Showing NP-Card for Astramalabaricoside F (NP0331228)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-12-21 20:12:34 UTC | |||||||||||||||
| Updated at | 2024-09-03 04:14:58 UTC | |||||||||||||||
| NP-MRD ID | NP0331228 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0109 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Astramalabaricoside F | |||||||||||||||
| Description | Astramalabaricoside F was first documented in 2022 (PMID: 36137221). | |||||||||||||||
| Structure |  MOL for NP0331228 (Astramalabaricoside F)
Mrv1652312212221122D
70 75 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
5.2596 3.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 3.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3043 4.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 5.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 5.4242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6997 6.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 4.7230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8305 4.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 3.9960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6104 3.2948 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
7.2096 -0.3918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3850 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9504 -1.0673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1258 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 -1.7943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9057 -2.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -1.8200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5549 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 -1.1188 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
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
-3.3882 -1.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5345 -0.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 -1.8657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7945 -1.5864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5152 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 -2.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2008 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -2.6776 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
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
11 18 1 0 0 0 0
18 19 1 6 0 0 0
8 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
26 34 1 0 0 0 0
34 35 1 6 0 0 0
4 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 0 0 0 0
2 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
38 46 1 0 0 0 0
46 47 1 1 0 0 0
46 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
44 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 6 0 0 0
53 54 1 1 0 0 0
53 55 1 1 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 6 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
64 70 1 1 0 0 0
M END
3D SDF for NP0331228 (Astramalabaricoside F)
Mrv1652312212221122D
70 75 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
5.2596 3.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 3.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3043 4.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 5.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 5.4242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6997 6.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 4.7230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8305 4.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 3.9960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6104 3.2948 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
7.2096 -0.3918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3850 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9504 -1.0673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1258 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 -1.7943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9057 -2.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -1.8200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5549 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 -1.1188 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
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
-3.3882 -1.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5345 -0.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 -1.8657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7945 -1.5864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5152 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 -2.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2008 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -2.6776 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
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
11 18 1 0 0 0 0
18 19 1 6 0 0 0
8 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
26 34 1 0 0 0 0
34 35 1 6 0 0 0
4 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 0 0 0 0
2 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
38 46 1 0 0 0 0
46 47 1 1 0 0 0
46 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
44 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 6 0 0 0
53 54 1 1 0 0 0
53 55 1 1 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 6 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
64 70 1 1 0 0 0
M END
> <DATABASE_ID>
NP0331228
> <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)(O)CO)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C47H82O20/c1-21(16-24(50)39(59)47(8,61)20-48)10-9-13-46(7,60)38-23(49)17-28-44(5)15-12-29(43(3,4)27(44)11-14-45(28,38)6)66-42-37(67-41-36(58)33(55)30(52)22(2)64-41)34(56)32(54)26(65-42)19-63-40-35(57)31(53)25(51)18-62-40/h10,22-42,48-61H,9,11-20H2,1-8H3/b21-10+/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1
> <INCHI_KEY>
QWSDUVVRXWOJCG-MUNVVXOHSA-N
> <FORMULA>
C47H82O20
> <MOLECULAR_WEIGHT>
967.153
> <EXACT_MASS>
966.53994504
$$$$
PDB for NP0331228 (Astramalabaricoside F)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 9.818 6.054 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 9.090 7.411 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 9.901 8.720 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 9.173 10.077 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.634 10.125 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 6.906 11.482 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 6.823 8.816 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 5.284 8.864 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 7.551 7.459 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 6.739 6.150 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 13.624 4.601 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 14.436 5.910 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 14.352 3.244 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 15.892 3.196 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 13.541 1.935 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 14.269 0.578 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 13.458 -0.731 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 11.919 -0.683 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 11.107 -1.992 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.568 -1.944 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.835 -3.349 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 11.024 -4.658 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 13.375 -3.397 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 14.103 -4.754 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 14.186 -2.088 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 15.725 -2.137 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 8.923 2.079 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.384 2.127 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.573 0.818 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.845 2.175 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.301 -0.539 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 8.029 -1.896 0.000 0.00 0.00 H+0 HETATM 42 C UNK 0 6.490 -1.848 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.950 -1.800 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.222 -0.443 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 3.279 -1.660 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.034 0.866 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 5.762 -0.491 0.000 0.00 0.00 H+0 HETATM 48 C UNK 0 4.039 2.042 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.614 1.460 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 1.305 2.271 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 2.727 -0.076 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 1.307 0.521 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 1.551 -1.070 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.556 0.106 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 2.545 -2.246 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 0.375 -2.064 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.074 -1.543 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.250 -2.537 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.700 -2.016 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.973 -0.500 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.876 -3.010 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.325 -2.488 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.598 -0.973 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.501 -3.483 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.950 -2.961 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.428 -1.512 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -9.471 -4.410 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -10.399 -2.440 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -11.575 -3.434 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -7.228 -4.998 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 40 CONECT 3 2 CONECT 4 2 5 36 CONECT 5 4 6 CONECT 6 5 7 24 CONECT 7 6 8 CONECT 8 7 9 20 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 18 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 11 19 CONECT 19 18 CONECT 20 8 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 6 25 CONECT 25 24 26 CONECT 26 25 27 34 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 26 35 CONECT 35 34 CONECT 36 4 37 CONECT 37 36 38 CONECT 38 37 39 40 46 CONECT 39 38 CONECT 40 38 2 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 46 51 CONECT 45 44 CONECT 46 44 38 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 44 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 CONECT 55 53 CONECT 56 53 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 70 CONECT 65 64 66 67 68 CONECT 66 65 CONECT 67 65 CONECT 68 65 69 CONECT 69 68 CONECT 70 64 MASTER 0 0 0 0 0 0 0 0 70 0 150 0 END SMILES for NP0331228 (Astramalabaricoside F)[H][C@]12C[C@@H](O)[C@@]([H])([C@](C)(O)CC\C=C(/C)C[C@H](O)[C@@H](O)[C@@](C)(O)CO)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0331228 (Astramalabaricoside F)InChI=1S/C47H82O20/c1-21(16-24(50)39(59)47(8,61)20-48)10-9-13-46(7,60)38-23(49)17-28-44(5)15-12-29(43(3,4)27(44)11-14-45(28,38)6)66-42-37(67-41-36(58)33(55)30(52)22(2)64-41)34(56)32(54)26(65-42)19-63-40-35(57)31(53)25(51)18-62-40/h10,22-42,48-61H,9,11-20H2,1-8H3/b21-10+/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 3D Structure for NP0331228 (Astramalabaricoside F) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C47H82O20 | |||||||||||||||
| Average Mass | 967.1530 Da | |||||||||||||||
| Monoisotopic Mass | 966.53995 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)(O)CO)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C47H82O20/c1-21(16-24(50)39(59)47(8,61)20-48)10-9-13-46(7,60)38-23(49)17-28-44(5)15-12-29(43(3,4)27(44)11-14-45(28,38)6)66-42-37(67-41-36(58)33(55)30(52)22(2)64-41)34(56)32(54)26(65-42)19-63-40-35(57)31(53)25(51)18-62-40/h10,22-42,48-61H,9,11-20H2,1-8H3/b21-10+/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 | |||||||||||||||
| InChI Key | QWSDUVVRXWOJCG-MUNVVXOHSA-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 | |||||||||||||||
