138 CONECT 41 42 139 140 CONECT 42 141 CONECT 43 44 45 142 CONECT 44 143 CONECT 45 46 47 144 CONECT 46 145 CONECT 47 48 146 CONECT 48 147 CONECT 49 50 51 53 CONECT 50 148 149 150 CONECT 51 52 52 151 CONECT 53 54 152 CONECT 54 55 153 154 CONECT 55 56 155 156 CONECT 56 57 58 CONECT 57 157 158 159 CONECT 58 59 60 CONECT 59 160 161 162 CONECT 60 61 163 164 CONECT 61 62 165 CONECT 62 166 CONECT 63 64 95 167 CONECT 64 65 CONECT 65 66 82 168 CONECT 66 67 CONECT 67 68 69 169 CONECT 68 170 171 172 CONECT 69 70 80 173 CONECT 70 71 CONECT 71 72 78 174 CONECT 72 73 CONECT 73 74 175 176 CONECT 74 75 76 177 CONECT 75 178 CONECT 76 77 78 179 CONECT 77 180 CONECT 78 79 181 CONECT 79 182 CONECT 80 81 82 183 CONECT 81 184 CONECT 82 83 185 CONECT 83 84 CONECT 84 85 93 186 CONECT 85 86 CONECT 86 87 89 187 CONECT 87 88 188 189 CONECT 88 190 CONECT 89 90 91 191 CONECT 90 192 CONECT 91 92 93 193 CONECT 92 194 CONECT 93 94 195 CONECT 94 196 CONECT 95 96 97 197 CONECT 96 198 CONECT 97 98 199 CONECT 98 200 END SMILES for HMDB0034389 (Silenoside B)CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)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 HMDB0034389 (Silenoside B)InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85) 3D Structure for HMDB0034389 (Silenoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H102O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1411.4856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1410.63033579 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 229484-36-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)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/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NJIPVRTTZILMPP-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triradylcglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triacylglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| 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 |
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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