Showing NP-Card for 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] (NP0335861)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 03:35:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 03:35:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335861 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])
Mrv2104 05262306072D
87 96 0 0 0 0 999 V2000
7.5813 3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6419 3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6826 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 -0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 -3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -3.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5406 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5406 -2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 -4.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -4.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3984 -0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -3.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3984 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 1.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -2.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 2.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 -0.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 2.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -2.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 0.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5405 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
23 8 2 0 0 0 0
24 18 1 0 0 0 0
24 23 1 0 0 0 0
25 21 1 0 0 0 0
26 19 1 0 0 0 0
27 20 1 0 0 0 0
28 22 1 0 0 0 0
29 10 1 0 0 0 0
30 9 1 0 0 0 0
31 11 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
35 28 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 32 1 0 0 0 0
40 36 1 0 0 0 0
41 37 1 0 0 0 0
42 38 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 40 1 0 0 0 0
49 39 1 0 0 0 0
50 41 1 0 0 0 0
51 42 1 0 0 0 0
52 43 1 0 0 0 0
54 1 1 0 0 0 0
54 2 1 0 0 0 0
54 14 1 0 0 0 0
54 18 1 0 0 0 0
55 3 1 0 0 0 0
55 4 1 0 0 0 0
55 29 1 0 0 0 0
55 31 1 0 0 0 0
56 5 1 0 0 0 0
56 12 1 0 0 0 0
56 29 1 0 0 0 0
56 30 1 0 0 0 0
57 6 1 0 0 0 0
57 15 1 0 0 0 0
57 23 1 0 0 0 0
58 7 1 0 0 0 0
58 13 1 0 0 0 0
58 30 1 0 0 0 0
58 57 1 0 0 0 0
59 16 1 0 0 0 0
59 17 1 0 0 0 0
59 24 1 0 0 0 0
59 53 1 0 0 0 0
60 19 1 0 0 0 0
61 20 1 0 0 0 0
62 25 1 0 0 0 0
63 32 1 0 0 0 0
64 33 1 0 0 0 0
65 34 1 0 0 0 0
66 35 1 0 0 0 0
67 36 1 0 0 0 0
68 37 1 0 0 0 0
69 38 1 0 0 0 0
70 39 1 0 0 0 0
71 40 1 0 0 0 0
72 41 1 0 0 0 0
73 42 1 0 0 0 0
74 43 1 0 0 0 0
75 47 2 0 0 0 0
76 47 1 0 0 0 0
77 53 2 0 0 0 0
78 21 1 0 0 0 0
78 49 1 0 0 0 0
79 22 1 0 0 0 0
79 48 1 0 0 0 0
80 26 1 0 0 0 0
80 48 1 0 0 0 0
81 27 1 0 0 0 0
81 50 1 0 0 0 0
82 28 1 0 0 0 0
82 51 1 0 0 0 0
83 31 1 0 0 0 0
83 52 1 0 0 0 0
84 44 1 0 0 0 0
84 50 1 0 0 0 0
85 45 1 0 0 0 0
85 49 1 0 0 0 0
86 46 1 0 0 0 0
86 52 1 0 0 0 0
87 51 1 0 0 0 0
87 53 1 0 0 0 0
M END
3D MOL for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])3D SDF for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])
Mrv2104 05262306072D
87 96 0 0 0 0 999 V2000
7.5813 3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6419 3.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 -1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6826 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 -0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 -3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3971 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -3.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5406 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5406 -2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1116 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6840 -4.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -4.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3984 -0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -3.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 4.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3984 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 1.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -2.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 3.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 2.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 -0.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 2.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 -1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9695 -2.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2550 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 0.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5405 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
23 8 2 0 0 0 0
24 18 1 0 0 0 0
24 23 1 0 0 0 0
25 21 1 0 0 0 0
26 19 1 0 0 0 0
27 20 1 0 0 0 0
28 22 1 0 0 0 0
29 10 1 0 0 0 0
30 9 1 0 0 0 0
31 11 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 1 0 0 0 0
35 28 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 32 1 0 0 0 0
40 36 1 0 0 0 0
41 37 1 0 0 0 0
42 38 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 40 1 0 0 0 0
49 39 1 0 0 0 0
50 41 1 0 0 0 0
51 42 1 0 0 0 0
52 43 1 0 0 0 0
54 1 1 0 0 0 0
54 2 1 0 0 0 0
54 14 1 0 0 0 0
54 18 1 0 0 0 0
55 3 1 0 0 0 0
55 4 1 0 0 0 0
55 29 1 0 0 0 0
55 31 1 0 0 0 0
56 5 1 0 0 0 0
56 12 1 0 0 0 0
56 29 1 0 0 0 0
56 30 1 0 0 0 0
57 6 1 0 0 0 0
57 15 1 0 0 0 0
57 23 1 0 0 0 0
58 7 1 0 0 0 0
58 13 1 0 0 0 0
58 30 1 0 0 0 0
58 57 1 0 0 0 0
59 16 1 0 0 0 0
59 17 1 0 0 0 0
59 24 1 0 0 0 0
59 53 1 0 0 0 0
60 19 1 0 0 0 0
61 20 1 0 0 0 0
62 25 1 0 0 0 0
63 32 1 0 0 0 0
64 33 1 0 0 0 0
65 34 1 0 0 0 0
66 35 1 0 0 0 0
67 36 1 0 0 0 0
68 37 1 0 0 0 0
69 38 1 0 0 0 0
70 39 1 0 0 0 0
71 40 1 0 0 0 0
72 41 1 0 0 0 0
73 42 1 0 0 0 0
74 43 1 0 0 0 0
75 47 2 0 0 0 0
76 47 1 0 0 0 0
77 53 2 0 0 0 0
78 21 1 0 0 0 0
78 49 1 0 0 0 0
79 22 1 0 0 0 0
79 48 1 0 0 0 0
80 26 1 0 0 0 0
80 48 1 0 0 0 0
81 27 1 0 0 0 0
81 50 1 0 0 0 0
82 28 1 0 0 0 0
82 51 1 0 0 0 0
83 31 1 0 0 0 0
83 52 1 0 0 0 0
84 44 1 0 0 0 0
84 50 1 0 0 0 0
85 45 1 0 0 0 0
85 49 1 0 0 0 0
86 46 1 0 0 0 0
86 52 1 0 0 0 0
87 51 1 0 0 0 0
87 53 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335861
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)34(65)27(20-61)81-50)45(46(86-52)47(75)76)85-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)
> <INCHI_KEY>
VCKOESYEYAKTRT-UHFFFAOYNA-N
> <FORMULA>
C59H94O28
> <MOLECULAR_WEIGHT>
1251.373
> <EXACT_MASS>
1250.593162387
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
129.87998265269295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_LOGP>
-1.8059677626666648
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.647535608295929
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.409744976641812
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790257323570024
> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000002
> <JCHEM_REFRACTIVITY>
289.61379999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])PDB for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])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 14.152 7.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.132 7.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.129 -2.749 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.150 -2.749 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.473 2.281 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.474 -0.029 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.169 2.164 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.141 3.821 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.807 3.051 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.807 -1.569 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.806 0.741 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.140 1.511 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.141 -0.799 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.475 5.361 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.808 0.741 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.475 3.821 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.142 1.511 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.808 5.361 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.810 -6.959 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.140 3.051 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.471 5.361 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.476 -1.569 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.474 3.051 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.808 3.821 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.862 6.131 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.476 -6.189 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.806 3.821 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 20.476 -0.029 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.473 -0.799 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.807 1.511 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.806 -0.799 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.196 5.361 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.143 -6.959 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.806 5.361 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 21.810 0.741 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.809 -6.189 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4.472 6.131 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.810 2.281 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.196 3.821 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.809 -4.649 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 3.139 5.361 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.476 3.051 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.139 0.741 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.805 1.511 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.471 0.741 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.471 -0.799 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.862 -1.569 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.143 -3.879 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.863 3.051 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.139 3.821 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 19.143 2.281 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.139 -0.799 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.475 2.281 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 15.142 6.131 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 7.140 -1.569 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.473 0.741 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.474 1.511 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.141 0.741 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.142 3.051 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 21.810 -8.499 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 8.473 3.821 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -0.863 7.671 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -3.530 6.131 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 19.143 -8.499 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 7.140 6.131 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 23.144 -0.029 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 16.475 -6.959 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 4.472 7.671 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 23.144 3.051 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -3.530 3.051 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 16.475 -3.879 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 1.805 6.131 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 20.476 4.591 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 4.472 1.511 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -0.863 -3.109 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -2.196 -0.799 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 16.475 0.741 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 0.471 3.821 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 19.143 -2.339 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 20.476 -4.649 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 4.472 3.051 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 19.143 0.741 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 4.472 -1.569 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 1.805 3.051 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -0.862 1.511 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 1.805 -1.569 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.809 3.051 0.000 0.00 0.00 O+0 CONECT 1 54 CONECT 2 54 CONECT 3 55 CONECT 4 55 CONECT 5 56 CONECT 6 57 CONECT 7 58 CONECT 8 9 23 CONECT 9 8 30 CONECT 10 13 29 CONECT 11 12 31 CONECT 12 11 56 CONECT 13 10 58 CONECT 14 16 54 CONECT 15 17 57 CONECT 16 14 59 CONECT 17 15 59 CONECT 18 24 54 CONECT 19 26 60 CONECT 20 27 61 CONECT 21 25 78 CONECT 22 28 79 CONECT 23 8 24 57 CONECT 24 18 23 59 CONECT 25 21 32 62 CONECT 26 19 33 80 CONECT 27 20 34 81 CONECT 28 22 35 82 CONECT 29 10 55 56 CONECT 30 9 56 58 CONECT 31 11 55 83 CONECT 32 25 39 63 CONECT 33 26 36 64 CONECT 34 27 37 65 CONECT 35 28 38 66 CONECT 36 33 40 67 CONECT 37 34 41 68 CONECT 38 35 42 69 CONECT 39 32 49 70 CONECT 40 36 48 71 CONECT 41 37 50 72 CONECT 42 38 51 73 CONECT 43 44 52 74 CONECT 44 43 45 84 CONECT 45 44 46 85 CONECT 46 45 47 86 CONECT 47 46 75 76 CONECT 48 40 79 80 CONECT 49 39 78 85 CONECT 50 41 81 84 CONECT 51 42 82 87 CONECT 52 43 83 86 CONECT 53 59 77 87 CONECT 54 1 2 14 18 CONECT 55 3 4 29 31 CONECT 56 5 12 29 30 CONECT 57 6 15 23 58 CONECT 58 7 13 30 57 CONECT 59 16 17 24 53 CONECT 60 19 CONECT 61 20 CONECT 62 25 CONECT 63 32 CONECT 64 33 CONECT 65 34 CONECT 66 35 CONECT 67 36 CONECT 68 37 CONECT 69 38 CONECT 70 39 CONECT 71 40 CONECT 72 41 CONECT 73 42 CONECT 74 43 CONECT 75 47 CONECT 76 47 CONECT 77 53 CONECT 78 21 49 CONECT 79 22 48 CONECT 80 26 48 CONECT 81 27 50 CONECT 82 28 51 CONECT 83 31 52 CONECT 84 44 50 CONECT 85 45 49 CONECT 86 46 52 CONECT 87 51 53 MASTER 0 0 0 0 0 0 0 0 87 0 192 0 END 3D PDB for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])SMILES for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O INCHI for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])InChI=1/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)34(65)27(20-61)81-50)45(46(86-52)47(75)76)85-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76) Structure for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide])
3D Structure for NP0335861 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H94O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1251.3730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1250.59316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)34(65)27(20-61)81-50)45(46(86-52)47(75)76)85-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VCKOESYEYAKTRT-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
