Showing metabocard for Capsianoside H (HMDB0039474)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:56:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039474 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianoside H | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianoside H belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Capsianoside H. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039474 (Capsianoside H)
Mrv0541 09121200562D
98102 0 0 0 0 999 V2000
-6.8969 5.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8830 4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 5.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 6.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 4.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8830 3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 2.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 4.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 4.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 5.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 4.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 4.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -0.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -0.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -4.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -6.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -6.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -4.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -3.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -5.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -6.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -7.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 -2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8830 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 6.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 6.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 6.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 -3.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -2.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 -1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -2.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 92 1 0 0 0 0
7 93 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 97 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
27 38 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
32 40 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
34 96 1 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
42 43 1 0 0 0 0
42 47 1 0 0 0 0
42 48 1 0 0 0 0
43 44 1 0 0 0 0
43 51 1 0 0 0 0
44 45 1 0 0 0 0
44 50 1 0 0 0 0
45 46 1 0 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
48 94 1 0 0 0 0
49 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
53 57 1 0 0 0 0
55 56 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 72 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 71 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 98 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
69 95 2 0 0 0 0
69 96 1 0 0 0 0
73 74 2 0 0 0 0
73 88 1 0 0 0 0
73 97 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 89 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 90 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 91 1 0 0 0 0
85 92 1 0 0 0 0
86 87 2 0 0 0 0
M END
3D MOL for HMDB0039474 (Capsianoside H)HMDB0039474
RDKit 3D
Capsianoside H
212216 0 0 0 0 0 0 0 0999 V2000
-15.0643 -0.4786 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0999 0.3675 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2230 0.9046 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4656 2.3124 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7771 1.2382 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2752 0.0239 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0560 -0.5835 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9422 -1.7784 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1911 -2.6483 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7307 -2.3883 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4891 -1.5924 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9933 -1.4166 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7516 -1.8388 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9841 -2.4579 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1216 -1.7852 -3.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8385 -0.9640 -3.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0287 0.4403 -3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 1.1462 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9436 2.6442 -2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 0.6625 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -0.6557 -1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -0.8629 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2945 -1.7482 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 -1.6763 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 -0.4886 2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 -1.8046 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -1.3623 3.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -1.0456 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 0.2903 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 0.9073 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 1.4803 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 2.2592 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 1.5262 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 2.0947 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 2.2662 1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 3.6025 1.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 3.8428 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 5.3001 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 3.4090 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 4.1146 2.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 1.9740 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 1.0827 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3305 0.2406 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9226 0.3207 1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7627 -0.6742 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 -0.7841 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8221 -1.4277 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3455 -2.3772 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0520 -1.9468 -2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8372 -2.4976 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 -1.2097 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3480 -0.0769 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3562 -1.1395 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1300 0.0598 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6093 -0.2081 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0669 -0.6096 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5809 -1.8264 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9648 0.2094 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5073 -0.0631 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9850 -0.0524 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7652 -1.0015 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4470 -2.4368 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5642 -0.6737 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4762 -1.5230 -2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1195 -0.7127 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0073 -1.4596 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7560 -0.5649 -1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1595 0.5439 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1373 1.3258 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6034 2.4524 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9121 0.1139 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0035 0.9149 0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3002 -1.3418 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0236 -1.5679 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9848 -2.1223 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5114 -2.0575 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 1.4829 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 0.1221 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 3.5428 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 4.4609 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 3.1502 2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 4.2330 3.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 1.9318 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 1.3876 3.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -1.4024 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 -0.8651 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3683 0.2529 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2026 -0.0627 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3581 0.8287 0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2172 0.4369 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.2007 1.5598 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5254 2.7094 -0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.0526 -0.7667 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.2092 -0.3238 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.1924 -1.5575 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5515 -2.9004 1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7552 -1.4475 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9459 -2.3990 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0799 -0.7516 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9154 -0.9263 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0762 0.7347 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7354 2.1012 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1747 2.8930 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4800 2.7959 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5960 1.6956 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9388 1.9717 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1111 -0.7228 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0578 0.2973 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1526 0.0615 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3551 -3.1060 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0559 -3.4301 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0337 -2.0370 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6432 -3.4100 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8421 -2.6274 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7216 -0.5375 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7047 -1.9361 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5443 -0.9772 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5067 -3.3298 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0236 -2.8154 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7717 -1.6813 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8644 -2.8342 -4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4715 -0.9980 -4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0618 -1.4845 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6931 1.0002 -4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3338 2.9555 -3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6459 2.7530 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0110 3.2057 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 1.3081 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2726 0.9004 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 0.0855 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2653 -2.5856 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1466 -0.7881 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9637 0.1184 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 0.1580 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 -2.8937 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9767 -2.0393 3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -1.4891 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 0.0980 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 2.5573 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 1.3735 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 0.4847 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 1.8533 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 3.2574 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 5.4432 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 5.8818 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 5.7211 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 3.7656 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1800 5.0373 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 1.8027 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5189 -0.2514 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -0.2565 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -1.8215 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3196 -1.3498 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8834 -3.3860 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9403 -2.7291 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0735 -2.8940 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1445 -3.2828 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1505 0.6931 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4070 0.4656 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4431 -0.4799 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4464 -2.0545 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8344 0.3752 -3.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9825 0.9427 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8467 -1.0554 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1494 0.6781 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4762 -2.3722 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9654 -1.5739 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1302 -2.5242 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2743 1.0737 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1436 0.8000 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0413 -0.9495 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3596 1.0041 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2080 -0.2734 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7381 -2.8509 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0923 -2.5725 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3539 -3.1082 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4887 0.3977 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3269 -1.1879 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5460 -2.5908 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5862 -2.1846 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2858 1.1588 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0107 0.6702 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6926 1.5529 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1299 2.9907 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1873 0.1086 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1508 0.8793 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8396 -1.6489 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4626 -2.1509 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2375 -3.1458 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4166 -2.9930 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 1.5333 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -0.3515 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 3.9362 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 5.3728 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 3.0545 3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 4.0950 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 2.2937 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 1.7253 4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -2.4918 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 -1.3626 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8719 0.1206 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6616 0.1497 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8937 1.2348 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8171 1.8318 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.8809 2.9972 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2744 -1.3532 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0568 0.0953 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2749 -1.1502 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3666 -3.0040 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7607 -1.6686 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5251 -3.1853 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 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
36 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 2 0
43 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 3
61 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
41 77 1 0
77 78 1 0
32 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
28 85 1 0
85 86 1 0
3 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
90 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
85 22 1 0
97 88 1 0
83 30 1 0
77 35 1 0
75 66 1 0
1 99 1 0
1100 1 0
2101 1 0
4102 1 0
4103 1 0
4104 1 0
5105 1 0
5106 1 0
6107 1 0
6108 1 0
7109 1 0
9110 1 0
9111 1 0
9112 1 0
10113 1 0
10114 1 0
11115 1 0
11116 1 0
12117 1 0
14118 1 0
14119 1 0
14120 1 0
15121 1 0
15122 1 0
16123 1 0
16124 1 0
17125 1 0
19126 1 0
19127 1 0
19128 1 0
20129 1 0
20130 1 0
22131 1 0
24132 1 0
25133 1 0
25134 1 0
25135 1 0
26136 1 0
27137 1 0
28138 1 0
30139 1 0
32140 1 0
33141 1 0
33142 1 0
35143 1 0
37144 1 0
38145 1 0
38146 1 0
38147 1 0
39148 1 0
40149 1 0
41150 1 0
46151 1 0
46152 1 0
46153 1 0
47154 1 0
48155 1 0
49156 1 0
50157 1 0
50158 1 0
52159 1 0
52160 1 0
52161 1 0
53162 1 0
54163 1 0
54164 1 0
55165 1 0
55166 1 0
57167 1 0
57168 1 0
57169 1 0
58170 1 0
59171 1 0
59172 1 0
60173 1 0
60174 1 0
62175 1 0
62176 1 0
62177 1 0
63178 1 0
64179 1 0
64180 1 0
66181 1 0
68182 1 0
69183 1 0
69184 1 0
70185 1 0
71186 1 0
72187 1 0
73188 1 0
74189 1 0
75190 1 0
76191 1 0
77192 1 0
78193 1 0
79194 1 0
80195 1 0
81196 1 0
82197 1 0
83198 1 0
84199 1 0
85200 1 0
86201 1 0
88202 1 0
90203 1 0
91204 1 0
91205 1 0
92206 1 0
93207 1 0
94208 1 0
95209 1 0
96210 1 0
97211 1 0
98212 1 0
M END
3D SDF for HMDB0039474 (Capsianoside H)
Mrv0541 09121200562D
98102 0 0 0 0 999 V2000
-6.8969 5.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8830 4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 4.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 5.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 6.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 4.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8830 3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 2.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 4.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 4.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 5.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 4.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 4.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -0.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1782 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -0.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -4.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -6.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -6.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -4.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -3.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 -5.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -6.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -7.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 -2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8830 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 -1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 6.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 6.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 6.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 -3.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -2.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 -1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 -2.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 92 1 0 0 0 0
7 93 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 97 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
27 38 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
32 40 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
34 96 1 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
42 43 1 0 0 0 0
42 47 1 0 0 0 0
42 48 1 0 0 0 0
43 44 1 0 0 0 0
43 51 1 0 0 0 0
44 45 1 0 0 0 0
44 50 1 0 0 0 0
45 46 1 0 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
48 94 1 0 0 0 0
49 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
53 57 1 0 0 0 0
55 56 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 72 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 71 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 98 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
69 95 2 0 0 0 0
69 96 1 0 0 0 0
73 74 2 0 0 0 0
73 88 1 0 0 0 0
73 97 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 89 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 90 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 91 1 0 0 0 0
85 92 1 0 0 0 0
86 87 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039474
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C70H114O28/c1-13-69(11,97-67-57(83)53(79)50(76)45(32-71)92-67)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)62(49(75)43(10)90-64)96-66-56(82)55(81)52(78)47(94-66)35-89-65-59(85)61(48(74)42(9)91-65)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-68-58(84)54(80)51(77)46(33-72)93-68/h13-14,20,24-27,31,42-62,64-68,71-86H,1-2,15-19,21-23,28-30,32-35H2,3-12H3/b36-20+,37-26+,38-27+,39-24+,40-25-,41-31+
> <INCHI_KEY>
CTMGCBZTYRLGIU-CLLGTIJNSA-N
> <FORMULA>
C70H114O28
> <MOLECULAR_WEIGHT>
1403.6374
> <EXACT_MASS>
1402.749663064
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
151.04029414807135
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate
> <ALOGPS_LOGP>
2.35
> <JCHEM_LOGP>
2.751398543666666
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.001581529101948
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606407610049429
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786287619641804
> <JCHEM_POLAR_SURFACE_AREA>
442.2800000000001
> <JCHEM_REFRACTIVITY>
356.11789999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039474 (Capsianoside H)HMDB0039474
RDKit 3D
Capsianoside H
212216 0 0 0 0 0 0 0 0999 V2000
-15.0643 -0.4786 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0999 0.3675 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2230 0.9046 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4656 2.3124 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7771 1.2382 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2752 0.0239 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0560 -0.5835 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9422 -1.7784 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1911 -2.6483 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7307 -2.3883 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4891 -1.5924 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9933 -1.4166 -2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7516 -1.8388 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9841 -2.4579 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1216 -1.7852 -3.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8385 -0.9640 -3.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0287 0.4403 -3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 1.1462 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9436 2.6442 -2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6889 0.6625 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -0.6557 -1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -0.8629 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2945 -1.7482 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 -1.6763 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 -0.4886 2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 -1.8046 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -1.3623 3.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -1.0456 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 0.2903 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 0.9073 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 1.4803 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 2.2592 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 1.5262 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 2.0947 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 2.2662 1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 3.6025 1.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 3.8428 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 5.3001 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 3.4090 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 4.1146 2.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 1.9740 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 1.0827 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3305 0.2406 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9226 0.3207 1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7627 -0.6742 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 -0.7841 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8221 -1.4277 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3455 -2.3772 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0520 -1.9468 -2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8372 -2.4976 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 -1.2097 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3480 -0.0769 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3562 -1.1395 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1300 0.0598 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6093 -0.2081 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0669 -0.6096 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5809 -1.8264 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9648 0.2094 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5073 -0.0631 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9850 -0.0524 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7652 -1.0015 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4470 -2.4368 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5642 -0.6737 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4762 -1.5230 -2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1195 -0.7127 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0073 -1.4596 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7560 -0.5649 -1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1595 0.5439 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1373 1.3258 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6034 2.4524 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9121 0.1139 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0035 0.9149 0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3002 -1.3418 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0236 -1.5679 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9848 -2.1223 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5114 -2.0575 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 1.4829 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 0.1221 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 3.5428 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 4.4609 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 3.1502 2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 4.2330 3.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 1.9318 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 1.3876 3.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -1.4024 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 -0.8651 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3683 0.2529 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2026 -0.0627 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3581 0.8287 0.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2172 0.4369 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.2007 1.5598 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5254 2.7094 -0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.0526 -0.7667 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.2092 -0.3238 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.1924 -1.5575 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5515 -2.9004 1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.7552 -1.4475 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9459 -2.3990 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0799 -0.7516 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9154 -0.9263 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0762 0.7347 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7354 2.1012 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1747 2.8930 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4800 2.7959 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5960 1.6956 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9388 1.9717 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1111 -0.7228 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0578 0.2973 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1526 0.0615 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3551 -3.1060 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0559 -3.4301 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0337 -2.0370 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6432 -3.4100 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8421 -2.6274 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7216 -0.5375 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7047 -1.9361 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5443 -0.9772 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5067 -3.3298 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0236 -2.8154 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7717 -1.6813 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8644 -2.8342 -4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7764 -1.3997 -4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4715 -0.9980 -4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0618 -1.4845 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6931 1.0002 -4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3338 2.9555 -3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6459 2.7530 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0110 3.2057 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7783 1.3081 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2726 0.9004 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 0.0855 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2653 -2.5856 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1466 -0.7881 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9637 0.1184 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 0.1580 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 -2.8937 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9767 -2.0393 3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -1.4891 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 0.0980 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 2.5573 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 1.3735 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 0.4847 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 1.8533 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 3.2574 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 5.4432 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 5.8818 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 5.7211 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 3.7656 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1800 5.0373 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 1.8027 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5189 -0.2514 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -0.2565 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -1.8215 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3196 -1.3498 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8834 -3.3860 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9403 -2.7291 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0735 -2.8940 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1445 -3.2828 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1505 0.6931 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4070 0.4656 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4431 -0.4799 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4464 -2.0545 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8344 0.3752 -3.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9825 0.9427 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8467 -1.0554 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1494 0.6781 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4762 -2.3722 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9654 -1.5739 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1302 -2.5242 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2743 1.0737 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1436 0.8000 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0413 -0.9495 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3596 1.0041 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2080 -0.2734 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7381 -2.8509 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0923 -2.5725 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3539 -3.1082 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4887 0.3977 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3269 -1.1879 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5460 -2.5908 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5862 -2.1846 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2858 1.1588 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0107 0.6702 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6926 1.5529 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1299 2.9907 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1873 0.1086 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1508 0.8793 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8396 -1.6489 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4626 -2.1509 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2375 -3.1458 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4166 -2.9930 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 1.5333 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -0.3515 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 3.9362 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 5.3728 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 3.0545 3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 4.0950 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0078 2.2937 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 1.7253 4.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -2.4918 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 -1.3626 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8719 0.1206 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6616 0.1497 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8937 1.2348 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.8171 1.8318 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.8809 2.9972 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2744 -1.3532 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0568 0.0953 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2749 -1.1502 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3666 -3.0040 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7607 -1.6686 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5251 -3.1853 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 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
36 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 2 0
43 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 3
61 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
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41 77 1 0
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32 79 1 0
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28 85 1 0
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95209 1 0
96210 1 0
97211 1 0
98212 1 0
M END
PDB for HMDB0039474 (Capsianoside H)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 C UNK 0 -12.874 10.580 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.715 8.739 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.874 6.912 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.090 6.912 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.300 8.739 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -10.090 10.580 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -12.874 12.116 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.874 8.453 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -14.715 7.204 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -10.090 4.614 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 6.205 9.114 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.368 7.278 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.205 5.451 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.993 5.451 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.784 7.278 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.993 9.114 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 10.784 11.182 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 4.368 8.813 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 6.205 7.578 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 8.993 3.911 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 1.639 4.095 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.197 2.255 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.639 0.428 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.429 0.428 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.205 2.255 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.429 4.095 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 1.639 5.631 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.205 3.795 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 1.639 1.968 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -0.197 0.719 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 4.429 -1.107 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.773 4.095 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.614 2.255 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.773 0.428 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.989 0.428 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.199 2.255 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.989 4.095 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.199 3.795 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -8.614 4.299 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.773 2.546 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.989 -1.107 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 8.568 -8.281 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.727 -10.122 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.568 -11.949 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 11.352 -11.949 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.142 -10.122 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 11.352 -8.281 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 8.568 -6.746 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 13.142 -5.881 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 8.568 -10.409 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.727 -11.658 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 11.352 -13.485 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 12.055 -3.679 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.969 -4.771 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.383 -2.916 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.715 -3.679 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.728 -2.916 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 9.396 -3.679 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.068 -2.916 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.727 -3.679 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.414 -2.916 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.082 -3.679 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.754 -2.916 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 1.427 -3.679 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.094 -2.916 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.232 -3.679 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.560 -2.916 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.888 -3.679 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.219 -2.916 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.888 -5.219 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.427 -5.219 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.727 -5.219 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 8.776 12.722 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.449 13.485 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.122 12.722 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.789 13.485 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 3.462 12.722 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.134 13.485 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.802 12.722 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.525 13.485 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.852 12.722 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.179 13.485 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.512 12.722 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.839 13.485 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -7.167 12.722 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.499 13.485 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.826 12.722 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.113 13.485 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 3.462 11.182 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.852 11.182 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.080 11.630 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -8.258 11.630 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -14.206 12.888 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 7.079 -6.348 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -5.987 -4.248 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -6.551 -2.143 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 8.776 11.182 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.325 -5.344 0.000 0.00 0.00 O+0 CONECT 1 2 6 7 CONECT 2 1 3 9 CONECT 3 2 4 8 CONECT 4 3 5 10 CONECT 5 4 6 92 CONECT 6 1 5 CONECT 7 1 93 CONECT 8 3 CONECT 9 2 CONECT 10 4 CONECT 11 12 16 19 CONECT 12 11 13 18 CONECT 13 12 14 28 CONECT 14 13 15 20 CONECT 15 14 16 17 CONECT 16 11 15 CONECT 17 15 97 CONECT 18 12 CONECT 19 11 CONECT 20 14 CONECT 21 22 26 27 CONECT 22 21 23 30 CONECT 23 22 24 29 CONECT 24 23 25 31 CONECT 25 24 26 28 CONECT 26 21 25 CONECT 27 21 38 CONECT 28 13 25 CONECT 29 23 CONECT 30 22 CONECT 31 24 CONECT 32 33 37 40 CONECT 33 32 34 39 CONECT 34 33 35 96 CONECT 35 34 36 41 CONECT 36 35 37 38 CONECT 37 32 36 CONECT 38 27 36 CONECT 39 33 CONECT 40 32 CONECT 41 35 CONECT 42 43 47 48 CONECT 43 42 44 51 CONECT 44 43 45 50 CONECT 45 44 46 52 CONECT 46 45 47 49 CONECT 47 42 46 CONECT 48 42 94 CONECT 49 46 53 CONECT 50 44 CONECT 51 43 CONECT 52 45 CONECT 53 49 54 55 57 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 CONECT 57 53 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 72 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 71 CONECT 65 64 66 CONECT 66 65 67 98 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 95 96 CONECT 70 68 CONECT 71 64 CONECT 72 60 CONECT 73 74 88 97 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 89 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 90 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 91 92 CONECT 86 85 87 CONECT 87 86 CONECT 88 73 CONECT 89 77 CONECT 90 81 CONECT 91 85 CONECT 92 5 85 CONECT 93 7 CONECT 94 48 CONECT 95 69 CONECT 96 34 69 CONECT 97 17 73 CONECT 98 66 MASTER 0 0 0 0 0 0 0 0 98 0 204 0 END 3D PDB for HMDB0039474 (Capsianoside H)COMPND HMDB0039474 HETATM 1 C1 UNL 1 -15.064 -0.479 1.716 1.00 0.00 C HETATM 2 C2 UNL 1 -15.100 0.368 0.713 1.00 0.00 C HETATM 3 C3 UNL 1 -16.223 0.905 -0.040 1.00 0.00 C HETATM 4 C4 UNL 1 -16.466 2.312 0.620 1.00 0.00 C HETATM 5 C5 UNL 1 -15.777 1.238 -1.491 1.00 0.00 C HETATM 6 C6 UNL 1 -15.275 0.024 -2.204 1.00 0.00 C HETATM 7 C7 UNL 1 -14.056 -0.583 -1.628 1.00 0.00 C HETATM 8 C8 UNL 1 -13.942 -1.778 -1.109 1.00 0.00 C HETATM 9 C9 UNL 1 -15.191 -2.648 -1.087 1.00 0.00 C HETATM 10 C10 UNL 1 -12.731 -2.388 -0.558 1.00 0.00 C HETATM 11 C11 UNL 1 -11.489 -1.592 -0.685 1.00 0.00 C HETATM 12 C12 UNL 1 -10.993 -1.417 -2.090 1.00 0.00 C HETATM 13 C13 UNL 1 -9.752 -1.839 -2.411 1.00 0.00 C HETATM 14 C14 UNL 1 -8.984 -2.458 -1.263 1.00 0.00 C HETATM 15 C15 UNL 1 -9.122 -1.785 -3.712 1.00 0.00 C HETATM 16 C16 UNL 1 -7.838 -0.964 -3.787 1.00 0.00 C HETATM 17 C17 UNL 1 -8.029 0.440 -3.496 1.00 0.00 C HETATM 18 C18 UNL 1 -7.548 1.146 -2.515 1.00 0.00 C HETATM 19 C19 UNL 1 -7.944 2.644 -2.488 1.00 0.00 C HETATM 20 C20 UNL 1 -6.689 0.662 -1.432 1.00 0.00 C HETATM 21 O1 UNL 1 -6.317 -0.656 -1.408 1.00 0.00 O HETATM 22 C21 UNL 1 -5.609 -0.863 -0.251 1.00 0.00 C HETATM 23 O2 UNL 1 -6.295 -1.748 0.583 1.00 0.00 O HETATM 24 C22 UNL 1 -5.825 -1.676 1.865 1.00 0.00 C HETATM 25 C23 UNL 1 -6.396 -0.489 2.610 1.00 0.00 C HETATM 26 C24 UNL 1 -4.356 -1.805 2.001 1.00 0.00 C HETATM 27 O3 UNL 1 -3.974 -1.362 3.257 1.00 0.00 O HETATM 28 C25 UNL 1 -3.538 -1.046 0.956 1.00 0.00 C HETATM 29 O4 UNL 1 -3.623 0.290 1.195 1.00 0.00 O HETATM 30 C26 UNL 1 -2.499 0.907 1.746 1.00 0.00 C HETATM 31 O5 UNL 1 -1.827 1.480 0.624 1.00 0.00 O HETATM 32 C27 UNL 1 -0.733 2.259 1.043 1.00 0.00 C HETATM 33 C28 UNL 1 0.060 1.526 2.061 1.00 0.00 C HETATM 34 O6 UNL 1 1.192 2.095 2.540 1.00 0.00 O HETATM 35 C29 UNL 1 2.264 2.266 1.715 1.00 0.00 C HETATM 36 O7 UNL 1 2.521 3.603 1.536 1.00 0.00 O HETATM 37 C30 UNL 1 3.572 3.843 0.655 1.00 0.00 C HETATM 38 C31 UNL 1 3.566 5.300 0.274 1.00 0.00 C HETATM 39 C32 UNL 1 4.830 3.409 1.359 1.00 0.00 C HETATM 40 O8 UNL 1 4.817 4.115 2.592 1.00 0.00 O HETATM 41 C33 UNL 1 4.788 1.974 1.661 1.00 0.00 C HETATM 42 O9 UNL 1 5.235 1.083 0.670 1.00 0.00 O HETATM 43 C34 UNL 1 6.330 0.241 0.800 1.00 0.00 C HETATM 44 O10 UNL 1 6.923 0.321 1.886 1.00 0.00 O HETATM 45 C35 UNL 1 6.763 -0.674 -0.253 1.00 0.00 C HETATM 46 C36 UNL 1 6.068 -0.784 -1.539 1.00 0.00 C HETATM 47 C37 UNL 1 7.822 -1.428 -0.006 1.00 0.00 C HETATM 48 C38 UNL 1 8.346 -2.377 -0.985 1.00 0.00 C HETATM 49 O11 UNL 1 8.052 -1.947 -2.299 1.00 0.00 O HETATM 50 C39 UNL 1 9.837 -2.498 -0.876 1.00 0.00 C HETATM 51 C40 UNL 1 10.539 -1.210 -1.115 1.00 0.00 C HETATM 52 C41 UNL 1 10.348 -0.077 -0.198 1.00 0.00 C HETATM 53 C42 UNL 1 11.356 -1.140 -2.160 1.00 0.00 C HETATM 54 C43 UNL 1 12.130 0.060 -2.545 1.00 0.00 C HETATM 55 C44 UNL 1 13.609 -0.208 -2.558 1.00 0.00 C HETATM 56 C45 UNL 1 14.067 -0.610 -1.205 1.00 0.00 C HETATM 57 C46 UNL 1 13.581 -1.826 -0.506 1.00 0.00 C HETATM 58 C47 UNL 1 14.965 0.209 -0.637 1.00 0.00 C HETATM 59 C48 UNL 1 15.507 -0.063 0.692 1.00 0.00 C HETATM 60 C49 UNL 1 16.985 -0.052 0.813 1.00 0.00 C HETATM 61 C50 UNL 1 17.765 -1.002 -0.032 1.00 0.00 C HETATM 62 C51 UNL 1 17.447 -2.437 0.210 1.00 0.00 C HETATM 63 C52 UNL 1 17.564 -0.674 -1.457 1.00 0.00 C HETATM 64 C53 UNL 1 17.476 -1.523 -2.454 1.00 0.00 C HETATM 65 O12 UNL 1 19.120 -0.713 0.241 1.00 0.00 O HETATM 66 C54 UNL 1 20.007 -1.460 -0.485 1.00 0.00 C HETATM 67 O13 UNL 1 20.756 -0.565 -1.296 1.00 0.00 O HETATM 68 C55 UNL 1 21.159 0.544 -0.551 1.00 0.00 C HETATM 69 C56 UNL 1 22.137 1.326 -1.420 1.00 0.00 C HETATM 70 O14 UNL 1 22.603 2.452 -0.764 1.00 0.00 O HETATM 71 C57 UNL 1 21.912 0.114 0.676 1.00 0.00 C HETATM 72 O15 UNL 1 23.004 0.915 0.920 1.00 0.00 O HETATM 73 C58 UNL 1 22.300 -1.342 0.486 1.00 0.00 C HETATM 74 O16 UNL 1 23.024 -1.568 -0.663 1.00 0.00 O HETATM 75 C59 UNL 1 20.985 -2.122 0.500 1.00 0.00 C HETATM 76 O17 UNL 1 20.511 -2.058 1.812 1.00 0.00 O HETATM 77 C60 UNL 1 3.477 1.483 2.165 1.00 0.00 C HETATM 78 O18 UNL 1 3.265 0.122 1.878 1.00 0.00 O HETATM 79 C61 UNL 1 -1.338 3.543 1.633 1.00 0.00 C HETATM 80 O19 UNL 1 -0.373 4.461 1.922 1.00 0.00 O HETATM 81 C62 UNL 1 -2.078 3.150 2.859 1.00 0.00 C HETATM 82 O20 UNL 1 -2.936 4.233 3.171 1.00 0.00 O HETATM 83 C63 UNL 1 -2.948 1.932 2.702 1.00 0.00 C HETATM 84 O21 UNL 1 -3.084 1.388 3.977 1.00 0.00 O HETATM 85 C64 UNL 1 -4.215 -1.402 -0.383 1.00 0.00 C HETATM 86 O22 UNL 1 -3.523 -0.865 -1.452 1.00 0.00 O HETATM 87 O23 UNL 1 -17.368 0.253 -0.145 1.00 0.00 O HETATM 88 C65 UNL 1 -18.203 -0.063 0.860 1.00 0.00 C HETATM 89 O24 UNL 1 -19.358 0.829 0.796 1.00 0.00 O HETATM 90 C66 UNL 1 -20.217 0.437 -0.202 1.00 0.00 C HETATM 91 C67 UNL 1 -21.201 1.560 -0.511 1.00 0.00 C HETATM 92 O25 UNL 1 -20.525 2.709 -0.928 1.00 0.00 O HETATM 93 C68 UNL 1 -21.053 -0.767 0.225 1.00 0.00 C HETATM 94 O26 UNL 1 -22.209 -0.324 0.830 1.00 0.00 O HETATM 95 C69 UNL 1 -20.192 -1.557 1.200 1.00 0.00 C HETATM 96 O27 UNL 1 -20.552 -2.900 1.161 1.00 0.00 O HETATM 97 C70 UNL 1 -18.755 -1.448 0.706 1.00 0.00 C HETATM 98 O28 UNL 1 -17.946 -2.399 1.284 1.00 0.00 O HETATM 99 H1 UNL 1 -14.080 -0.752 2.142 1.00 0.00 H HETATM 100 H2 UNL 1 -15.915 -0.926 2.158 1.00 0.00 H HETATM 101 H3 UNL 1 -14.076 0.735 0.413 1.00 0.00 H HETATM 102 H4 UNL 1 -16.735 2.101 1.659 1.00 0.00 H HETATM 103 H5 UNL 1 -17.175 2.893 0.029 1.00 0.00 H HETATM 104 H6 UNL 1 -15.480 2.796 0.587 1.00 0.00 H HETATM 105 H7 UNL 1 -16.596 1.696 -2.054 1.00 0.00 H HETATM 106 H8 UNL 1 -14.939 1.972 -1.434 1.00 0.00 H HETATM 107 H9 UNL 1 -16.111 -0.723 -2.279 1.00 0.00 H HETATM 108 H10 UNL 1 -15.058 0.297 -3.273 1.00 0.00 H HETATM 109 H11 UNL 1 -13.153 0.062 -1.636 1.00 0.00 H HETATM 110 H12 UNL 1 -15.355 -3.106 -2.069 1.00 0.00 H HETATM 111 H13 UNL 1 -15.056 -3.430 -0.288 1.00 0.00 H HETATM 112 H14 UNL 1 -16.034 -2.037 -0.750 1.00 0.00 H HETATM 113 H15 UNL 1 -12.643 -3.410 -1.020 1.00 0.00 H HETATM 114 H16 UNL 1 -12.842 -2.627 0.545 1.00 0.00 H HETATM 115 H17 UNL 1 -11.722 -0.537 -0.343 1.00 0.00 H HETATM 116 H18 UNL 1 -10.705 -1.936 -0.011 1.00 0.00 H HETATM 117 H19 UNL 1 -11.544 -0.977 -2.897 1.00 0.00 H HETATM 118 H20 UNL 1 -9.507 -3.330 -0.831 1.00 0.00 H HETATM 119 H21 UNL 1 -8.024 -2.815 -1.656 1.00 0.00 H HETATM 120 H22 UNL 1 -8.772 -1.681 -0.501 1.00 0.00 H HETATM 121 H23 UNL 1 -8.864 -2.834 -4.055 1.00 0.00 H HETATM 122 H24 UNL 1 -9.776 -1.400 -4.534 1.00 0.00 H HETATM 123 H25 UNL 1 -7.472 -0.998 -4.879 1.00 0.00 H HETATM 124 H26 UNL 1 -7.062 -1.484 -3.245 1.00 0.00 H HETATM 125 H27 UNL 1 -8.693 1.000 -4.230 1.00 0.00 H HETATM 126 H28 UNL 1 -8.334 2.955 -3.453 1.00 0.00 H HETATM 127 H29 UNL 1 -8.646 2.753 -1.649 1.00 0.00 H HETATM 128 H30 UNL 1 -7.011 3.206 -2.289 1.00 0.00 H HETATM 129 H31 UNL 1 -5.778 1.308 -1.293 1.00 0.00 H HETATM 130 H32 UNL 1 -7.273 0.900 -0.464 1.00 0.00 H HETATM 131 H33 UNL 1 -5.530 0.086 0.364 1.00 0.00 H HETATM 132 H34 UNL 1 -6.265 -2.586 2.392 1.00 0.00 H HETATM 133 H35 UNL 1 -7.147 -0.788 3.382 1.00 0.00 H HETATM 134 H36 UNL 1 -6.964 0.118 1.879 1.00 0.00 H HETATM 135 H37 UNL 1 -5.630 0.158 3.043 1.00 0.00 H HETATM 136 H38 UNL 1 -4.093 -2.894 1.919 1.00 0.00 H HETATM 137 H39 UNL 1 -3.977 -2.039 3.961 1.00 0.00 H HETATM 138 H40 UNL 1 -2.529 -1.489 1.065 1.00 0.00 H HETATM 139 H41 UNL 1 -1.854 0.098 2.123 1.00 0.00 H HETATM 140 H42 UNL 1 -0.197 2.557 0.136 1.00 0.00 H HETATM 141 H43 UNL 1 -0.598 1.373 2.968 1.00 0.00 H HETATM 142 H44 UNL 1 0.200 0.485 1.680 1.00 0.00 H HETATM 143 H45 UNL 1 1.992 1.853 0.702 1.00 0.00 H HETATM 144 H46 UNL 1 3.342 3.257 -0.255 1.00 0.00 H HETATM 145 H47 UNL 1 3.455 5.443 -0.824 1.00 0.00 H HETATM 146 H48 UNL 1 2.750 5.882 0.751 1.00 0.00 H HETATM 147 H49 UNL 1 4.579 5.721 0.530 1.00 0.00 H HETATM 148 H50 UNL 1 5.747 3.766 0.855 1.00 0.00 H HETATM 149 H51 UNL 1 5.180 5.037 2.457 1.00 0.00 H HETATM 150 H52 UNL 1 5.521 1.803 2.515 1.00 0.00 H HETATM 151 H53 UNL 1 6.519 -0.251 -2.382 1.00 0.00 H HETATM 152 H54 UNL 1 5.069 -0.257 -1.395 1.00 0.00 H HETATM 153 H55 UNL 1 5.807 -1.822 -1.827 1.00 0.00 H HETATM 154 H56 UNL 1 8.320 -1.350 0.977 1.00 0.00 H HETATM 155 H57 UNL 1 7.883 -3.386 -0.903 1.00 0.00 H HETATM 156 H58 UNL 1 7.940 -2.729 -2.891 1.00 0.00 H HETATM 157 H59 UNL 1 10.074 -2.894 0.150 1.00 0.00 H HETATM 158 H60 UNL 1 10.145 -3.283 -1.604 1.00 0.00 H HETATM 159 H61 UNL 1 11.150 0.693 -0.221 1.00 0.00 H HETATM 160 H62 UNL 1 9.407 0.466 -0.290 1.00 0.00 H HETATM 161 H63 UNL 1 10.443 -0.480 0.862 1.00 0.00 H HETATM 162 H64 UNL 1 11.446 -2.054 -2.792 1.00 0.00 H HETATM 163 H65 UNL 1 11.834 0.375 -3.606 1.00 0.00 H HETATM 164 H66 UNL 1 11.983 0.943 -1.898 1.00 0.00 H HETATM 165 H67 UNL 1 13.847 -1.055 -3.256 1.00 0.00 H HETATM 166 H68 UNL 1 14.149 0.678 -2.950 1.00 0.00 H HETATM 167 H69 UNL 1 14.476 -2.372 -0.088 1.00 0.00 H HETATM 168 H70 UNL 1 12.965 -1.574 0.384 1.00 0.00 H HETATM 169 H71 UNL 1 13.130 -2.524 -1.208 1.00 0.00 H HETATM 170 H72 UNL 1 15.274 1.074 -1.169 1.00 0.00 H HETATM 171 H73 UNL 1 15.144 0.800 1.342 1.00 0.00 H HETATM 172 H74 UNL 1 15.041 -0.950 1.205 1.00 0.00 H HETATM 173 H75 UNL 1 17.360 1.004 0.705 1.00 0.00 H HETATM 174 H76 UNL 1 17.208 -0.273 1.906 1.00 0.00 H HETATM 175 H77 UNL 1 16.738 -2.851 -0.531 1.00 0.00 H HETATM 176 H78 UNL 1 17.092 -2.572 1.257 1.00 0.00 H HETATM 177 H79 UNL 1 18.354 -3.108 0.142 1.00 0.00 H HETATM 178 H80 UNL 1 17.489 0.398 -1.693 1.00 0.00 H HETATM 179 H81 UNL 1 17.327 -1.188 -3.473 1.00 0.00 H HETATM 180 H82 UNL 1 17.546 -2.591 -2.322 1.00 0.00 H HETATM 181 H83 UNL 1 19.586 -2.185 -1.182 1.00 0.00 H HETATM 182 H84 UNL 1 20.286 1.159 -0.353 1.00 0.00 H HETATM 183 H85 UNL 1 23.011 0.670 -1.619 1.00 0.00 H HETATM 184 H86 UNL 1 21.693 1.553 -2.418 1.00 0.00 H HETATM 185 H87 UNL 1 23.130 2.991 -1.411 1.00 0.00 H HETATM 186 H88 UNL 1 21.187 0.109 1.533 1.00 0.00 H HETATM 187 H89 UNL 1 23.151 0.879 1.916 1.00 0.00 H HETATM 188 H90 UNL 1 22.840 -1.649 1.423 1.00 0.00 H HETATM 189 H91 UNL 1 22.463 -2.151 -1.244 1.00 0.00 H HETATM 190 H92 UNL 1 21.238 -3.146 0.171 1.00 0.00 H HETATM 191 H93 UNL 1 20.417 -2.993 2.134 1.00 0.00 H HETATM 192 H94 UNL 1 3.446 1.533 3.297 1.00 0.00 H HETATM 193 H95 UNL 1 2.823 -0.352 2.615 1.00 0.00 H HETATM 194 H96 UNL 1 -2.005 3.936 0.837 1.00 0.00 H HETATM 195 H97 UNL 1 -0.782 5.373 1.840 1.00 0.00 H HETATM 196 H98 UNL 1 -1.375 3.054 3.711 1.00 0.00 H HETATM 197 H99 UNL 1 -3.769 4.095 2.627 1.00 0.00 H HETATM 198 HA0 UNL 1 -4.008 2.294 2.454 1.00 0.00 H HETATM 199 HA1 UNL 1 -3.884 1.725 4.406 1.00 0.00 H HETATM 200 HA2 UNL 1 -4.236 -2.492 -0.475 1.00 0.00 H HETATM 201 HA3 UNL 1 -3.850 -1.363 -2.267 1.00 0.00 H HETATM 202 HA4 UNL 1 -17.872 0.121 1.881 1.00 0.00 H HETATM 203 HA5 UNL 1 -19.662 0.150 -1.111 1.00 0.00 H HETATM 204 HA6 UNL 1 -21.894 1.235 -1.313 1.00 0.00 H HETATM 205 HA7 UNL 1 -21.817 1.832 0.359 1.00 0.00 H HETATM 206 HA8 UNL 1 -19.881 2.997 -0.237 1.00 0.00 H HETATM 207 HA9 UNL 1 -21.274 -1.353 -0.679 1.00 0.00 H HETATM 208 HB0 UNL 1 -22.057 0.095 1.694 1.00 0.00 H HETATM 209 HB1 UNL 1 -20.275 -1.150 2.223 1.00 0.00 H HETATM 210 HB2 UNL 1 -21.367 -3.004 0.596 1.00 0.00 H HETATM 211 HB3 UNL 1 -18.761 -1.669 -0.391 1.00 0.00 H HETATM 212 HB4 UNL 1 -18.525 -3.185 1.521 1.00 0.00 H CONECT 1 2 2 99 100 CONECT 2 3 101 CONECT 3 4 5 87 CONECT 4 102 103 104 CONECT 5 6 105 106 CONECT 6 7 107 108 CONECT 7 8 8 109 CONECT 8 9 10 CONECT 9 110 111 112 CONECT 10 11 113 114 CONECT 11 12 115 116 CONECT 12 13 13 117 CONECT 13 14 15 CONECT 14 118 119 120 CONECT 15 16 121 122 CONECT 16 17 123 124 CONECT 17 18 18 125 CONECT 18 19 20 CONECT 19 126 127 128 CONECT 20 21 129 130 CONECT 21 22 CONECT 22 23 85 131 CONECT 23 24 CONECT 24 25 26 132 CONECT 25 133 134 135 CONECT 26 27 28 136 CONECT 27 137 CONECT 28 29 85 138 CONECT 29 30 CONECT 30 31 83 139 CONECT 31 32 CONECT 32 33 79 140 CONECT 33 34 141 142 CONECT 34 35 CONECT 35 36 77 143 CONECT 36 37 CONECT 37 38 39 144 CONECT 38 145 146 147 CONECT 39 40 41 148 CONECT 40 149 CONECT 41 42 77 150 CONECT 42 43 CONECT 43 44 44 45 CONECT 45 46 47 47 CONECT 46 151 152 153 CONECT 47 48 154 CONECT 48 49 50 155 CONECT 49 156 CONECT 50 51 157 158 CONECT 51 52 53 53 CONECT 52 159 160 161 CONECT 53 54 162 CONECT 54 55 163 164 CONECT 55 56 165 166 CONECT 56 57 58 58 CONECT 57 167 168 169 CONECT 58 59 170 CONECT 59 60 171 172 CONECT 60 61 173 174 CONECT 61 62 63 65 CONECT 62 175 176 177 CONECT 63 64 64 178 CONECT 64 179 180 CONECT 65 66 CONECT 66 67 75 181 CONECT 67 68 CONECT 68 69 71 182 CONECT 69 70 183 184 CONECT 70 185 CONECT 71 72 73 186 CONECT 72 187 CONECT 73 74 75 188 CONECT 74 189 CONECT 75 76 190 CONECT 76 191 CONECT 77 78 192 CONECT 78 193 CONECT 79 80 81 194 CONECT 80 195 CONECT 81 82 83 196 CONECT 82 197 CONECT 83 84 198 CONECT 84 199 CONECT 85 86 200 CONECT 86 201 CONECT 87 88 CONECT 88 89 97 202 CONECT 89 90 CONECT 90 91 93 203 CONECT 91 92 204 205 CONECT 92 206 CONECT 93 94 95 207 CONECT 94 208 CONECT 95 96 97 209 CONECT 96 210 CONECT 97 98 211 CONECT 98 212 END SMILES for HMDB0039474 (Capsianoside H)CC1OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C1O INCHI for HMDB0039474 (Capsianoside H)InChI=1S/C70H114O28/c1-13-69(11,97-67-57(83)53(79)50(76)45(32-71)92-67)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)62(49(75)43(10)90-64)96-66-56(82)55(81)52(78)47(94-66)35-89-65-59(85)61(48(74)42(9)91-65)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-68-58(84)54(80)51(77)46(33-72)93-68/h13-14,20,24-27,31,42-62,64-68,71-86H,1-2,15-19,21-23,28-30,32-35H2,3-12H3/b36-20+,37-26+,38-27+,39-24+,40-25-,41-31+ 3D Structure for HMDB0039474 (Capsianoside H) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H114O28 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1403.6374 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1402.749663064 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H114O28/c1-13-69(11,97-67-57(83)53(79)50(76)45(32-71)92-67)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)62(49(75)43(10)90-64)96-66-56(82)55(81)52(78)47(94-66)35-89-65-59(85)61(48(74)42(9)91-65)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-68-58(84)54(80)51(77)46(33-72)93-68/h13-14,20,24-27,31,42-62,64-68,71-86H,1-2,15-19,21-23,28-30,32-35H2,3-12H3/b36-20+,37-26+,38-27+,39-24+,40-25-,41-31+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CTMGCBZTYRLGIU-CLLGTIJNSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Diterpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS 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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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB019078 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752657 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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