Showing NP-Card for Avenacoside B (NP0047744)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:45:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:45:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0047744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Avenacoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Avenacoside B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Avenacoside B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, avenacoside b has been detected, but not quantified in, cereals and cereal products and oats. This could make avenacoside b a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0047744 (Avenacoside B)
Mrv0541 05061307222D
85 95 0 0 0 0 999 V2000
5.2099 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5852 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9817 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2619 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4384 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6286 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1583 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8052 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5409 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6585 -2.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4075 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9953 1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8494 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0408 -3.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7175 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9965 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0706 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5261 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0396 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3632 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4816 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8642 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4952 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1866 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3198 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1273 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5545 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9519 -2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3038 0.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7458 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9371 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5693 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0989 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1285 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8483 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2903 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2755 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3496 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 -0.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -1.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2309 -1.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4509 2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3939 -3.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2321 -4.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3186 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6422 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1432 -3.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 1.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5829 1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3779 0.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 1.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7248 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9360 1.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8822 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6729 -2.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8199 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2162 -0.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9076 0.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6581 -2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7606 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0248 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4668 -1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 -1.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -0.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
21 1 1 0 0 0 0
22 2 1 0 0 0 0
23 6 2 0 0 0 0
23 14 1 0 0 0 0
24 8 1 0 0 0 0
24 14 1 0 0 0 0
25 7 1 0 0 0 0
26 9 1 0 0 0 0
26 25 1 0 0 0 0
27 15 1 0 0 0 0
27 25 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 21 1 0 0 0 0
33 28 1 0 0 0 0
34 22 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 34 1 0 0 0 0
39 35 1 0 0 0 0
40 36 1 0 0 0 0
41 37 1 0 0 0 0
42 39 1 0 0 0 0
43 38 1 0 0 0 0
44 40 1 0 0 0 0
46 32 1 0 0 0 0
47 45 1 0 0 0 0
47 46 1 0 0 0 0
48 41 1 0 0 0 0
49 42 1 0 0 0 0
50 43 1 0 0 0 0
51 44 1 0 0 0 0
52 45 1 0 0 0 0
53 48 1 0 0 0 0
54 3 1 0 0 0 0
54 12 1 0 0 0 0
54 20 1 0 0 0 0
55 4 1 0 0 0 0
55 10 1 0 0 0 0
55 23 1 0 0 0 0
55 26 1 0 0 0 0
56 5 1 0 0 0 0
56 11 1 0 0 0 0
56 27 1 0 0 0 0
56 33 1 0 0 0 0
57 13 1 0 0 0 0
57 21 1 0 0 0 0
58 16 1 0 0 0 0
59 17 1 0 0 0 0
60 18 1 0 0 0 0
61 19 1 0 0 0 0
62 34 1 0 0 0 0
63 35 1 0 0 0 0
64 36 1 0 0 0 0
65 37 1 0 0 0 0
66 38 1 0 0 0 0
67 39 1 0 0 0 0
68 40 1 0 0 0 0
69 41 1 0 0 0 0
70 42 1 0 0 0 0
71 43 1 0 0 0 0
72 44 1 0 0 0 0
73 45 1 0 0 0 0
74 20 1 0 0 0 0
74 49 1 0 0 0 0
75 22 1 0 0 0 0
75 50 1 0 0 0 0
76 24 1 0 0 0 0
76 53 1 0 0 0 0
77 29 1 0 0 0 0
77 49 1 0 0 0 0
78 30 1 0 0 0 0
78 51 1 0 0 0 0
79 31 1 0 0 0 0
79 53 1 0 0 0 0
80 32 1 0 0 0 0
80 52 1 0 0 0 0
81 46 1 0 0 0 0
81 50 1 0 0 0 0
82 47 1 0 0 0 0
82 51 1 0 0 0 0
83 48 1 0 0 0 0
83 52 1 0 0 0 0
84 28 1 0 0 0 0
84 57 1 0 0 0 0
85 54 1 0 0 0 0
85 57 1 0 0 0 0
M END
3D SDF for NP0047744 (Avenacoside B)
Mrv0541 05061307222D
85 95 0 0 0 0 999 V2000
5.2099 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5852 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9817 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2619 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4384 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6286 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1583 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8052 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3348 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5409 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6585 -2.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4075 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9953 1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8494 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0408 -3.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7175 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9965 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0706 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5261 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0396 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3632 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4816 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8642 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4952 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1866 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3198 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1273 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5545 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9519 -2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3038 0.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7458 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9371 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5693 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0989 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1285 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8483 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2903 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2755 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3496 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 -0.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -1.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2309 -1.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4509 2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3939 -3.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2321 -4.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3186 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6422 1.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1432 -3.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 1.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5829 1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3779 0.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 1.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7248 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9360 1.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8822 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6729 -2.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8199 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2162 -0.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9076 0.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6581 -2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7606 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0248 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4668 -1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 -1.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -0.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
21 1 1 0 0 0 0
22 2 1 0 0 0 0
23 6 2 0 0 0 0
23 14 1 0 0 0 0
24 8 1 0 0 0 0
24 14 1 0 0 0 0
25 7 1 0 0 0 0
26 9 1 0 0 0 0
26 25 1 0 0 0 0
27 15 1 0 0 0 0
27 25 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 19 1 0 0 0 0
33 21 1 0 0 0 0
33 28 1 0 0 0 0
34 22 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 34 1 0 0 0 0
39 35 1 0 0 0 0
40 36 1 0 0 0 0
41 37 1 0 0 0 0
42 39 1 0 0 0 0
43 38 1 0 0 0 0
44 40 1 0 0 0 0
46 32 1 0 0 0 0
47 45 1 0 0 0 0
47 46 1 0 0 0 0
48 41 1 0 0 0 0
49 42 1 0 0 0 0
50 43 1 0 0 0 0
51 44 1 0 0 0 0
52 45 1 0 0 0 0
53 48 1 0 0 0 0
54 3 1 0 0 0 0
54 12 1 0 0 0 0
54 20 1 0 0 0 0
55 4 1 0 0 0 0
55 10 1 0 0 0 0
55 23 1 0 0 0 0
55 26 1 0 0 0 0
56 5 1 0 0 0 0
56 11 1 0 0 0 0
56 27 1 0 0 0 0
56 33 1 0 0 0 0
57 13 1 0 0 0 0
57 21 1 0 0 0 0
58 16 1 0 0 0 0
59 17 1 0 0 0 0
60 18 1 0 0 0 0
61 19 1 0 0 0 0
62 34 1 0 0 0 0
63 35 1 0 0 0 0
64 36 1 0 0 0 0
65 37 1 0 0 0 0
66 38 1 0 0 0 0
67 39 1 0 0 0 0
68 40 1 0 0 0 0
69 41 1 0 0 0 0
70 42 1 0 0 0 0
71 43 1 0 0 0 0
72 44 1 0 0 0 0
73 45 1 0 0 0 0
74 20 1 0 0 0 0
74 49 1 0 0 0 0
75 22 1 0 0 0 0
75 50 1 0 0 0 0
76 24 1 0 0 0 0
76 53 1 0 0 0 0
77 29 1 0 0 0 0
77 49 1 0 0 0 0
78 30 1 0 0 0 0
78 51 1 0 0 0 0
79 31 1 0 0 0 0
79 53 1 0 0 0 0
80 32 1 0 0 0 0
80 52 1 0 0 0 0
81 46 1 0 0 0 0
81 50 1 0 0 0 0
82 47 1 0 0 0 0
82 51 1 0 0 0 0
83 48 1 0 0 0 0
83 52 1 0 0 0 0
84 28 1 0 0 0 0
84 57 1 0 0 0 0
85 54 1 0 0 0 0
85 57 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047744
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3
> <INCHI_KEY>
FINVSZXHUNAWLI-UHFFFAOYSA-N
> <FORMULA>
C57H92O28
> <MOLECULAR_WEIGHT>
1225.3236
> <EXACT_MASS>
1224.57751236
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
126.75344545746671
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.89
> <JCHEM_LOGP>
-4.039262572666664
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.082590483934851
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673272325673947
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505486237878
> <JCHEM_POLAR_SURFACE_AREA>
434.4400000000002
> <JCHEM_REFRACTIVITY>
282.3168
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0047744 (Avenacoside B)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 9.725 0.370 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 30.959 -8.097 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.577 0.457 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.766 -0.543 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.014 -0.339 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.289 -4.584 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.752 -4.489 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 19.840 -0.732 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.229 -0.448 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.303 -0.637 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.692 -0.354 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.389 -2.600 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.755 -3.312 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 19.676 -3.394 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.429 -4.095 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.355 -1.987 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 34.361 -2.961 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.391 3.120 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 29.586 -5.340 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.107 -0.987 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.952 -1.153 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.809 -6.813 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.139 -3.300 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.527 -2.110 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.065 -3.111 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.915 -1.827 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.528 -3.016 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.063 -3.384 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.495 -0.703 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 33.674 -1.583 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 23.078 1.741 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 28.899 -3.961 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.318 -1.865 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 33.347 -6.907 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.191 0.675 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 34.524 -0.299 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.615 1.647 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 34.197 -5.623 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.659 1.959 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 33.838 1.080 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.302 0.268 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.196 1.865 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 33.510 -4.245 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 32.300 1.174 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 27.525 -1.205 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 29.749 -2.677 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 29.063 -1.299 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 24.451 -1.015 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.883 0.486 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 31.973 -4.150 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 31.450 -0.110 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.675 -2.488 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.914 -0.921 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.644 -1.081 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.453 -1.921 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.841 -1.638 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 8.854 -2.233 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.892 -1.893 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 35.898 -3.056 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 23.242 4.404 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 28.735 -6.624 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 34.033 -8.286 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -1.729 0.770 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 36.061 -0.393 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 25.465 2.931 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 35.734 -5.718 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -0.028 3.338 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 34.688 2.364 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 26.839 0.174 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 3.047 3.149 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 34.953 -3.706 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 31.614 2.553 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 27.780 0.314 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 4.420 0.392 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 31.123 -5.434 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 22.064 -2.205 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 2.032 -0.798 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 32.137 -1.488 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 22.228 0.458 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 27.362 -3.867 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 31.286 -2.772 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 29.913 -0.015 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 25.138 -2.394 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 9.540 -3.611 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 8.167 -0.854 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 22 CONECT 3 54 CONECT 4 55 CONECT 5 56 CONECT 6 7 23 CONECT 7 6 25 CONECT 8 10 24 CONECT 9 11 26 CONECT 10 8 55 CONECT 11 9 56 CONECT 12 13 54 CONECT 13 12 57 CONECT 14 23 24 CONECT 15 27 28 CONECT 16 29 58 CONECT 17 30 59 CONECT 18 31 60 CONECT 19 32 61 CONECT 20 54 74 CONECT 21 1 33 57 CONECT 22 2 34 75 CONECT 23 6 14 55 CONECT 24 8 14 76 CONECT 25 7 26 27 CONECT 26 9 25 55 CONECT 27 15 25 56 CONECT 28 15 33 84 CONECT 29 16 35 77 CONECT 30 17 36 78 CONECT 31 18 37 79 CONECT 32 19 46 80 CONECT 33 21 28 56 CONECT 34 22 38 62 CONECT 35 29 39 63 CONECT 36 30 40 64 CONECT 37 31 41 65 CONECT 38 34 43 66 CONECT 39 35 42 67 CONECT 40 36 44 68 CONECT 41 37 48 69 CONECT 42 39 49 70 CONECT 43 38 50 71 CONECT 44 40 51 72 CONECT 45 47 52 73 CONECT 46 32 47 81 CONECT 47 45 46 82 CONECT 48 41 53 83 CONECT 49 42 74 77 CONECT 50 43 75 81 CONECT 51 44 78 82 CONECT 52 45 80 83 CONECT 53 48 76 79 CONECT 54 3 12 20 85 CONECT 55 4 10 23 26 CONECT 56 5 11 27 33 CONECT 57 13 21 84 85 CONECT 58 16 CONECT 59 17 CONECT 60 18 CONECT 61 19 CONECT 62 34 CONECT 63 35 CONECT 64 36 CONECT 65 37 CONECT 66 38 CONECT 67 39 CONECT 68 40 CONECT 69 41 CONECT 70 42 CONECT 71 43 CONECT 72 44 CONECT 73 45 CONECT 74 20 49 CONECT 75 22 50 CONECT 76 24 53 CONECT 77 29 49 CONECT 78 30 51 CONECT 79 31 53 CONECT 80 32 52 CONECT 81 46 50 CONECT 82 47 51 CONECT 83 48 52 CONECT 84 28 57 CONECT 85 54 57 MASTER 0 0 0 0 0 0 0 0 85 0 190 0 END SMILES for NP0047744 (Avenacoside B)CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 INCHI for NP0047744 (Avenacoside B)InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3 3D Structure for NP0047744 (Avenacoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1225.3236 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1224.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 35920-91-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FINVSZXHUNAWLI-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033802 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB011965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00003565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C08888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
