Showing NP-Card for Aureoglanduloside A (NP0331563)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2023-03-20 08:00:26 UTC | |||||||||||||||
| Updated at | 2024-04-19 09:45:53 UTC | |||||||||||||||
| NP-MRD ID | NP0331563 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Aureoglanduloside A | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0331563 (Aureoglanduloside A)
Mrv1652303202309002D
69 75 0 0 1 0 999 V2000
14.3881 -4.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6253 -4.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9718 -4.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2090 -4.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0997 -3.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3369 -3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2277 -2.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4649 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3557 -1.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 -1.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5205 -0.4481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1960 0.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1235 0.8473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3756 1.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3032 2.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5553 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9787 2.4910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9063 3.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7991 1.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5470 0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7266 2.1428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4021 2.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 -0.0999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7353 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 -0.4960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1694 -1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7482 -1.9833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3678 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5541 -2.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7727 -3.0321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8093 -3.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 -4.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -3.9198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6864 -4.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -2.8593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3548 -2.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -2.6517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3451 -3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8346 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 -1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3581 -0.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 1.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 1.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -3.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8113 -2.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7533 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5161 -3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1697 -3.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9325 -3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 6 0 0 0
13 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 1 0 0 0
11 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
10 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
30 37 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
41 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
25 51 1 0 0 0 0
40 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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
55 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 2 0 0 0 0
53 63 1 0 0 0 0
39 64 2 0 0 0 0
8 65 2 0 0 0 0
5 66 1 0 0 0 0
66 67 2 0 0 0 0
2 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
M END
3D SDF for NP0331563 (Aureoglanduloside A)
Mrv1652303202309002D
69 75 0 0 1 0 999 V2000
14.3881 -4.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6253 -4.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9718 -4.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2090 -4.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0997 -3.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3369 -3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2277 -2.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4649 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3557 -1.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 -1.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5205 -0.4481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1960 0.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1235 0.8473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3756 1.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3032 2.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5553 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9787 2.4910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9063 3.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7991 1.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5470 0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7266 2.1428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4021 2.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7725 -0.0999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7353 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0902 -0.4960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1694 -1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7482 -1.9833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3678 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5541 -2.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7727 -3.0321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8093 -3.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 -4.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -3.9198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6864 -4.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -2.8593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3548 -2.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -2.6517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3451 -3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8346 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 -1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3581 -0.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -0.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 0.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 1.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 1.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -3.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8113 -2.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7533 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5161 -3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1697 -3.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9325 -3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 6 0 0 0
13 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 1 0 0 0
11 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
10 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
30 37 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
41 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
25 51 1 0 0 0 0
40 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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
55 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 2 0 0 0 0
53 63 1 0 0 0 0
39 64 2 0 0 0 0
8 65 2 0 0 0 0
5 66 1 0 0 0 0
66 67 2 0 0 0 0
2 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331563
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2[C@H]3CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)\C(=C\C4=CC(OC)=C(O)C(OC)=C4)C4=CC(O)=C(O)C=C4CCO[C@H](O3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C46H54O23/c1-19-34(52)37(55)38(56)45(65-19)69-41-39(57)44-62-10-9-22-15-26(48)27(49)16-23(22)24(11-21-13-30(60-3)36(54)31(14-21)61-4)43(58)68-42-35(53)28(50)17-63-46(42)64-18-32(66-44)40(41)67-33(51)8-6-20-5-7-25(47)29(12-20)59-2/h5-8,11-16,19,28,32,34-35,37-42,44-50,52-57H,9-10,17-18H2,1-4H3/b8-6+,24-11+/t19-,28+,32+,34-,35-,37+,38+,39+,40+,41+,42+,44+,45-,46-/m0/s1
> <INCHI_KEY>
QASUTJBCLFFVRO-ZPXVZAGKSA-N
> <FORMULA>
C46H54O23
> <MOLECULAR_WEIGHT>
974.915
> <EXACT_MASS>
974.305587999
$$$$
PDB for NP0331563 (Aureoglanduloside A)HEADER PROTEIN 20-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-MAR-23 0 HETATM 1 O UNK 0 26.858 -8.943 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 25.434 -8.357 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 24.214 -9.296 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.790 -8.710 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.586 -7.183 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 21.162 -6.597 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.958 -5.070 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 19.534 -4.484 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 19.331 -2.957 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 17.907 -2.370 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 17.772 -0.836 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 19.032 0.048 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 18.897 1.582 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 17.501 2.232 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 17.366 3.766 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.970 4.416 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.627 4.650 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 18.492 6.184 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 20.158 2.466 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 21.554 1.816 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 20.023 4.000 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 21.284 4.884 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 16.375 -0.186 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 16.306 1.352 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 15.102 -0.926 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 15.250 -2.605 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 16.330 -3.702 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.620 -5.069 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 14.101 -4.816 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 12.642 -5.660 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 12.711 -7.198 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 11.413 -8.027 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.046 -7.317 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 8.748 -8.145 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 9.496 -5.337 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.129 -4.627 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.276 -4.950 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 9.978 -5.778 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 8.611 -5.068 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.025 -3.971 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.841 -2.701 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.543 -3.530 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.694 -2.379 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.878 -3.649 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.625 -0.841 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 5.259 -0.131 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 7.924 -0.012 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.772 -1.163 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 11.070 -0.334 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.437 -1.044 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 13.735 -0.216 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 7.176 -2.820 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 7.108 -1.282 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.741 -0.572 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.672 0.967 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 4.306 1.677 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.008 0.848 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.971 1.795 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 6.902 3.334 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 8.337 1.085 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 9.635 1.914 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 11.002 1.204 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.406 -0.453 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 7.313 -5.897 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 18.315 -5.423 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 23.806 -6.243 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 25.230 -6.830 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 26.450 -5.890 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 27.874 -6.477 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 67 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 66 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 65 CONECT 9 8 10 CONECT 10 9 11 27 CONECT 11 10 12 23 CONECT 12 11 13 CONECT 13 12 14 19 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 CONECT 18 17 CONECT 19 13 20 21 CONECT 20 19 CONECT 21 19 17 22 CONECT 22 21 CONECT 23 11 24 25 CONECT 24 23 CONECT 25 23 26 51 CONECT 26 25 27 CONECT 27 26 10 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 37 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 30 35 38 CONECT 38 37 39 CONECT 39 38 40 64 CONECT 40 39 41 52 CONECT 41 40 42 48 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 41 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 25 CONECT 52 40 53 CONECT 53 52 54 63 CONECT 54 53 55 CONECT 55 54 56 58 CONECT 56 55 57 CONECT 57 56 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 53 CONECT 64 39 CONECT 65 8 CONECT 66 5 67 CONECT 67 66 2 68 CONECT 68 67 69 CONECT 69 68 MASTER 0 0 0 0 0 0 0 0 69 0 150 0 END SMILES for NP0331563 (Aureoglanduloside A)COC1=CC(\C=C\C(=O)O[C@@H]2[C@H]3CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)\C(=C\C4=CC(OC)=C(O)C(OC)=C4)C4=CC(O)=C(O)C=C4CCO[C@H](O3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=CC=C1O INCHI for NP0331563 (Aureoglanduloside A)InChI=1S/C46H54O23/c1-19-34(52)37(55)38(56)45(65-19)69-41-39(57)44-62-10-9-22-15-26(48)27(49)16-23(22)24(11-21-13-30(60-3)36(54)31(14-21)61-4)43(58)68-42-35(53)28(50)17-63-46(42)64-18-32(66-44)40(41)67-33(51)8-6-20-5-7-25(47)29(12-20)59-2/h5-8,11-16,19,28,32,34-35,37-42,44-50,52-57H,9-10,17-18H2,1-4H3/b8-6+,24-11+/t19-,28+,32+,34-,35-,37+,38+,39+,40+,41+,42+,44+,45-,46-/m0/s1 3D Structure for NP0331563 (Aureoglanduloside A) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C46H54O23 | |||||||||||||||
| Average Mass | 974.9150 Da | |||||||||||||||
| Monoisotopic Mass | 974.30559 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)O[C@@H]2[C@H]3CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)\C(=C\C4=CC(OC)=C(O)C(OC)=C4)C4=CC(O)=C(O)C=C4CCO[C@H](O3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=CC=C1O | |||||||||||||||
| InChI Identifier | InChI=1S/C46H54O23/c1-19-34(52)37(55)38(56)45(65-19)69-41-39(57)44-62-10-9-22-15-26(48)27(49)16-23(22)24(11-21-13-30(60-3)36(54)31(14-21)61-4)43(58)68-42-35(53)28(50)17-63-46(42)64-18-32(66-44)40(41)67-33(51)8-6-20-5-7-25(47)29(12-20)59-2/h5-8,11-16,19,28,32,34-35,37-42,44-50,52-57H,9-10,17-18H2,1-4H3/b8-6+,24-11+/t19-,28+,32+,34-,35-,37+,38+,39+,40+,41+,42+,44+,45-,46-/m0/s1 | |||||||||||||||
| InChI Key | QASUTJBCLFFVRO-ZPXVZAGKSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| ||||||||||||||||
| 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 |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
