Showing NP-Card for Theasaponin F3 (NP0336495)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 06:31:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 06:31:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336495 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin F3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Theasaponin F3. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336495 (Theasaponin F3)
Mrv2104 05262309032D
91 99 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
-0.1246 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
-3.7568 -0.5304 0.0000 O 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
-5.7691 -0.2887 0.0000 O 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 1.5322 0.0000 C 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
-3.7568 -1.9594 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
-2.5193 -1.2449 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
0.5300 1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 1.5322 0.0000 C 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 50 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 31 1 1 0 0 0
5 32 1 6 0 0 0
4 33 1 1 0 0 0
3 43 1 6 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
6 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
45 50 1 0 0 0 0
44 61 1 6 0 0 0
49 73 1 1 0 0 0
48 51 1 6 0 0 0
47 52 1 1 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 1 0 0 0
59 62 1 6 0 0 0
58 63 1 1 0 0 0
57 64 1 1 0 0 0
56 65 1 1 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 75 1 1 0 0 0
70 71 1 0 0 0 0
70 74 1 1 0 0 0
71 72 1 0 0 0 0
71 85 1 0 0 0 0
72 73 1 1 0 0 0
76 77 1 0 0 0 0
76 81 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 84 1 1 0 0 0
79 80 1 0 0 0 0
79 83 1 6 0 0 0
80 81 1 0 0 0 0
80 82 1 1 0 0 0
77 85 1 6 0 0 0
87 31 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
32 89 1 0 0 0 0
23 90 1 0 0 0 0
90 91 1 0 0 0 0
M END
3D SDF for NP0336495 (Theasaponin F3)
Mrv2104 05262309032D
91 99 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
-0.1246 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
-3.7568 -0.5304 0.0000 O 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
-5.7691 -0.2887 0.0000 O 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 1.5322 0.0000 C 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
-3.7568 -1.9594 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
-2.5193 -1.2449 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
0.5300 1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 1.5322 0.0000 C 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 50 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 31 1 1 0 0 0
5 32 1 6 0 0 0
4 33 1 1 0 0 0
3 43 1 6 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
6 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
45 50 1 0 0 0 0
44 61 1 6 0 0 0
49 73 1 1 0 0 0
48 51 1 6 0 0 0
47 52 1 1 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 1 0 0 0
59 62 1 6 0 0 0
58 63 1 1 0 0 0
57 64 1 1 0 0 0
56 65 1 1 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 75 1 1 0 0 0
70 71 1 0 0 0 0
70 74 1 1 0 0 0
71 72 1 0 0 0 0
71 85 1 0 0 0 0
72 73 1 1 0 0 0
76 77 1 0 0 0 0
76 81 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 84 1 1 0 0 0
79 80 1 0 0 0 0
79 83 1 6 0 0 0
80 81 1 0 0 0 0
80 82 1 1 0 0 0
77 85 1 6 0 0 0
87 31 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
32 89 1 0 0 0 0
23 90 1 0 0 0 0
90 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336495
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]1(CO)[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)OC)[C@]3([H])CC[C@@]12C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(65)22-80-52)86-50-39(70)35(66)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,56+,57+,58+,59-,60-/s2
> <INCHI_KEY>
DYQMFMQCKAPVPN-FQBYYBLUNA-N
> <FORMULA>
C60H92O28
> <MOLECULAR_WEIGHT>
1261.368
> <EXACT_MASS>
1260.577512322
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
129.65276547669137
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <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)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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>
-0.7689974639999994
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612136297
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1675633195303727
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916
> <JCHEM_POLAR_SURFACE_AREA>
432.8000000000001
> <JCHEM_REFRACTIVITY>
294.98370000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <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)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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 NP0336495 (Theasaponin F3)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 -0.233 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 O UNK 0 -7.013 -0.990 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.346 -0.220 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.769 -0.539 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -12.347 3.630 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -11.014 4.400 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 -8.346 4.400 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 -16.348 2.860 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -16.348 1.320 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -15.015 0.550 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -13.681 1.320 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -13.681 2.860 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -15.015 -0.990 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -12.347 0.550 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 2.323 10.560 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.323 9.020 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 3.657 8.250 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 4.991 9.020 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.990 10.560 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 3.657 11.330 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 0.989 8.250 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.324 11.330 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 6.324 8.250 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 7.658 9.020 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 6.324 6.710 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -0.897 13.216 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.384 13.615 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.473 12.526 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.075 11.038 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.587 10.640 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.498 11.729 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 0.989 11.330 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -1.189 9.152 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -4.164 9.949 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.961 12.924 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.783 15.102 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.270 15.501 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 6.324 12.870 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 7.658 13.640 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.658 15.180 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 6.324 15.950 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.990 15.180 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.990 13.640 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.657 12.870 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 6.324 17.490 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 8.991 15.950 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.347 17.284 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 2.887 17.284 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 3.657 18.618 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 2.887 19.951 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 1.347 19.951 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.577 18.617 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 0.577 21.285 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 3.657 21.285 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 5.197 18.618 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 3.657 15.950 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -7.013 -3.658 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -6.243 -2.324 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.703 -2.324 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -8.745 -1.708 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 0.989 3.630 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 2.323 2.860 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 34 35 CONECT 3 2 4 43 CONECT 4 3 5 33 CONECT 5 4 6 8 32 CONECT 6 1 7 5 36 CONECT 7 6 10 12 CONECT 8 5 9 31 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 50 CONECT 23 21 24 90 CONECT 24 23 CONECT 25 21 CONECT 26 18 CONECT 27 15 CONECT 28 14 CONECT 29 13 CONECT 30 10 CONECT 31 8 87 CONECT 32 5 89 CONECT 33 4 CONECT 34 2 CONECT 35 2 CONECT 36 6 CONECT 37 38 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 43 CONECT 41 40 CONECT 42 39 CONECT 43 3 40 CONECT 44 45 49 61 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 52 CONECT 48 47 49 51 CONECT 49 44 48 73 CONECT 50 22 45 CONECT 51 48 CONECT 52 47 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 56 60 CONECT 56 55 57 65 CONECT 57 56 58 64 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 55 59 61 CONECT 61 44 60 CONECT 62 59 CONECT 63 58 CONECT 64 57 CONECT 65 56 66 CONECT 66 65 CONECT 67 68 72 CONECT 68 67 69 CONECT 69 68 70 75 CONECT 70 69 71 74 CONECT 71 70 72 85 CONECT 72 67 71 73 CONECT 73 49 72 CONECT 74 70 CONECT 75 69 CONECT 76 77 81 CONECT 77 76 78 85 CONECT 78 77 79 84 CONECT 79 78 80 83 CONECT 80 79 81 82 CONECT 81 76 80 CONECT 82 80 CONECT 83 79 CONECT 84 78 CONECT 85 71 77 CONECT 86 87 CONECT 87 31 86 88 CONECT 88 87 CONECT 89 32 CONECT 90 23 91 CONECT 91 90 MASTER 0 0 0 0 0 0 0 0 91 0 198 0 END SMILES for NP0336495 (Theasaponin F3)[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]1(CO)[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)OC)[C@]3([H])CC[C@@]12C)OC(C)=O INCHI for NP0336495 (Theasaponin F3)InChI=1/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(65)22-80-52)86-50-39(70)35(66)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,56+,57+,58+,59-,60-/s2 3D Structure for NP0336495 (Theasaponin F3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1261.3680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1260.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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(CO)[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)OC)[C@]3([H])CC[C@@]12C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(65)22-80-52)86-50-39(70)35(66)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,56+,57+,58+,59-,60-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYQMFMQCKAPVPN-FQBYYBLUNA-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 | 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
