Showing NP-Card for Massularoside E (NP0352134)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-01-21 19:45:56 UTC | |||||||||||||||
| Updated at | 2026-05-24 03:35:12 UTC | |||||||||||||||
| NP-MRD ID | NP0352134 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/5217 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Massularoside E | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0352134 (Massularoside E)
Mrv2104 02192317012D
69 76 0 0 1 0 999 V2000
3.8136 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 0.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1763 0.7954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 1.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1763 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 1.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5263 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 0.7954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7013 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4763 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9750 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1263 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3638 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2205 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1390 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2823 -0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8388 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2513 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8388 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2513 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2513 -3.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0763 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -4.2059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3138 -4.2059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7263 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7263 -4.9204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5513 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 -5.6349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7263 -6.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -5.6349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0763 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0763 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8388 -4.2059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2513 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -4.2059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6013 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6013 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3638 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1263 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7138 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -2.7770 0.0000 C 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 0 0 0 0
6 5 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 6 0 0 0
12 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
17 18 1 0 0 0 0
16 19 1 0 0 0 0
9 19 1 0 0 0 0
7 20 2 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 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
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 6 0 0 0
32 33 1 0 0 0 0
30 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
37 36 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
37 42 1 0 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
44 53 1 0 0 0 0
42 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
36 59 1 0 0 0 0
34 60 1 0 0 0 0
60 61 1 0 0 0 0
62 61 1 0 0 0 0
62 29 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
25 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
23 67 1 0 0 0 0
67 68 1 0 0 0 0
6 68 1 0 0 0 0
68 69 1 0 0 0 0
2 69 1 0 0 0 0
M END
3D SDF for NP0352134 (Massularoside E)
Mrv2104 02192317012D
69 76 0 0 1 0 999 V2000
3.8136 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -3.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 0.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1763 0.7954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 1.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1763 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 1.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5263 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 0.7954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7013 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -1.3480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4763 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9750 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1263 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3638 -1.3480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2205 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1390 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2823 -0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8388 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2513 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8388 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2513 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2513 -3.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0763 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -4.2059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3138 -4.2059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7263 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7263 -4.9204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5513 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3138 -5.6349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7263 -6.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -5.6349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0763 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0763 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8388 -4.2059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2513 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0138 -4.2059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6013 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6013 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3638 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1263 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7138 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -2.7770 0.0000 C 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 0 0 0 0
6 5 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
10 12 1 0 0 0 0
12 13 1 6 0 0 0
12 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
17 18 1 0 0 0 0
16 19 1 0 0 0 0
9 19 1 0 0 0 0
7 20 2 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 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
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 6 0 0 0
32 33 1 0 0 0 0
30 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
37 36 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
37 42 1 0 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
44 53 1 0 0 0 0
42 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
36 59 1 0 0 0 0
34 60 1 0 0 0 0
60 61 1 0 0 0 0
62 61 1 0 0 0 0
62 29 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
25 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
23 67 1 0 0 0 0
67 68 1 0 0 0 0
6 68 1 0 0 0 0
68 69 1 0 0 0 0
2 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CO)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C50H81NO18/c1-23-33(56)36(59)38(61)42(64-23)68-40-32(51-24(2)55)41(65-28(21-53)35(40)58)67-31-12-13-46(5)29(47(31,6)22-54)11-14-49(8)30(46)10-9-25-26-19-45(3,4)15-17-50(26,18-16-48(25,49)7)44(63)69-43-39(62)37(60)34(57)27(20-52)66-43/h9,23,26-43,52-54,56-62H,10-22H2,1-8H3,(H,51,55)/t23-,26?,27+,28+,29?,30?,31-,32+,33-,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1
> <INCHI_KEY>
VRVDQJYDTZDKCQ-QEFLDGGLSA-N
> <FORMULA>
C50H81NO18
> <MOLECULAR_WEIGHT>
984.187
> <EXACT_MASS>
983.545364772
$$$$
PDB for NP0352134 (Massularoside E)HEADER PROTEIN 19-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-FEB-23 0 HETATM 1 C UNK 0 7.119 -5.710 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.566 -5.184 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.833 -6.700 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.796 -3.850 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.566 -2.516 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.106 -2.516 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.336 -1.183 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 7.796 -1.183 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 7.026 0.151 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.796 1.485 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 9.336 1.485 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.026 2.818 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 7.796 4.152 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 5.486 2.818 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 4.716 4.152 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 4.716 1.485 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.176 1.485 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 2.406 2.818 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 5.486 0.151 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 10.106 0.151 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 10.876 -1.183 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.416 -1.183 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.186 -2.516 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.956 -1.183 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 14.726 -2.516 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.887 -0.985 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.496 -1.183 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.036 -1.183 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.806 -2.516 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 19.346 -2.516 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 19.078 -1.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.793 -1.990 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 21.060 -0.473 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 20.116 -3.850 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 21.656 -3.850 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 22.426 -5.184 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.966 -5.184 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 24.736 -3.850 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 23.966 -2.516 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 22.426 -2.516 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 24.736 -1.183 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 24.736 -6.517 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 26.276 -6.517 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 27.046 -7.851 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.586 -7.851 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 29.356 -6.517 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 29.356 -9.185 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 30.896 -9.185 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 28.586 -10.518 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 29.356 -11.852 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 27.046 -10.518 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.276 -11.852 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 26.276 -9.185 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 23.966 -7.851 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 24.736 -9.185 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 22.426 -7.851 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.656 -9.185 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 20.116 -9.185 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 21.656 -6.517 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 19.346 -5.184 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.806 -5.184 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.036 -3.850 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 16.266 -5.184 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 15.496 -3.850 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.726 -5.184 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 13.186 -5.184 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 12.416 -3.850 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.876 -3.850 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 10.106 -5.184 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 69 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 21 68 CONECT 7 6 8 20 CONECT 8 7 9 CONECT 9 8 10 19 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 19 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 9 CONECT 20 7 CONECT 21 6 22 CONECT 22 21 23 CONECT 23 22 24 25 67 CONECT 24 23 CONECT 25 23 26 27 64 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 62 CONECT 30 29 31 32 34 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 CONECT 34 30 35 60 CONECT 35 34 36 CONECT 36 35 37 59 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 37 43 54 CONECT 43 42 44 CONECT 44 43 45 53 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 44 CONECT 54 42 55 56 CONECT 55 54 CONECT 56 54 57 59 CONECT 57 56 58 CONECT 58 57 CONECT 59 56 36 CONECT 60 34 61 CONECT 61 60 62 CONECT 62 61 29 63 64 CONECT 63 62 CONECT 64 62 25 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 23 68 CONECT 68 67 6 69 CONECT 69 68 2 MASTER 0 0 0 0 0 0 0 0 69 0 152 0 END SMILES for NP0352134 (Massularoside E)C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CO)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0352134 (Massularoside E)InChI=1S/C50H81NO18/c1-23-33(56)36(59)38(61)42(64-23)68-40-32(51-24(2)55)41(65-28(21-53)35(40)58)67-31-12-13-46(5)29(47(31,6)22-54)11-14-49(8)30(46)10-9-25-26-19-45(3,4)15-17-50(26,18-16-48(25,49)7)44(63)69-43-39(62)37(60)34(57)27(20-52)66-43/h9,23,26-43,52-54,56-62H,10-22H2,1-8H3,(H,51,55)/t23-,26?,27+,28+,29?,30?,31-,32+,33-,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1 3D Structure for NP0352134 (Massularoside E) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C50H81NO18 | |||||||||||||||
| Average Mass | 984.1870 Da | |||||||||||||||
| Monoisotopic Mass | 983.54536 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CO)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C50H81NO18/c1-23-33(56)36(59)38(61)42(64-23)68-40-32(51-24(2)55)41(65-28(21-53)35(40)58)67-31-12-13-46(5)29(47(31,6)22-54)11-14-49(8)30(46)10-9-25-26-19-45(3,4)15-17-50(26,18-16-48(25,49)7)44(63)69-43-39(62)37(60)34(57)27(20-52)66-43/h9,23,26-43,52-54,56-62H,10-22H2,1-8H3,(H,51,55)/t23-,26?,27+,28+,29?,30?,31-,32+,33-,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1 | |||||||||||||||
| InChI Key | VRVDQJYDTZDKCQ-QEFLDGGLSA-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 | ||||||||||||||||
