Showing NP-Card for Astramalabaricoside C (NP0331236)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-12-21 20:40:57 UTC | |||||||||||||||
| Updated at | 2024-09-03 04:15:00 UTC | |||||||||||||||
| NP-MRD ID | NP0331236 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0117 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Astramalabaricoside C | |||||||||||||||
| Description | Astramalabaricoside C was first documented in 2022 (PMID: 36137221). | |||||||||||||||
| Structure |  MOL for NP0331236 (Astramalabaricoside C)
Mrv1652312212221402D
92 99 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
4.0450 3.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 4.7230 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
4.9143 5.3985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3489 6.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 4.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1289 4.6457 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
8.7249 -4.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5495 -4.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9395 -5.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5049 -6.1821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8949 -6.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6803 -6.1563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2457 -6.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2903 -5.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4657 -5.4035 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 2 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
-3.0957 -2.9570 0.0000 C 0 0 1 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
-2.9495 -3.7689 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 6 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 1 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
11 18 1 0 0 0 0
18 19 1 1 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 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
26 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 6 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
45 52 1 0 0 0 0
52 53 1 1 0 0 0
43 54 1 0 0 0 0
36 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
4 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 6 0 0 0
61 63 1 0 0 0 0
2 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
61 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 6 0 0 0
72 74 1 0 0 0 0
67 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
76 77 1 1 0 0 0
76 78 1 1 0 0 0
76 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
88 91 1 0 0 0 0
87 92 1 6 0 0 0
M END
3D SDF for NP0331236 (Astramalabaricoside C)
Mrv1652312212221402D
92 99 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
4.0450 3.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 4.7230 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
4.9143 5.3985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3489 6.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 4.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1289 4.6457 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
8.7249 -4.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5495 -4.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9395 -5.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5049 -6.1821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8949 -6.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6803 -6.1563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2457 -6.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2903 -5.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4657 -5.4035 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 2 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
-3.0957 -2.9570 0.0000 C 0 0 1 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
-2.9495 -3.7689 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 6 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 1 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
11 18 1 0 0 0 0
18 19 1 1 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 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
26 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 6 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
45 52 1 0 0 0 0
52 53 1 1 0 0 0
43 54 1 0 0 0 0
36 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
4 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 6 0 0 0
61 63 1 0 0 0 0
2 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
61 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 6 0 0 0
72 74 1 0 0 0 0
67 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
76 77 1 1 0 0 0
76 78 1 1 0 0 0
76 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
88 91 1 0 0 0 0
87 92 1 6 0 0 0
M END
> <DATABASE_ID>
NP0331236
> <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]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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/b24-12+/t25-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58-,59+,60+/m0/s1
> <INCHI_KEY>
PHXBXHJKJIBTPI-JXKDWVKMSA-N
> <FORMULA>
C60H103NO28
> <MOLECULAR_WEIGHT>
1286.463
> <EXACT_MASS>
1285.666661681
$$$$
PDB for NP0331236 (Astramalabaricoside C)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 7.551 7.459 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 6.823 8.816 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 9.173 10.077 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.985 11.386 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 9.901 8.720 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 11.441 8.672 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 15.808 0.530 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 16.620 1.839 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 18.159 1.790 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.970 3.099 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.887 0.433 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 20.426 0.385 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 18.076 -0.876 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.804 -2.233 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 16.536 -0.828 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 16.453 -3.494 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 17.992 -3.542 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 18.720 -4.899 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.260 -4.947 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 20.988 -6.304 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 17.909 -6.208 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 18.637 -7.565 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 16.370 -6.160 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 15.558 -7.469 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 16.286 -8.826 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 17.826 -8.874 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 18.554 -10.231 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.742 -11.540 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 18.470 -12.897 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 16.203 -11.492 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 15.392 -12.801 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 15.475 -10.135 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 13.936 -10.087 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 15.642 -4.803 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 14.103 -4.754 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 13.291 -6.063 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 14.019 -7.421 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 11.752 -6.015 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 8.923 2.079 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.384 2.127 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.573 0.818 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.845 2.175 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 7.301 -0.539 0.000 0.00 0.00 C+0 HETATM 64 H UNK 0 8.029 -1.896 0.000 0.00 0.00 H+0 HETATM 65 C UNK 0 6.490 -1.848 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.950 -1.800 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.222 -0.443 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 3.279 -1.660 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.034 0.866 0.000 0.00 0.00 C+0 HETATM 70 H UNK 0 5.762 -0.491 0.000 0.00 0.00 H+0 HETATM 71 C UNK 0 4.039 2.042 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.614 1.460 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 1.305 2.271 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.727 -0.076 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 1.307 0.521 0.000 0.00 0.00 H+0 HETATM 76 C UNK 0 1.551 -1.070 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.556 0.106 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 2.545 -2.246 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 0.375 -2.064 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.074 -1.543 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.250 -2.537 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.700 -2.016 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.973 -0.500 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.876 -3.010 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.603 -4.525 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.154 -5.047 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -5.779 -5.520 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.228 -4.998 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -8.677 -4.477 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -6.706 -3.549 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -7.749 -6.447 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.506 -7.035 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 63 CONECT 3 2 CONECT 4 2 5 59 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 36 CONECT 36 35 37 54 CONECT 37 36 38 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 54 CONECT 44 43 45 CONECT 45 44 46 52 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 45 53 CONECT 53 52 CONECT 54 43 36 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 4 60 CONECT 60 59 61 CONECT 61 60 62 63 69 CONECT 62 61 CONECT 63 61 2 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 CONECT 67 66 68 69 74 CONECT 68 67 CONECT 69 67 61 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 67 75 76 CONECT 75 74 CONECT 76 74 77 78 79 CONECT 77 76 CONECT 78 76 CONECT 79 76 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 92 CONECT 88 87 89 90 91 CONECT 89 88 CONECT 90 88 CONECT 91 88 CONECT 92 87 MASTER 0 0 0 0 0 0 0 0 92 0 198 0 END SMILES for NP0331236 (Astramalabaricoside C)[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]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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O INCHI for NP0331236 (Astramalabaricoside C)InChI=1S/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/b24-12+/t25-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58-,59+,60+/m0/s1 3D Structure for NP0331236 (Astramalabaricoside C) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C60H103NO28 | |||||||||||||||
| Average Mass | 1286.4630 Da | |||||||||||||||
| Monoisotopic Mass | 1285.66666 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]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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/b24-12+/t25-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58-,59+,60+/m0/s1 | |||||||||||||||
| InChI Key | PHXBXHJKJIBTPI-JXKDWVKMSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| 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 | |||||||||||||||
