Showing NP-Card for Astramalabaricoside A (NP0331240)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-12-21 20:51:43 UTC | |||||||||||||||
| Updated at | 2024-09-03 04:15:00 UTC | |||||||||||||||
| NP-MRD ID | NP0331240 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0121 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Astramalabaricoside A | |||||||||||||||
| Description | Astramalabaricoside A was first documented in 2022 (PMID: 36137221). | |||||||||||||||
| Structure |  MOL for NP0331240 (Astramalabaricoside A)
Mrv1652312212221512D
74 79 0 0 1 0 999 V2000
5.5018 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5672 -1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 0.3867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9950 0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4296 1.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0396 1.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 2.4905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0842 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 2.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7334 3.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6888 1.7377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5134 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2542 1.0365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6442 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4688 0.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9034 0.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7280 0.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1626 1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1180 0.2322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9426 0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6834 -0.4691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0733 -1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8588 -0.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4242 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 -1.8716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6387 -1.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0287 -2.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8533 -2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2433 -3.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5941 -3.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9841 -4.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7695 -3.2998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3349 -4.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3795 -2.5728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5549 -2.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1203 -3.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 -3.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 -3.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1312 1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -0.2887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3012 -1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -0.2372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7565 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 0.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0866 -0.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1640 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 0.7822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6989 1.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -0.0406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.5732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2981 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -2.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0957 -2.9570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9495 -3.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -1.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -2.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
9 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 1 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 1 0 0 0
27 26 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
27 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
4 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
2 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
43 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 6 0 0 0
58 59 1 1 0 0 0
58 60 1 1 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 1 0 0 0 0
67 74 1 6 0 0 0
M END
3D SDF for NP0331240 (Astramalabaricoside A)
Mrv1652312212221512D
74 79 0 0 1 0 999 V2000
5.5018 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5672 -1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 0.3867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9950 0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4296 1.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0396 1.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4742 2.4905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0842 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 2.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7334 3.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6888 1.7377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5134 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2542 1.0365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6442 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4688 0.2837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9034 0.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7280 0.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1626 1.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1180 0.2322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9426 0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6834 -0.4691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0733 -1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8588 -0.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4242 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 -1.8716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6387 -1.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0287 -2.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8533 -2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2433 -3.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5941 -3.3256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9841 -4.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7695 -3.2998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3349 -4.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3795 -2.5728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5549 -2.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1203 -3.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 -3.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 -3.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1312 1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -0.2887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3012 -1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -0.2372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7565 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 0.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0866 -0.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1640 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 0.7822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6989 1.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -0.0406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.5732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2981 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -2.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0957 -2.9570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9495 -3.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -2.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -1.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -2.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
9 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 6 0 0 0
13 15 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 1 0 0 0
17 16 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 1 0 0 0
27 26 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
27 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
4 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
2 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
43 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 6 0 0 0
58 59 1 1 0 0 0
58 60 1 1 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 1 0 0 0 0
67 74 1 6 0 0 0
M END
> <DATABASE_ID>
NP0331240
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@H](O)[C@@]([H])([C@](C)(O)CC\C=C(/C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C50H87NO20/c1-22(18-26(56)42(63)47(6,7)64)12-11-15-50(10,65)41-25(55)19-30-48(8)17-14-31(46(4,5)29(48)13-16-49(30,41)9)69-45-40(38(62)35(59)28(21-53)68-45)71-44-39(37(61)33(57)23(2)66-44)70-43-32(51-24(3)54)36(60)34(58)27(20-52)67-43/h12,23,25-45,52-53,55-65H,11,13-21H2,1-10H3,(H,51,54)/b22-12+/t23-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+/m0/s1
> <INCHI_KEY>
GUMGAFHLJDJIPZ-AZHQHPACSA-N
> <FORMULA>
C50H87NO20
> <MOLECULAR_WEIGHT>
1022.233
> <EXACT_MASS>
1021.582144205
$$$$
PDB for NP0331240 (Astramalabaricoside A)HEADER PROTEIN 21-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-DEC-22 0 HETATM 1 C UNK 0 10.270 -1.159 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.840 -0.587 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.525 -2.095 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.651 0.722 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 11.191 0.674 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 12.002 1.983 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 11.274 3.340 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 12.085 4.649 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.357 6.006 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 12.168 7.315 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 13.624 4.601 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 14.436 5.910 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 14.352 3.244 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 15.892 3.196 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 13.541 1.935 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 14.269 0.578 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.808 0.530 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 16.620 1.839 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 18.159 1.790 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 18.970 3.099 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.887 0.433 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 20.426 0.385 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 18.076 -0.876 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 18.804 -2.233 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 16.536 -0.828 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 15.725 -2.137 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 16.453 -3.494 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 17.992 -3.542 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 18.720 -4.899 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.260 -4.947 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 20.988 -6.304 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 17.909 -6.208 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.637 -7.565 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 16.370 -6.160 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 15.558 -7.469 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 15.642 -4.803 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 14.103 -4.754 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 13.291 -6.063 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.019 -7.421 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 11.752 -6.015 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 8.923 2.079 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.384 2.127 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.573 0.818 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.845 2.175 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.301 -0.539 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 8.029 -1.896 0.000 0.00 0.00 H+0 HETATM 47 C UNK 0 6.490 -1.848 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.950 -1.800 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.222 -0.443 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.279 -1.660 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.034 0.866 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 5.762 -0.491 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 4.039 2.042 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.614 1.460 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 1.305 2.271 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 2.727 -0.076 0.000 0.00 0.00 C+0 HETATM 57 H UNK 0 1.307 0.521 0.000 0.00 0.00 H+0 HETATM 58 C UNK 0 1.551 -1.070 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.556 0.106 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 2.545 -2.246 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 0.375 -2.064 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.074 -1.543 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.250 -2.537 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.700 -2.016 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.973 -0.500 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.876 -3.010 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.603 -4.525 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.779 -5.520 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.506 -7.035 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.228 -4.998 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.677 -4.477 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.706 -3.549 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -7.749 -6.447 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.154 -5.047 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 45 CONECT 3 2 CONECT 4 2 5 41 CONECT 5 4 6 CONECT 6 5 7 15 CONECT 7 6 8 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 CONECT 11 8 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 6 16 CONECT 16 15 17 CONECT 17 16 18 25 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 17 26 CONECT 26 25 27 CONECT 27 26 28 36 CONECT 28 27 29 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 27 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 4 42 CONECT 42 41 43 CONECT 43 42 44 45 51 CONECT 44 43 CONECT 45 43 2 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 51 56 CONECT 50 49 CONECT 51 49 43 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 49 57 58 CONECT 57 56 CONECT 58 56 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 74 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 73 CONECT 71 70 CONECT 72 70 CONECT 73 70 CONECT 74 67 MASTER 0 0 0 0 0 0 0 0 74 0 158 0 END SMILES for NP0331240 (Astramalabaricoside A)[H][C@]12C[C@@H](O)[C@@]([H])([C@](C)(O)CC\C=C(/C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O INCHI for NP0331240 (Astramalabaricoside A)InChI=1S/C50H87NO20/c1-22(18-26(56)42(63)47(6,7)64)12-11-15-50(10,65)41-25(55)19-30-48(8)17-14-31(46(4,5)29(48)13-16-49(30,41)9)69-45-40(38(62)35(59)28(21-53)68-45)71-44-39(37(61)33(57)23(2)66-44)70-43-32(51-24(3)54)36(60)34(58)27(20-52)67-43/h12,23,25-45,52-53,55-65H,11,13-21H2,1-10H3,(H,51,54)/b22-12+/t23-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+/m0/s1 3D Structure for NP0331240 (Astramalabaricoside A) | 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| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C50H87NO20 | |||||||||||||||
| Average Mass | 1022.2330 Da | |||||||||||||||
| Monoisotopic Mass | 1021.58214 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12C[C@@H](O)[C@@]([H])([C@](C)(O)CC\C=C(/C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C50H87NO20/c1-22(18-26(56)42(63)47(6,7)64)12-11-15-50(10,65)41-25(55)19-30-48(8)17-14-31(46(4,5)29(48)13-16-49(30,41)9)69-45-40(38(62)35(59)28(21-53)68-45)71-44-39(37(61)33(57)23(2)66-44)70-43-32(51-24(3)54)36(60)34(58)27(20-52)67-43/h12,23,25-45,52-53,55-65H,11,13-21H2,1-10H3,(H,51,54)/b22-12+/t23-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+/m0/s1 | |||||||||||||||
| InChI Key | GUMGAFHLJDJIPZ-AZHQHPACSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
