Showing NP-Card for Theasaponin E9 (NP0336494)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 06:30:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 06:30:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336494 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin E9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Theasaponin E9. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336494 (Theasaponin E9)
Mrv2104 05262309032D
92100 0 0 0 0 999 V2000
-5.1857 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1857 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7568 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 1.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3279 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6134 3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6134 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8989 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 3.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1845 4.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5300 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 5.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2445 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 4.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 5.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 7.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 7.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8607 6.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6471 5.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 5.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2669 6.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 5.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 6.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 8.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 8.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3879 8.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 7.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 9.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 9.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 9.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 9.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 10.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3090 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 9.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4726 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -1.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0650 -1.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -0.9148 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
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 6 0 0 0
21 23 1 1 0 0 0
23 24 2 0 0 0 0
21 25 1 6 0 0 0
18 26 1 1 0 0 0
15 27 1 6 0 0 0
14 28 1 1 0 0 0
13 29 1 6 0 0 0
10 30 1 1 0 0 0
8 87 1 1 0 0 0
5 31 1 6 0 0 0
3 40 1 6 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
6 34 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
42 47 1 0 0 0 0
41 58 1 6 0 0 0
46 70 1 1 0 0 0
45 48 1 6 0 0 0
44 49 1 1 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
56 59 1 6 0 0 0
55 60 1 1 0 0 0
54 61 1 1 0 0 0
53 62 1 1 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 72 1 1 0 0 0
67 68 1 0 0 0 0
67 71 1 1 0 0 0
68 69 1 0 0 0 0
68 82 1 0 0 0 0
69 70 1 1 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 81 1 1 0 0 0
76 77 1 0 0 0 0
76 80 1 6 0 0 0
77 78 1 0 0 0 0
77 79 1 1 0 0 0
74 82 1 6 0 0 0
31 92 1 0 0 0 0
35 83 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
4 88 1 1 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
M END
3D SDF for NP0336494 (Theasaponin E9)
Mrv2104 05262309032D
92100 0 0 0 0 999 V2000
-5.1857 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1857 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7568 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 1.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3279 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6134 3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6134 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8989 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 3.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1845 4.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5300 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 5.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2445 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 4.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 5.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 7.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 7.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8607 6.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6471 5.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 5.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2669 6.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 5.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 6.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 8.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 8.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3879 8.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 7.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 9.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 9.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 9.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 9.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 10.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3090 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 9.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4726 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -1.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0650 -1.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -0.9148 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
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 6 0 0 0
21 23 1 1 0 0 0
23 24 2 0 0 0 0
21 25 1 6 0 0 0
18 26 1 1 0 0 0
15 27 1 6 0 0 0
14 28 1 1 0 0 0
13 29 1 6 0 0 0
10 30 1 1 0 0 0
8 87 1 1 0 0 0
5 31 1 6 0 0 0
3 40 1 6 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
6 34 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
42 47 1 0 0 0 0
41 58 1 6 0 0 0
46 70 1 1 0 0 0
45 48 1 6 0 0 0
44 49 1 1 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
56 59 1 6 0 0 0
55 60 1 1 0 0 0
54 61 1 1 0 0 0
53 62 1 1 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 72 1 1 0 0 0
67 68 1 0 0 0 0
67 71 1 1 0 0 0
68 69 1 0 0 0 0
68 82 1 0 0 0 0
69 70 1 1 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 81 1 1 0 0 0
76 77 1 0 0 0 0
76 80 1 6 0 0 0
77 78 1 0 0 0 0
77 79 1 1 0 0 0
74 82 1 6 0 0 0
31 92 1 0 0 0 0
35 83 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
4 88 1 1 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336494
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(COC(C)=O)[C@@H](C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1/C61H92O28/c1-11-25(2)51(78)89-49-48(75)61(24-81-26(3)64)29(18-56(49,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)82-27(4)65)84-55-47(88-53-42(73)40(71)39(70)32(20-62)83-53)44(43(74)45(86-55)50(76)77)85-54-46(38(69)31(67)22-80-54)87-52-41(72)37(68)30(66)21-79-52/h11-12,23,29-49,52-55,62,66-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11+/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46?,47+,48-,49-,52-,53-,54-,55?,57-,58-,59+,60+,61-/s2
> <INCHI_KEY>
WYWZGOQZYNUGSF-JUCVXKSJNA-N
> <FORMULA>
C61H92O28
> <MOLECULAR_WEIGHT>
1273.379
> <EXACT_MASS>
1272.577512322
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
130.77860231714095
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
-0.6323823620000015
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612220512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916
> <JCHEM_POLAR_SURFACE_AREA>
429.6400000000001
> <JCHEM_REFRACTIVITY>
298.4407
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336494 (Theasaponin E9)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -9.680 3.630 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.014 2.860 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.014 1.320 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.680 0.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.346 1.320 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.346 2.860 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.013 3.630 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.013 0.550 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.679 1.320 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.679 2.860 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.679 5.940 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.013 5.170 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.345 3.630 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.345 5.170 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.012 5.940 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.012 2.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.678 3.630 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.678 5.170 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.678 8.250 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.012 7.480 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.344 5.940 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.344 7.480 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.989 5.170 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.323 5.940 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 0.054 4.453 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -1.678 6.710 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 -3.012 4.400 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 -4.345 6.710 0.000 0.00 0.00 H+0 HETATM 29 C UNK 0 -4.345 2.090 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.679 4.400 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.346 -0.220 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.347 3.630 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.014 4.400 0.000 0.00 0.00 C+0 HETATM 34 H UNK 0 -8.346 4.400 0.000 0.00 0.00 H+0 HETATM 35 C UNK 0 -16.348 1.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -15.015 0.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -13.681 1.320 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -13.681 2.860 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -15.015 -0.990 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -12.347 0.550 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 2.323 10.560 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.323 9.020 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.657 8.250 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.991 9.020 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.990 10.560 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.657 11.330 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 0.989 8.250 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 6.324 11.330 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 6.324 8.250 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 7.658 9.020 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.324 6.710 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -0.897 13.216 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.384 13.615 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.473 12.526 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.075 11.038 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.587 10.640 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.498 11.729 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 0.989 11.330 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -1.189 9.152 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -4.164 9.949 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -4.961 12.924 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.783 15.102 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.270 15.501 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.324 12.870 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 7.658 13.640 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.658 15.180 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.324 15.950 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.990 15.180 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.990 13.640 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 3.657 12.870 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.324 17.490 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 8.991 15.950 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.347 17.284 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.887 17.284 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 3.657 18.618 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.887 19.951 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 1.347 19.951 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.577 18.617 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 0.577 21.285 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 3.657 21.285 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 5.197 18.618 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 3.657 15.950 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -17.682 0.550 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.703 -2.324 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -6.243 -2.324 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.013 -3.657 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -7.013 -0.990 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -10.079 -0.938 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -11.321 -2.398 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -9.834 -2.797 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -9.435 -4.284 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -8.745 -1.708 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 32 33 CONECT 3 2 4 40 CONECT 4 3 5 88 CONECT 5 4 6 8 31 CONECT 6 1 7 5 34 CONECT 7 6 10 12 CONECT 8 5 9 87 CONECT 9 8 10 CONECT 10 9 13 7 30 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 29 CONECT 14 11 15 13 28 CONECT 15 14 18 20 27 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 26 CONECT 19 20 22 CONECT 20 15 19 CONECT 21 18 22 23 25 CONECT 22 19 21 47 CONECT 23 21 24 CONECT 24 23 CONECT 25 21 CONECT 26 18 CONECT 27 15 CONECT 28 14 CONECT 29 13 CONECT 30 10 CONECT 31 5 92 CONECT 32 2 CONECT 33 2 CONECT 34 6 CONECT 35 36 83 CONECT 36 35 37 39 CONECT 37 36 38 40 CONECT 38 37 CONECT 39 36 CONECT 40 3 37 CONECT 41 42 46 58 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 48 CONECT 46 41 45 70 CONECT 47 22 42 CONECT 48 45 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 53 57 CONECT 53 52 54 62 CONECT 54 53 55 61 CONECT 55 54 56 60 CONECT 56 55 57 59 CONECT 57 52 56 58 CONECT 58 41 57 CONECT 59 56 CONECT 60 55 CONECT 61 54 CONECT 62 53 63 CONECT 63 62 CONECT 64 65 69 CONECT 65 64 66 CONECT 66 65 67 72 CONECT 67 66 68 71 CONECT 68 67 69 82 CONECT 69 64 68 70 CONECT 70 46 69 CONECT 71 67 CONECT 72 66 CONECT 73 74 78 CONECT 74 73 75 82 CONECT 75 74 76 81 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 73 77 CONECT 79 77 CONECT 80 76 CONECT 81 75 CONECT 82 68 74 CONECT 83 35 CONECT 84 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 8 85 CONECT 88 4 CONECT 89 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 31 90 MASTER 0 0 0 0 0 0 0 0 92 0 200 0 END SMILES for NP0336494 (Theasaponin E9)[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(COC(C)=O)[C@@H](C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)OC(C)=O INCHI for NP0336494 (Theasaponin E9)InChI=1/C61H92O28/c1-11-25(2)51(78)89-49-48(75)61(24-81-26(3)64)29(18-56(49,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)82-27(4)65)84-55-47(88-53-42(73)40(71)39(70)32(20-62)83-53)44(43(74)45(86-55)50(76)77)85-54-46(38(69)31(67)22-80-54)87-52-41(72)37(68)30(66)21-79-52/h11-12,23,29-49,52-55,62,66-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11+/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46?,47+,48-,49-,52-,53-,54-,55?,57-,58-,59+,60+,61-/s2 3D Structure for NP0336494 (Theasaponin E9) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1273.3790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1272.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(COC(C)=O)[C@@H](C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C61H92O28/c1-11-25(2)51(78)89-49-48(75)61(24-81-26(3)64)29(18-56(49,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)82-27(4)65)84-55-47(88-53-42(73)40(71)39(70)32(20-62)83-53)44(43(74)45(86-55)50(76)77)85-54-46(38(69)31(67)22-80-54)87-52-41(72)37(68)30(66)21-79-52/h11-12,23,29-49,52-55,62,66-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11+/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46?,47+,48-,49-,52-,53-,54-,55?,57-,58-,59+,60+,61-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WYWZGOQZYNUGSF-JUCVXKSJNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00032336 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
