Showing metabocard for Capsianoside G (HMDB0039342)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:45:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039342 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianoside G | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianoside G 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 G. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039342 (Capsianoside G)
Mrv0541 05061311012D
98102 0 0 0 0 999 V2000
10.5256 -9.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1940 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8756 -11.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8440 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7006 -9.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0190 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 2 0 0 0 0
14 2 2 0 0 0 0
20 15 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 16 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
36 3 1 0 0 0 0
36 20 2 0 0 0 0
36 23 1 0 0 0 0
37 4 1 0 0 0 0
37 21 1 0 0 0 0
37 26 2 0 0 0 0
38 5 1 0 0 0 0
38 22 1 0 0 0 0
38 27 2 0 0 0 0
39 6 1 0 0 0 0
39 24 2 0 0 0 0
39 30 1 0 0 0 0
40 7 1 0 0 0 0
40 25 2 0 0 0 0
40 34 1 0 0 0 0
41 8 1 0 0 0 0
41 31 2 0 0 0 0
42 9 1 0 0 0 0
43 10 1 0 0 0 0
44 30 1 0 0 0 0
44 31 1 0 0 0 0
45 32 1 0 0 0 0
46 33 1 0 0 0 0
47 35 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 45 1 0 0 0 0
51 46 1 0 0 0 0
52 47 1 0 0 0 0
53 50 1 0 0 0 0
54 51 1 0 0 0 0
55 52 1 0 0 0 0
56 48 1 0 0 0 0
57 55 1 0 0 0 0
58 53 1 0 0 0 0
59 54 1 0 0 0 0
61 49 1 0 0 0 0
61 60 1 0 0 0 0
62 56 1 0 0 0 0
63 41 1 0 0 0 0
64 60 1 0 0 0 0
65 57 1 0 0 0 0
66 58 1 0 0 0 0
67 59 1 0 0 0 0
68 62 1 0 0 0 0
69 11 1 0 0 0 0
69 13 1 0 0 0 0
69 28 1 0 0 0 0
70 12 1 0 0 0 0
70 14 1 0 0 0 0
70 29 1 0 0 0 0
71 32 1 0 0 0 0
72 33 1 0 0 0 0
73 44 1 0 0 0 0
74 48 1 0 0 0 0
75 49 1 0 0 0 0
76 50 1 0 0 0 0
77 51 1 0 0 0 0
78 52 1 0 0 0 0
79 53 1 0 0 0 0
80 54 1 0 0 0 0
81 55 1 0 0 0 0
82 56 1 0 0 0 0
83 57 1 0 0 0 0
84 58 1 0 0 0 0
85 59 1 0 0 0 0
86 60 1 0 0 0 0
87 63 2 0 0 0 0
88 34 1 0 0 0 0
88 64 1 0 0 0 0
89 35 1 0 0 0 0
89 68 1 0 0 0 0
90 43 1 0 0 0 0
90 64 1 0 0 0 0
91 42 1 0 0 0 0
91 68 1 0 0 0 0
92 45 1 0 0 0 0
92 66 1 0 0 0 0
93 46 1 0 0 0 0
93 67 1 0 0 0 0
94 47 1 0 0 0 0
94 65 1 0 0 0 0
95 62 1 0 0 0 0
95 63 1 0 0 0 0
96 61 1 0 0 0 0
96 65 1 0 0 0 0
97 66 1 0 0 0 0
97 69 1 0 0 0 0
98 67 1 0 0 0 0
98 70 1 0 0 0 0
M END
3D MOL for HMDB0039342 (Capsianoside G)HMDB0039342
RDKit 3D
Capsianoside G
212216 0 0 0 0 0 0 0 0999 V2000
-16.5158 0.6087 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2127 0.1495 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2139 -0.3531 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4942 -0.7386 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6033 -1.4483 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1316 -2.6575 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0896 -2.4895 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8586 -3.0073 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4899 -3.7744 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8992 -2.8363 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6748 -2.0387 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9281 -2.6706 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7329 -2.0381 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3169 -0.6770 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0009 -2.5946 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 -1.8069 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0058 -0.4129 -2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5770 0.5927 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8383 1.9846 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9725 0.3477 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 0.8200 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 0.5704 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 1.7434 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 2.3988 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 3.5524 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 1.4128 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 2.0030 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 0.2950 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 -0.4465 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -0.6664 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 0.0760 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 -0.3132 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 -0.4448 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 -0.7207 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.9280 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -0.3465 2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 -0.6671 3.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 -2.0729 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 0.2622 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0546 0.9530 3.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 1.2488 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 1.9881 2.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 0.5998 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 0.2412 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 0.3470 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 0.8937 -2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2478 -0.1932 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6214 -0.0292 -3.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9868 -0.7531 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 -1.3938 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2255 -1.0045 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 -2.8551 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1627 -3.7992 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8619 -5.2876 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4864 -3.5292 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4804 -4.5965 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7600 -4.2000 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4391 -3.1006 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7010 -3.2610 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7582 -1.9884 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4359 -0.9178 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8636 -0.8650 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7280 0.1508 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8118 -0.1661 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0997 0.0802 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7661 -1.0462 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1576 1.3934 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7966 2.4602 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2925 3.2879 -1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2244 4.1511 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9382 4.8900 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5765 3.9496 -2.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5230 5.0831 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4369 6.3713 -0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1555 4.6788 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9801 5.1223 1.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8196 3.2472 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6125 2.7009 1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 -1.6369 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -2.0909 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -2.6542 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -3.8751 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 -2.1194 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -2.4798 3.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 -0.4942 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.4440 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5367 0.6497 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.0380 1.8046 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0962 2.8120 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3939 4.0385 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2707 5.1489 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5416 6.3943 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.8147 4.0884 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1305 5.4612 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.8021 3.5324 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0429 3.4174 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.3127 2.1938 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9877 2.2194 -2.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7136 0.9529 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5100 0.6579 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1632 0.1432 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2110 -1.2220 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0115 0.1178 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3823 -1.4963 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3474 -1.7696 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7379 -0.9950 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0069 -3.2692 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7724 -3.3678 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3111 -1.9583 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2212 -4.5791 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3259 -3.1469 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5584 -4.3403 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6156 -3.8735 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4256 -2.3114 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9938 -2.1417 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8939 -0.9626 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5130 -3.6489 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4145 -0.7091 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8647 0.0368 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2995 -0.2552 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6886 -2.5623 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7213 -3.6635 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0160 -1.9023 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3301 -2.3500 -3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5395 -0.1807 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 1.9979 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9481 2.7017 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0194 2.3541 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 -0.6444 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5400 1.0562 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 0.1390 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4536 2.7582 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 3.7758 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 3.2373 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 4.4668 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 0.9356 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 1.4447 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 0.6413 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -0.2390 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 0.4230 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 0.5545 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -1.1431 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 -1.0737 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -0.4409 4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 -2.7690 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -2.4708 4.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -2.1569 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 -0.2855 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7498 1.6285 3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 1.9553 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9855 1.6951 3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 1.0511 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4098 -0.6963 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8587 1.0700 -3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6749 -0.1854 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5764 -0.7890 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7386 -0.9802 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9198 -0.3758 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3625 -2.9769 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3914 -3.1701 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5056 -5.8309 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 -5.4779 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0959 -5.5652 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7759 -2.5155 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6463 -5.0561 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1032 -5.4843 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5499 -3.9026 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4589 -5.0909 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7590 -3.1635 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2955 -4.2337 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0979 -2.4999 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5927 -1.7735 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3539 -1.1090 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 0.0356 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7993 -0.6035 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3321 -1.8686 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6346 0.4262 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1417 -1.2410 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8843 0.0415 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5119 1.0172 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2962 -1.9370 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7608 -1.0779 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6804 2.1610 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9888 3.5554 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2716 5.4876 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7590 5.5383 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8629 3.6411 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1831 5.2116 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3628 6.6803 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4161 5.2436 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2361 4.3602 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8185 3.1349 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6247 2.4904 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -1.5173 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 -1.8273 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -2.8748 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -4.6622 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 -2.6837 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.7376 3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 -0.9640 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 -0.9912 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1597 1.8838 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7072 4.2910 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3068 5.0328 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1171 4.9393 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2475 6.9053 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8450 3.6672 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6819 5.6366 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9473 4.2115 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8184 3.1215 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1205 1.4715 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6342 1.3256 -2.6853 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
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 2 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 2 3
63 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 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
43 35 1 0
77 68 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
42151 1 0
43152 1 0
48153 1 0
48154 1 0
48155 1 0
49156 1 0
50157 1 0
51158 1 0
52159 1 0
52160 1 0
54161 1 0
54162 1 0
54163 1 0
55164 1 0
56165 1 0
56166 1 0
57167 1 0
57168 1 0
59169 1 0
59170 1 0
59171 1 0
60172 1 0
61173 1 0
61174 1 0
62175 1 0
62176 1 0
64177 1 0
64178 1 0
64179 1 0
65180 1 0
66181 1 0
66182 1 0
68183 1 0
70184 1 0
71185 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 HMDB0039342 (Capsianoside G)
Mrv0541 05061311012D
98102 0 0 0 0 999 V2000
10.5256 -9.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1940 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8756 -11.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8440 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7006 -9.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0190 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1 2 0 0 0 0
14 2 2 0 0 0 0
20 15 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 16 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
36 3 1 0 0 0 0
36 20 2 0 0 0 0
36 23 1 0 0 0 0
37 4 1 0 0 0 0
37 21 1 0 0 0 0
37 26 2 0 0 0 0
38 5 1 0 0 0 0
38 22 1 0 0 0 0
38 27 2 0 0 0 0
39 6 1 0 0 0 0
39 24 2 0 0 0 0
39 30 1 0 0 0 0
40 7 1 0 0 0 0
40 25 2 0 0 0 0
40 34 1 0 0 0 0
41 8 1 0 0 0 0
41 31 2 0 0 0 0
42 9 1 0 0 0 0
43 10 1 0 0 0 0
44 30 1 0 0 0 0
44 31 1 0 0 0 0
45 32 1 0 0 0 0
46 33 1 0 0 0 0
47 35 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 45 1 0 0 0 0
51 46 1 0 0 0 0
52 47 1 0 0 0 0
53 50 1 0 0 0 0
54 51 1 0 0 0 0
55 52 1 0 0 0 0
56 48 1 0 0 0 0
57 55 1 0 0 0 0
58 53 1 0 0 0 0
59 54 1 0 0 0 0
61 49 1 0 0 0 0
61 60 1 0 0 0 0
62 56 1 0 0 0 0
63 41 1 0 0 0 0
64 60 1 0 0 0 0
65 57 1 0 0 0 0
66 58 1 0 0 0 0
67 59 1 0 0 0 0
68 62 1 0 0 0 0
69 11 1 0 0 0 0
69 13 1 0 0 0 0
69 28 1 0 0 0 0
70 12 1 0 0 0 0
70 14 1 0 0 0 0
70 29 1 0 0 0 0
71 32 1 0 0 0 0
72 33 1 0 0 0 0
73 44 1 0 0 0 0
74 48 1 0 0 0 0
75 49 1 0 0 0 0
76 50 1 0 0 0 0
77 51 1 0 0 0 0
78 52 1 0 0 0 0
79 53 1 0 0 0 0
80 54 1 0 0 0 0
81 55 1 0 0 0 0
82 56 1 0 0 0 0
83 57 1 0 0 0 0
84 58 1 0 0 0 0
85 59 1 0 0 0 0
86 60 1 0 0 0 0
87 63 2 0 0 0 0
88 34 1 0 0 0 0
88 64 1 0 0 0 0
89 35 1 0 0 0 0
89 68 1 0 0 0 0
90 43 1 0 0 0 0
90 64 1 0 0 0 0
91 42 1 0 0 0 0
91 68 1 0 0 0 0
92 45 1 0 0 0 0
92 66 1 0 0 0 0
93 46 1 0 0 0 0
93 67 1 0 0 0 0
94 47 1 0 0 0 0
94 65 1 0 0 0 0
95 62 1 0 0 0 0
95 63 1 0 0 0 0
96 61 1 0 0 0 0
96 65 1 0 0 0 0
97 66 1 0 0 0 0
97 69 1 0 0 0 0
98 67 1 0 0 0 0
98 70 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039342
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C70H114O28/c1-13-69(11,97-66-58(84)53(79)50(76)45(32-71)92-66)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)61(49(75)43(10)90-64)96-65-57(83)55(81)52(78)47(94-65)35-89-68-62(56(82)48(74)42(9)91-68)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-67-59(85)54(80)51(77)46(33-72)93-67/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>
ZFVCQAZTCYDXDU-CLLGTIJNSA-N
> <FORMULA>
C70H114O28
> <MOLECULAR_WEIGHT>
1403.6374
> <EXACT_MASS>
1402.749663064
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
151.29547479724977
> <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)-4,5-dihydroxy-6-methyloxan-3-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>
2.33
> <JCHEM_LOGP>
2.751398543666666
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.081066478577776
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67202507403673
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761973063
> <JCHEM_POLAR_SURFACE_AREA>
442.2800000000002
> <JCHEM_REFRACTIVITY>
356.1178999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.47e-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)-4,5-dihydroxy-6-methyloxan-3-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 HMDB0039342 (Capsianoside G)HMDB0039342
RDKit 3D
Capsianoside G
212216 0 0 0 0 0 0 0 0999 V2000
-16.5158 0.6087 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2127 0.1495 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2139 -0.3531 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4942 -0.7386 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6033 -1.4483 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1316 -2.6575 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0896 -2.4895 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8586 -3.0073 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4899 -3.7744 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8992 -2.8363 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6748 -2.0387 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9281 -2.6706 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7329 -2.0381 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3169 -0.6770 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0009 -2.5946 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 -1.8069 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0058 -0.4129 -2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5770 0.5927 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8383 1.9846 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9725 0.3477 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 0.8200 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 0.5704 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5834 1.7434 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 2.3988 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 3.5524 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 1.4128 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 2.0030 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 0.2950 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 -0.4465 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 -0.6664 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 0.0760 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 -0.3132 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 -0.4448 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 -0.7207 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.9280 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -0.3465 2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 -0.6671 3.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 -2.0729 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 0.2622 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0546 0.9530 3.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 1.2488 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 1.9881 2.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 0.5998 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6118 0.2412 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 0.3470 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 0.8937 -2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2478 -0.1932 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6214 -0.0292 -3.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9868 -0.7531 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 -1.3938 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2255 -1.0045 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0811 -2.8551 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1627 -3.7992 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8619 -5.2876 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4864 -3.5292 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4804 -4.5965 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7600 -4.2000 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4391 -3.1006 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7010 -3.2610 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7582 -1.9884 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4359 -0.9178 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8636 -0.8650 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7280 0.1508 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8118 -0.1661 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0997 0.0802 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7661 -1.0462 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1576 1.3934 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7966 2.4602 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2925 3.2879 -1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2244 4.1511 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9382 4.8900 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5765 3.9496 -2.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5230 5.0831 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4369 6.3713 -0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1555 4.6788 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9801 5.1223 1.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8196 3.2472 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6125 2.7009 1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 -1.6369 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -2.0909 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -2.6542 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -3.8751 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5237 -2.1194 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -2.4798 3.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 -0.4942 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.4440 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5367 0.6497 -0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.0380 1.8046 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0962 2.8120 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3939 4.0385 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2707 5.1489 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5416 6.3943 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.8147 4.0884 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1305 5.4612 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.8021 3.5324 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0429 3.4174 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.3127 2.1938 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9877 2.2194 -2.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7136 0.9529 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5100 0.6579 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1632 0.1432 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2110 -1.2220 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0115 0.1178 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3823 -1.4963 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3474 -1.7696 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7379 -0.9950 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0069 -3.2692 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7724 -3.3678 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3111 -1.9583 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2212 -4.5791 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3259 -3.1469 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5584 -4.3403 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6156 -3.8735 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4256 -2.3114 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9938 -2.1417 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8939 -0.9626 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5130 -3.6489 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4145 -0.7091 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8647 0.0368 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2995 -0.2552 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6886 -2.5623 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7213 -3.6635 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0160 -1.9023 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3301 -2.3500 -3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5395 -0.1807 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 1.9979 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9481 2.7017 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0194 2.3541 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 -0.6444 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5400 1.0562 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 0.1390 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4536 2.7582 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 3.7758 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 3.2373 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 4.4668 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 0.9356 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 1.4447 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 0.6413 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -0.2390 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 0.4230 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 0.5545 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -1.1431 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 -1.0737 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -0.4409 4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 -2.7690 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -2.4708 4.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -2.1569 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 -0.2855 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7498 1.6285 3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 1.9553 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9855 1.6951 3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 1.0511 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4098 -0.6963 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8587 1.0700 -3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6749 -0.1854 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5764 -0.7890 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7386 -0.9802 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9198 -0.3758 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3625 -2.9769 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3914 -3.1701 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5056 -5.8309 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 -5.4779 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0959 -5.5652 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7759 -2.5155 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6463 -5.0561 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1032 -5.4843 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5499 -3.9026 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4589 -5.0909 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7590 -3.1635 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2955 -4.2337 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0979 -2.4999 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5927 -1.7735 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3539 -1.1090 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 0.0356 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7993 -0.6035 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3321 -1.8686 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6346 0.4262 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1417 -1.2410 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8843 0.0415 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5119 1.0172 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2962 -1.9370 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7608 -1.0779 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6804 2.1610 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9888 3.5554 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2716 5.4876 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7590 5.5383 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8629 3.6411 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1831 5.2116 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3628 6.6803 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4161 5.2436 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2361 4.3602 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8185 3.1349 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6247 2.4904 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -1.5173 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 -1.8273 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -2.8748 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -4.6622 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 -2.6837 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -2.7376 3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 -0.9640 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 -0.9912 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1597 1.8838 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7072 4.2910 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3068 5.0328 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1171 4.9393 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2475 6.9053 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8450 3.6672 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6819 5.6366 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9473 4.2115 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8184 3.1215 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1205 1.4715 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6342 1.3256 -2.6853 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
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 2 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 2 3
63 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 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
43 35 1 0
77 68 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
42151 1 0
43152 1 0
48153 1 0
48154 1 0
48155 1 0
49156 1 0
50157 1 0
51158 1 0
52159 1 0
52160 1 0
54161 1 0
54162 1 0
54163 1 0
55164 1 0
56165 1 0
56166 1 0
57167 1 0
57168 1 0
59169 1 0
59170 1 0
59171 1 0
60172 1 0
61173 1 0
61174 1 0
62175 1 0
62176 1 0
64177 1 0
64178 1 0
64179 1 0
65180 1 0
66181 1 0
66182 1 0
68183 1 0
70184 1 0
71185 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
PDB for HMDB0039342 (Capsianoside G)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 19.648 -17.916 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -19.029 -13.654 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.568 -20.584 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -22.109 -10.986 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.108 -17.916 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -20.569 -13.654 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -20.005 -10.010 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.671 -6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.671 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.004 -24.640 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -25.340 -17.710 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.671 -14.630 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 17.338 -23.870 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -24.006 -16.940 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.672 -24.640 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -22.673 -17.710 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.005 -23.870 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.005 -22.330 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -21.339 -15.400 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 18.672 -21.560 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 16.004 -26.180 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -25.340 -19.250 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 18.672 -26.180 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -22.673 -19.250 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 21.339 -24.640 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -20.005 -17.710 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 21.339 -21.560 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -20.005 -14.630 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 17.338 -22.330 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -24.006 -15.400 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 18.672 -20.020 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -22.673 -13.090 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 36 CONECT 4 37 CONECT 5 38 CONECT 6 39 CONECT 7 40 CONECT 8 41 CONECT 9 42 CONECT 10 43 CONECT 11 69 CONECT 12 70 CONECT 13 1 69 CONECT 14 2 70 CONECT 15 20 21 CONECT 16 22 24 CONECT 17 23 25 CONECT 18 26 28 CONECT 19 27 29 CONECT 20 15 36 CONECT 21 15 37 CONECT 22 16 38 CONECT 23 17 36 CONECT 24 16 39 CONECT 25 17 40 CONECT 26 18 37 CONECT 27 19 38 CONECT 28 18 69 CONECT 29 19 70 CONECT 30 39 44 CONECT 31 41 44 CONECT 32 45 71 CONECT 33 46 72 CONECT 34 40 88 CONECT 35 47 89 CONECT 36 3 20 23 CONECT 37 4 21 26 CONECT 38 5 22 27 CONECT 39 6 24 30 CONECT 40 7 25 34 CONECT 41 8 31 63 CONECT 42 9 48 91 CONECT 43 10 49 90 CONECT 44 30 31 73 CONECT 45 32 50 92 CONECT 46 33 51 93 CONECT 47 35 52 94 CONECT 48 42 56 74 CONECT 49 43 61 75 CONECT 50 45 53 76 CONECT 51 46 54 77 CONECT 52 47 55 78 CONECT 53 50 58 79 CONECT 54 51 59 80 CONECT 55 52 57 81 CONECT 56 48 62 82 CONECT 57 55 65 83 CONECT 58 53 66 84 CONECT 59 54 67 85 CONECT 60 61 64 86 CONECT 61 49 60 96 CONECT 62 56 68 95 CONECT 63 41 87 95 CONECT 64 60 88 90 CONECT 65 57 94 96 CONECT 66 58 92 97 CONECT 67 59 93 98 CONECT 68 62 89 91 CONECT 69 11 13 28 97 CONECT 70 12 14 29 98 CONECT 71 32 CONECT 72 33 CONECT 73 44 CONECT 74 48 CONECT 75 49 CONECT 76 50 CONECT 77 51 CONECT 78 52 CONECT 79 53 CONECT 80 54 CONECT 81 55 CONECT 82 56 CONECT 83 57 CONECT 84 58 CONECT 85 59 CONECT 86 60 CONECT 87 63 CONECT 88 34 64 CONECT 89 35 68 CONECT 90 43 64 CONECT 91 42 68 CONECT 92 45 66 CONECT 93 46 67 CONECT 94 47 65 CONECT 95 62 63 CONECT 96 61 65 CONECT 97 66 69 CONECT 98 67 70 MASTER 0 0 0 0 0 0 0 0 98 0 204 0 END 3D PDB for HMDB0039342 (Capsianoside G)COMPND HMDB0039342 HETATM 1 C1 UNL 1 -16.516 0.609 2.301 1.00 0.00 C HETATM 2 C2 UNL 1 -16.213 0.150 1.089 1.00 0.00 C HETATM 3 C3 UNL 1 -17.214 -0.353 0.113 1.00 0.00 C HETATM 4 C4 UNL 1 -18.494 -0.739 0.779 1.00 0.00 C HETATM 5 C5 UNL 1 -16.603 -1.448 -0.694 1.00 0.00 C HETATM 6 C6 UNL 1 -16.132 -2.658 0.000 1.00 0.00 C HETATM 7 C7 UNL 1 -15.090 -2.489 1.033 1.00 0.00 C HETATM 8 C8 UNL 1 -13.859 -3.007 0.880 1.00 0.00 C HETATM 9 C9 UNL 1 -13.490 -3.774 -0.349 1.00 0.00 C HETATM 10 C10 UNL 1 -12.899 -2.836 2.006 1.00 0.00 C HETATM 11 C11 UNL 1 -11.675 -2.039 1.667 1.00 0.00 C HETATM 12 C12 UNL 1 -10.928 -2.671 0.561 1.00 0.00 C HETATM 13 C13 UNL 1 -10.733 -2.038 -0.604 1.00 0.00 C HETATM 14 C14 UNL 1 -11.317 -0.677 -0.700 1.00 0.00 C HETATM 15 C15 UNL 1 -10.001 -2.595 -1.761 1.00 0.00 C HETATM 16 C16 UNL 1 -8.779 -1.807 -2.142 1.00 0.00 C HETATM 17 C17 UNL 1 -9.006 -0.413 -2.504 1.00 0.00 C HETATM 18 C18 UNL 1 -8.577 0.593 -1.725 1.00 0.00 C HETATM 19 C19 UNL 1 -8.838 1.985 -2.181 1.00 0.00 C HETATM 20 C20 UNL 1 -7.973 0.348 -0.413 1.00 0.00 C HETATM 21 O1 UNL 1 -6.676 0.820 -0.380 1.00 0.00 O HETATM 22 C21 UNL 1 -6.083 0.570 0.871 1.00 0.00 C HETATM 23 O2 UNL 1 -5.583 1.743 1.352 1.00 0.00 O HETATM 24 C22 UNL 1 -4.840 2.399 0.372 1.00 0.00 C HETATM 25 C23 UNL 1 -4.028 3.552 0.913 1.00 0.00 C HETATM 26 C24 UNL 1 -3.825 1.413 -0.192 1.00 0.00 C HETATM 27 O3 UNL 1 -2.657 2.003 -0.577 1.00 0.00 O HETATM 28 C25 UNL 1 -3.682 0.295 0.810 1.00 0.00 C HETATM 29 O4 UNL 1 -2.566 -0.446 0.514 1.00 0.00 O HETATM 30 C26 UNL 1 -1.772 -0.666 1.664 1.00 0.00 C HETATM 31 O5 UNL 1 -0.600 0.076 1.596 1.00 0.00 O HETATM 32 C27 UNL 1 0.310 -0.313 0.654 1.00 0.00 C HETATM 33 C28 UNL 1 1.647 -0.445 1.397 1.00 0.00 C HETATM 34 O6 UNL 1 2.678 -0.721 0.581 1.00 0.00 O HETATM 35 C29 UNL 1 3.854 -0.928 1.035 1.00 0.00 C HETATM 36 O7 UNL 1 3.341 -0.346 2.519 1.00 0.00 O HETATM 37 C30 UNL 1 4.454 -0.667 3.294 1.00 0.00 C HETATM 38 C31 UNL 1 4.930 -2.073 3.185 1.00 0.00 C HETATM 39 C32 UNL 1 5.597 0.262 2.824 1.00 0.00 C HETATM 40 O8 UNL 1 6.055 0.953 3.924 1.00 0.00 O HETATM 41 C33 UNL 1 4.969 1.249 1.836 1.00 0.00 C HETATM 42 O9 UNL 1 4.030 1.988 2.505 1.00 0.00 O HETATM 43 C34 UNL 1 4.532 0.600 0.579 1.00 0.00 C HETATM 44 O10 UNL 1 5.612 0.241 -0.180 1.00 0.00 O HETATM 45 C35 UNL 1 5.938 0.347 -1.484 1.00 0.00 C HETATM 46 O11 UNL 1 5.125 0.894 -2.266 1.00 0.00 O HETATM 47 C36 UNL 1 7.248 -0.193 -1.943 1.00 0.00 C HETATM 48 C37 UNL 1 7.621 -0.029 -3.344 1.00 0.00 C HETATM 49 C38 UNL 1 7.987 -0.753 -1.079 1.00 0.00 C HETATM 50 C39 UNL 1 9.339 -1.394 -1.207 1.00 0.00 C HETATM 51 O12 UNL 1 10.226 -1.004 -0.248 1.00 0.00 O HETATM 52 C40 UNL 1 9.081 -2.855 -1.338 1.00 0.00 C HETATM 53 C41 UNL 1 10.163 -3.799 -1.377 1.00 0.00 C HETATM 54 C42 UNL 1 9.862 -5.288 -1.563 1.00 0.00 C HETATM 55 C43 UNL 1 11.486 -3.529 -1.239 1.00 0.00 C HETATM 56 C44 UNL 1 12.480 -4.597 -1.303 1.00 0.00 C HETATM 57 C45 UNL 1 13.760 -4.200 -1.962 1.00 0.00 C HETATM 58 C46 UNL 1 14.439 -3.101 -1.223 1.00 0.00 C HETATM 59 C47 UNL 1 14.701 -3.261 0.231 1.00 0.00 C HETATM 60 C48 UNL 1 14.758 -1.988 -1.856 1.00 0.00 C HETATM 61 C49 UNL 1 15.436 -0.918 -1.037 1.00 0.00 C HETATM 62 C50 UNL 1 16.864 -0.865 -1.574 1.00 0.00 C HETATM 63 C51 UNL 1 17.728 0.151 -0.844 1.00 0.00 C HETATM 64 C52 UNL 1 17.812 -0.166 0.619 1.00 0.00 C HETATM 65 C53 UNL 1 19.100 0.080 -1.425 1.00 0.00 C HETATM 66 C54 UNL 1 19.766 -1.046 -1.451 1.00 0.00 C HETATM 67 O13 UNL 1 17.158 1.393 -1.041 1.00 0.00 O HETATM 68 C55 UNL 1 17.797 2.460 -0.470 1.00 0.00 C HETATM 69 O14 UNL 1 18.293 3.288 -1.516 1.00 0.00 O HETATM 70 C56 UNL 1 19.224 4.151 -0.920 1.00 0.00 C HETATM 71 C57 UNL 1 19.938 4.890 -2.022 1.00 0.00 C HETATM 72 O15 UNL 1 20.576 3.950 -2.883 1.00 0.00 O HETATM 73 C58 UNL 1 18.523 5.083 0.008 1.00 0.00 C HETATM 74 O16 UNL 1 18.437 6.371 -0.584 1.00 0.00 O HETATM 75 C59 UNL 1 17.155 4.679 0.430 1.00 0.00 C HETATM 76 O17 UNL 1 16.980 5.122 1.756 1.00 0.00 O HETATM 77 C60 UNL 1 16.820 3.247 0.332 1.00 0.00 C HETATM 78 O18 UNL 1 16.613 2.701 1.623 1.00 0.00 O HETATM 79 C61 UNL 1 -0.035 -1.637 0.008 1.00 0.00 C HETATM 80 O19 UNL 1 1.114 -2.091 -0.638 1.00 0.00 O HETATM 81 C62 UNL 1 -0.374 -2.654 1.071 1.00 0.00 C HETATM 82 O20 UNL 1 -0.733 -3.875 0.446 1.00 0.00 O HETATM 83 C63 UNL 1 -1.524 -2.119 1.900 1.00 0.00 C HETATM 84 O21 UNL 1 -1.338 -2.480 3.210 1.00 0.00 O HETATM 85 C64 UNL 1 -4.979 -0.494 0.702 1.00 0.00 C HETATM 86 O22 UNL 1 -5.125 -1.444 1.680 1.00 0.00 O HETATM 87 O23 UNL 1 -17.537 0.650 -0.833 1.00 0.00 O HETATM 88 C65 UNL 1 -18.038 1.805 -0.313 1.00 0.00 C HETATM 89 O24 UNL 1 -17.096 2.812 -0.680 1.00 0.00 O HETATM 90 C66 UNL 1 -17.394 4.038 -0.155 1.00 0.00 C HETATM 91 C67 UNL 1 -17.271 5.149 -1.203 1.00 0.00 C HETATM 92 O25 UNL 1 -17.542 6.394 -0.695 1.00 0.00 O HETATM 93 C68 UNL 1 -18.815 4.088 0.401 1.00 0.00 C HETATM 94 O26 UNL 1 -19.131 5.461 0.539 1.00 0.00 O HETATM 95 C69 UNL 1 -19.802 3.532 -0.569 1.00 0.00 C HETATM 96 O27 UNL 1 -21.043 3.417 0.078 1.00 0.00 O HETATM 97 C70 UNL 1 -19.313 2.194 -1.067 1.00 0.00 C HETATM 98 O28 UNL 1 -18.988 2.219 -2.432 1.00 0.00 O HETATM 99 H1 UNL 1 -15.714 0.953 2.935 1.00 0.00 H HETATM 100 H2 UNL 1 -17.510 0.658 2.714 1.00 0.00 H HETATM 101 H3 UNL 1 -15.163 0.143 0.779 1.00 0.00 H HETATM 102 H4 UNL 1 -19.211 -1.222 0.053 1.00 0.00 H HETATM 103 H5 UNL 1 -19.012 0.118 1.247 1.00 0.00 H HETATM 104 H6 UNL 1 -18.382 -1.496 1.578 1.00 0.00 H HETATM 105 H7 UNL 1 -17.347 -1.770 -1.471 1.00 0.00 H HETATM 106 H8 UNL 1 -15.738 -0.995 -1.250 1.00 0.00 H HETATM 107 H9 UNL 1 -17.007 -3.269 0.425 1.00 0.00 H HETATM 108 H10 UNL 1 -15.772 -3.368 -0.811 1.00 0.00 H HETATM 109 H11 UNL 1 -15.311 -1.958 1.943 1.00 0.00 H HETATM 110 H12 UNL 1 -14.221 -4.579 -0.603 1.00 0.00 H HETATM 111 H13 UNL 1 -13.326 -3.147 -1.234 1.00 0.00 H HETATM 112 H14 UNL 1 -12.558 -4.340 -0.103 1.00 0.00 H HETATM 113 H15 UNL 1 -12.616 -3.874 2.355 1.00 0.00 H HETATM 114 H16 UNL 1 -13.426 -2.311 2.862 1.00 0.00 H HETATM 115 H17 UNL 1 -10.994 -2.142 2.567 1.00 0.00 H HETATM 116 H18 UNL 1 -11.894 -0.963 1.478 1.00 0.00 H HETATM 117 H19 UNL 1 -10.513 -3.649 0.670 1.00 0.00 H HETATM 118 H20 UNL 1 -12.414 -0.709 -0.446 1.00 0.00 H HETATM 119 H21 UNL 1 -10.865 0.037 0.016 1.00 0.00 H HETATM 120 H22 UNL 1 -11.300 -0.255 -1.722 1.00 0.00 H HETATM 121 H23 UNL 1 -10.689 -2.562 -2.641 1.00 0.00 H HETATM 122 H24 UNL 1 -9.721 -3.664 -1.601 1.00 0.00 H HETATM 123 H25 UNL 1 -8.016 -1.902 -1.378 1.00 0.00 H HETATM 124 H26 UNL 1 -8.330 -2.350 -3.043 1.00 0.00 H HETATM 125 H27 UNL 1 -9.539 -0.181 -3.435 1.00 0.00 H HETATM 126 H28 UNL 1 -9.821 1.998 -2.724 1.00 0.00 H HETATM 127 H29 UNL 1 -8.948 2.702 -1.336 1.00 0.00 H HETATM 128 H30 UNL 1 -8.019 2.354 -2.858 1.00 0.00 H HETATM 129 H31 UNL 1 -8.127 -0.644 0.025 1.00 0.00 H HETATM 130 H32 UNL 1 -8.540 1.056 0.310 1.00 0.00 H HETATM 131 H33 UNL 1 -6.875 0.139 1.554 1.00 0.00 H HETATM 132 H34 UNL 1 -5.454 2.758 -0.461 1.00 0.00 H HETATM 133 H35 UNL 1 -3.264 3.776 0.114 1.00 0.00 H HETATM 134 H36 UNL 1 -3.472 3.237 1.808 1.00 0.00 H HETATM 135 H37 UNL 1 -4.615 4.467 1.052 1.00 0.00 H HETATM 136 H38 UNL 1 -4.269 0.936 -1.123 1.00 0.00 H HETATM 137 H39 UNL 1 -1.873 1.445 -0.362 1.00 0.00 H HETATM 138 H40 UNL 1 -3.675 0.641 1.886 1.00 0.00 H HETATM 139 H41 UNL 1 -2.339 -0.239 2.509 1.00 0.00 H HETATM 140 H42 UNL 1 0.470 0.423 -0.147 1.00 0.00 H HETATM 141 H43 UNL 1 1.783 0.554 1.873 1.00 0.00 H HETATM 142 H44 UNL 1 1.524 -1.143 2.259 1.00 0.00 H HETATM 143 H45 UNL 1 4.715 -1.074 1.528 1.00 0.00 H HETATM 144 H46 UNL 1 4.186 -0.441 4.338 1.00 0.00 H HETATM 145 H47 UNL 1 4.192 -2.769 2.717 1.00 0.00 H HETATM 146 H48 UNL 1 5.096 -2.471 4.230 1.00 0.00 H HETATM 147 H49 UNL 1 5.947 -2.157 2.714 1.00 0.00 H HETATM 148 H50 UNL 1 6.411 -0.285 2.350 1.00 0.00 H HETATM 149 H51 UNL 1 6.750 1.628 3.742 1.00 0.00 H HETATM 150 H52 UNL 1 5.799 1.955 1.559 1.00 0.00 H HETATM 151 H53 UNL 1 3.986 1.695 3.447 1.00 0.00 H HETATM 152 H54 UNL 1 3.727 1.051 0.096 1.00 0.00 H HETATM 153 H55 UNL 1 8.410 -0.696 -3.698 1.00 0.00 H HETATM 154 H56 UNL 1 7.859 1.070 -3.477 1.00 0.00 H HETATM 155 H57 UNL 1 6.675 -0.185 -3.948 1.00 0.00 H HETATM 156 H58 UNL 1 7.576 -0.789 -0.028 1.00 0.00 H HETATM 157 H59 UNL 1 9.739 -0.980 -2.191 1.00 0.00 H HETATM 158 H60 UNL 1 10.920 -0.376 -0.576 1.00 0.00 H HETATM 159 H61 UNL 1 8.363 -2.977 -2.216 1.00 0.00 H HETATM 160 H62 UNL 1 8.391 -3.170 -0.473 1.00 0.00 H HETATM 161 H63 UNL 1 10.506 -5.831 -0.859 1.00 0.00 H HETATM 162 H64 UNL 1 8.799 -5.478 -1.294 1.00 0.00 H HETATM 163 H65 UNL 1 10.096 -5.565 -2.589 1.00 0.00 H HETATM 164 H66 UNL 1 11.776 -2.515 -1.095 1.00 0.00 H HETATM 165 H67 UNL 1 12.646 -5.056 -0.300 1.00 0.00 H HETATM 166 H68 UNL 1 12.103 -5.484 -1.916 1.00 0.00 H HETATM 167 H69 UNL 1 13.550 -3.903 -3.033 1.00 0.00 H HETATM 168 H70 UNL 1 14.459 -5.091 -2.062 1.00 0.00 H HETATM 169 H71 UNL 1 15.759 -3.163 0.499 1.00 0.00 H HETATM 170 H72 UNL 1 14.296 -4.234 0.578 1.00 0.00 H HETATM 171 H73 UNL 1 14.098 -2.500 0.822 1.00 0.00 H HETATM 172 H74 UNL 1 14.593 -1.774 -2.891 1.00 0.00 H HETATM 173 H75 UNL 1 15.354 -1.109 0.016 1.00 0.00 H HETATM 174 H76 UNL 1 14.913 0.036 -1.282 1.00 0.00 H HETATM 175 H77 UNL 1 16.799 -0.603 -2.642 1.00 0.00 H HETATM 176 H78 UNL 1 17.332 -1.869 -1.497 1.00 0.00 H HETATM 177 H79 UNL 1 18.635 0.426 1.064 1.00 0.00 H HETATM 178 H80 UNL 1 18.142 -1.241 0.780 1.00 0.00 H HETATM 179 H81 UNL 1 16.884 0.041 1.165 1.00 0.00 H HETATM 180 H82 UNL 1 19.512 1.017 -1.818 1.00 0.00 H HETATM 181 H83 UNL 1 19.296 -1.937 -1.037 1.00 0.00 H HETATM 182 H84 UNL 1 20.761 -1.078 -1.894 1.00 0.00 H HETATM 183 H85 UNL 1 18.680 2.161 0.155 1.00 0.00 H HETATM 184 H86 UNL 1 19.989 3.555 -0.334 1.00 0.00 H HETATM 185 H87 UNL 1 19.272 5.488 -2.656 1.00 0.00 H HETATM 186 H88 UNL 1 20.759 5.538 -1.609 1.00 0.00 H HETATM 187 H89 UNL 1 19.863 3.641 -3.504 1.00 0.00 H HETATM 188 H90 UNL 1 19.183 5.212 0.919 1.00 0.00 H HETATM 189 H91 UNL 1 19.363 6.680 -0.703 1.00 0.00 H HETATM 190 H92 UNL 1 16.416 5.244 -0.229 1.00 0.00 H HETATM 191 H93 UNL 1 17.236 4.360 2.355 1.00 0.00 H HETATM 192 H94 UNL 1 15.819 3.135 -0.237 1.00 0.00 H HETATM 193 H95 UNL 1 15.625 2.490 1.727 1.00 0.00 H HETATM 194 H96 UNL 1 -0.810 -1.517 -0.743 1.00 0.00 H HETATM 195 H97 UNL 1 1.157 -1.827 -1.593 1.00 0.00 H HETATM 196 H98 UNL 1 0.533 -2.875 1.671 1.00 0.00 H HETATM 197 H99 UNL 1 -0.506 -4.662 1.016 1.00 0.00 H HETATM 198 HA0 UNL 1 -2.432 -2.684 1.548 1.00 0.00 H HETATM 199 HA1 UNL 1 -0.386 -2.738 3.346 1.00 0.00 H HETATM 200 HA2 UNL 1 -5.073 -0.964 -0.305 1.00 0.00 H HETATM 201 HA3 UNL 1 -4.879 -0.991 2.538 1.00 0.00 H HETATM 202 HA4 UNL 1 -18.160 1.884 0.757 1.00 0.00 H HETATM 203 HA5 UNL 1 -16.707 4.291 0.660 1.00 0.00 H HETATM 204 HA6 UNL 1 -16.307 5.033 -1.698 1.00 0.00 H HETATM 205 HA7 UNL 1 -18.117 4.939 -1.936 1.00 0.00 H HETATM 206 HA8 UNL 1 -18.248 6.905 -1.155 1.00 0.00 H HETATM 207 HA9 UNL 1 -18.845 3.667 1.406 1.00 0.00 H HETATM 208 HB0 UNL 1 -19.682 5.637 1.353 1.00 0.00 H HETATM 209 HB1 UNL 1 -19.947 4.212 -1.442 1.00 0.00 H HETATM 210 HB2 UNL 1 -20.818 3.121 1.017 1.00 0.00 H HETATM 211 HB3 UNL 1 -20.120 1.471 -0.872 1.00 0.00 H HETATM 212 HB4 UNL 1 -18.634 1.326 -2.685 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 43 143 CONECT 36 37 CONECT 37 38 39 144 CONECT 38 145 146 147 CONECT 39 40 41 148 CONECT 40 149 CONECT 41 42 43 150 CONECT 42 151 CONECT 43 44 152 CONECT 44 45 CONECT 45 46 46 47 CONECT 47 48 49 49 CONECT 48 153 154 155 CONECT 49 50 156 CONECT 50 51 52 157 CONECT 51 158 CONECT 52 53 159 160 CONECT 53 54 55 55 CONECT 54 161 162 163 CONECT 55 56 164 CONECT 56 57 165 166 CONECT 57 58 167 168 CONECT 58 59 60 60 CONECT 59 169 170 171 CONECT 60 61 172 CONECT 61 62 173 174 CONECT 62 63 175 176 CONECT 63 64 65 67 CONECT 64 177 178 179 CONECT 65 66 66 180 CONECT 66 181 182 CONECT 67 68 CONECT 68 69 77 183 CONECT 69 70 CONECT 70 71 73 184 CONECT 71 72 185 186 CONECT 72 187 CONECT 73 74 75 188 CONECT 74 189 CONECT 75 76 77 190 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 HMDB0039342 (Capsianoside G)CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O INCHI for HMDB0039342 (Capsianoside G)InChI=1S/C70H114O28/c1-13-69(11,97-66-58(84)53(79)50(76)45(32-71)92-66)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)61(49(75)43(10)90-64)96-65-57(83)55(81)52(78)47(94-65)35-89-68-62(56(82)48(74)42(9)91-68)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-67-59(85)54(80)51(77)46(33-72)93-67/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 HMDB0039342 (Capsianoside G) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-4,5-dihydroxy-6-methyloxan-3-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)-4,5-dihydroxy-6-methyloxan-3-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(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H114O28/c1-13-69(11,97-66-58(84)53(79)50(76)45(32-71)92-66)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)61(49(75)43(10)90-64)96-65-57(83)55(81)52(78)47(94-65)35-89-68-62(56(82)48(74)42(9)91-68)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-67-59(85)54(80)51(77)46(33-72)93-67/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 | ZFVCQAZTCYDXDU-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
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018897 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752612 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
