Showing NP-Card for Mabioside E (NP0334053)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:50:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:50:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334053 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mabioside E | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Constituent of Colubrina elliptica (mabi). Mabioside E is found in beverages. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334053 (Mabioside E)
Mrv2104 05252300222D
93101 0 0 1 0 999 V2000
-1.3530 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4162 0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5530 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7802 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1000 -0.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2098 0.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8197 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 -2.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9622 0.0365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0029 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 1.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0178 1.4090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6017 -1.0591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5593 -2.5706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2854 -1.8211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0575 -1.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4674 -1.9282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3738 -1.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8279 -0.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6459 -0.7255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3261 -0.1776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3901 0.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9657 -1.2733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1918 -1.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6424 0.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8209 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 0.9180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3669 1.4658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8402 0.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4622 1.5214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1873 1.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6970 -3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0965 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 2.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4197 -0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2430 -3.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7871 -2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1511 -2.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 -0.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5116 -1.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -1.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2819 -0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6936 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4604 0.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1407 1.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1476 -1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5081 -0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 1.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 -0.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 -1.2230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.5982 0.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 0.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 0.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1953 -2.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2785 0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 1.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8244 0.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 2.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9180 -0.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 -3.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9691 -2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 -1.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6494 -2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6901 -0.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0098 -0.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4639 -0.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1442 -0.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 1.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7837 -1.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8755 -1.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9587 1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 20 1 0 0 0 0
21 3 1 0 0 0 0
4 43 1 0 0 0 0
5 43 1 0 0 0 0
44 6 1 6 0 0 0
45 7 1 6 0 0 0
46 8 1 1 0 0 0
9 10 1 0 0 0 0
22 9 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
28 12 1 0 0 0 0
44 13 1 0 0 0 0
45 14 1 0 0 0 0
15 23 1 0 0 0 0
46 15 1 0 0 0 0
24 16 1 0 0 0 0
16 49 1 0 0 0 0
25 17 1 0 0 0 0
17 50 1 0 0 0 0
47 18 1 6 0 0 0
48 18 1 6 0 0 0
47 19 1 0 0 0 0
19 62 1 0 0 0 0
29 20 1 0 0 0 0
21 72 1 6 0 0 0
30 21 1 0 0 0 0
21 63 1 0 0 0 0
22 73 1 1 0 0 0
39 22 1 0 0 0 0
22 47 1 0 0 0 0
23 74 1 0 0 0 0
29 23 1 0 0 0 0
23 69 1 0 0 0 0
24 75 1 1 0 0 0
31 24 1 0 0 0 0
24 64 1 0 0 0 0
25 76 1 1 0 0 0
37 25 1 0 0 0 0
25 65 1 0 0 0 0
26 77 1 0 0 0 0
26 43 1 0 0 0 0
44 26 1 0 0 0 0
27 78 1 0 0 0 0
44 27 1 0 0 0 0
45 27 1 0 0 0 0
28 79 1 6 0 0 0
28 43 1 0 0 0 0
28 66 1 0 0 0 0
29 80 1 6 0 0 0
29 51 1 0 0 0 0
30 81 1 1 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 82 1 6 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 83 1 6 0 0 0
32 34 1 0 0 0 0
32 54 1 0 0 0 0
33 84 1 1 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 85 1 6 0 0 0
34 40 1 0 0 0 0
34 56 1 0 0 0 0
35 86 1 6 0 0 0
35 41 1 0 0 0 0
35 57 1 0 0 0 0
36 87 1 1 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 58 1 0 0 0 0
37 88 1 6 0 0 0
37 67 1 0 0 0 0
38 89 1 6 0 0 0
38 42 1 0 0 0 0
38 68 1 0 0 0 0
39 90 1 6 0 0 0
39 46 1 0 0 0 0
39 48 1 0 0 0 0
40 91 1 1 0 0 0
40 63 1 0 0 0 0
40 67 1 0 0 0 0
41 92 1 1 0 0 0
41 64 1 0 0 0 0
41 68 1 0 0 0 0
42 93 1 1 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
47 45 1 0 0 0 0
46 70 1 6 0 0 0
48 62 1 0 0 0 0
48 69 1 0 0 0 0
59 71 1 0 0 0 0
60 71 2 0 0 0 0
61 71 2 0 0 0 0
70 71 1 0 0 0 0
M END
3D SDF for NP0334053 (Mabioside E)
Mrv2104 05252300222D
93101 0 0 1 0 999 V2000
-1.3530 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4162 0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5530 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 0.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -3.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7802 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1000 -0.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2098 0.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8197 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 -2.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9622 0.0365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0029 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 1.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0178 1.4090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6017 -1.0591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5593 -2.5706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2854 -1.8211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0575 -1.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4674 -1.9282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3738 -1.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8279 -0.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6459 -0.7255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3261 -0.1776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3901 0.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9657 -1.2733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1918 -1.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6424 0.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8209 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 0.9180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3669 1.4658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8402 0.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4622 1.5214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1873 1.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6970 -3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0965 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 2.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4197 -0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2430 -3.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7871 -2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1511 -2.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 -0.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5116 -1.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -1.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2819 -0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6936 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4604 0.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1407 1.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1476 -1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5081 -0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 1.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 -0.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 -1.2230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.5982 0.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 0.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 0.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1953 -2.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2785 0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 1.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8244 0.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 2.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9180 -0.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0610 -3.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9691 -2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 -1.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6494 -2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6901 -0.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0098 -0.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4639 -0.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1442 -0.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 1.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7837 -1.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8755 -1.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9587 1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 20 1 0 0 0 0
21 3 1 0 0 0 0
4 43 1 0 0 0 0
5 43 1 0 0 0 0
44 6 1 6 0 0 0
45 7 1 6 0 0 0
46 8 1 1 0 0 0
9 10 1 0 0 0 0
22 9 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
28 12 1 0 0 0 0
44 13 1 0 0 0 0
45 14 1 0 0 0 0
15 23 1 0 0 0 0
46 15 1 0 0 0 0
24 16 1 0 0 0 0
16 49 1 0 0 0 0
25 17 1 0 0 0 0
17 50 1 0 0 0 0
47 18 1 6 0 0 0
48 18 1 6 0 0 0
47 19 1 0 0 0 0
19 62 1 0 0 0 0
29 20 1 0 0 0 0
21 72 1 6 0 0 0
30 21 1 0 0 0 0
21 63 1 0 0 0 0
22 73 1 1 0 0 0
39 22 1 0 0 0 0
22 47 1 0 0 0 0
23 74 1 0 0 0 0
29 23 1 0 0 0 0
23 69 1 0 0 0 0
24 75 1 1 0 0 0
31 24 1 0 0 0 0
24 64 1 0 0 0 0
25 76 1 1 0 0 0
37 25 1 0 0 0 0
25 65 1 0 0 0 0
26 77 1 0 0 0 0
26 43 1 0 0 0 0
44 26 1 0 0 0 0
27 78 1 0 0 0 0
44 27 1 0 0 0 0
45 27 1 0 0 0 0
28 79 1 6 0 0 0
28 43 1 0 0 0 0
28 66 1 0 0 0 0
29 80 1 6 0 0 0
29 51 1 0 0 0 0
30 81 1 1 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 82 1 6 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 83 1 6 0 0 0
32 34 1 0 0 0 0
32 54 1 0 0 0 0
33 84 1 1 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 85 1 6 0 0 0
34 40 1 0 0 0 0
34 56 1 0 0 0 0
35 86 1 6 0 0 0
35 41 1 0 0 0 0
35 57 1 0 0 0 0
36 87 1 1 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 58 1 0 0 0 0
37 88 1 6 0 0 0
37 67 1 0 0 0 0
38 89 1 6 0 0 0
38 42 1 0 0 0 0
38 68 1 0 0 0 0
39 90 1 6 0 0 0
39 46 1 0 0 0 0
39 48 1 0 0 0 0
40 91 1 1 0 0 0
40 63 1 0 0 0 0
40 67 1 0 0 0 0
41 92 1 1 0 0 0
41 64 1 0 0 0 0
41 68 1 0 0 0 0
42 93 1 1 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
47 45 1 0 0 0 0
46 70 1 6 0 0 0
48 62 1 0 0 0 0
48 69 1 0 0 0 0
59 71 1 0 0 0 0
60 71 2 0 0 0 0
61 71 2 0 0 0 0
70 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334053
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@](O)(C(C)=C)C1([H])C[C@@](C)(OS(O)(=O)=O)[C@]2([H])[C@@]3([H])CCC4([H])[C@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O[C@]7([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)C5([H])CC[C@]4(C)[C@]33CO[C@]2(C3)O1
> <INCHI_IDENTIFIER>
InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22+,23?,24+,25+,26?,27?,28-,29+,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,44+,45-,46+,47+,48+/m0/s1
> <INCHI_KEY>
WESPIIDSVYCNKJ-WWNNNHMNSA-N
> <FORMULA>
C48H78O22S
> <MOLECULAR_WEIGHT>
1039.19
> <EXACT_MASS>
1038.470545326
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
107.43459550304533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,2S,7S,10S,14R,15S,16R,20R)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid
> <JCHEM_LOGP>
-0.3062232386666672
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.879100709419514
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3916051190543461
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608900962
> <JCHEM_POLAR_SURFACE_AREA>
339.7400000000001
> <JCHEM_REFRACTIVITY>
240.78840000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,7S,10S,14R,15S,16R,20R)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334053 (Mabioside E)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 -2.526 1.877 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.594 0.038 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 23.177 0.668 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.099 4.046 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.270 4.805 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.025 0.291 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.336 4.043 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.730 -0.464 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.910 -0.004 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.453 0.110 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.269 4.358 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.079 0.691 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.552 0.491 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.742 4.159 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.953 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.707 -5.821 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.123 0.268 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.912 3.814 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.687 4.379 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.029 1.515 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 22.587 -0.755 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.992 1.332 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.530 2.268 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.771 -4.599 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.596 0.068 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.205 3.136 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.088 1.514 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.669 2.113 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.033 2.630 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.523 -1.977 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.244 -4.798 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.933 -3.399 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.307 -3.576 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 21.406 -3.599 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.898 -2.154 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 16.479 -1.554 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.006 -1.354 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.542 -0.332 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.462 1.528 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.469 -2.377 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.425 -1.954 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 16.133 1.091 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.732 3.336 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.615 1.714 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.151 2.736 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.435 0.369 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.463 2.840 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.083 3.144 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 16.234 -5.621 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 20.713 1.690 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -0.401 4.108 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 25.050 -1.777 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 11.654 -6.221 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 23.869 -4.622 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 9.780 -3.776 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 20.815 -5.022 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 10.961 -0.931 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 15.888 -2.976 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.472 -3.190 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 4.962 -1.376 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 4.624 -3.528 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 5.102 4.842 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 21.060 -0.954 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 14.361 -3.176 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 17.659 1.291 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 15.196 2.313 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 18.942 -2.577 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 14.015 -0.531 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 2.586 3.402 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 2.810 -1.038 0.000 0.00 0.00 O+0 HETATM 71 S UNK 0 3.717 -2.283 0.000 0.00 0.00 S+0 HETATM 72 H UNK 0 21.650 0.468 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 5.189 0.017 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 0.462 1.159 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 15.298 -4.399 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 19.186 1.490 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 11.796 4.558 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 9.678 2.936 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 14.606 0.891 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 1.095 3.745 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 24.114 -0.555 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 13.181 -6.021 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 22.342 -4.822 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 10.371 -2.353 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 19.879 -3.799 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 12.488 -0.731 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 14.952 -1.754 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 19.533 -1.154 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 17.069 -0.132 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 2.969 1.905 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 21.996 -2.177 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 12.834 -3.376 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 16.723 2.513 0.000 0.00 0.00 H+0 CONECT 1 20 CONECT 2 20 CONECT 3 21 CONECT 4 43 CONECT 5 43 CONECT 6 44 CONECT 7 45 CONECT 8 46 CONECT 9 10 22 CONECT 10 9 27 CONECT 11 14 26 CONECT 12 13 28 CONECT 13 12 44 CONECT 14 11 45 CONECT 15 23 46 CONECT 16 24 49 CONECT 17 25 50 CONECT 18 47 48 CONECT 19 47 62 CONECT 20 1 2 29 CONECT 21 3 72 30 63 CONECT 22 9 73 39 47 CONECT 23 15 74 29 69 CONECT 24 16 75 31 64 CONECT 25 17 76 37 65 CONECT 26 11 77 43 44 CONECT 27 10 78 44 45 CONECT 28 12 79 43 66 CONECT 29 20 23 80 51 CONECT 30 21 81 32 52 CONECT 31 24 82 33 53 CONECT 32 30 83 34 54 CONECT 33 31 84 35 55 CONECT 34 32 85 40 56 CONECT 35 33 86 41 57 CONECT 36 87 37 38 58 CONECT 37 25 36 88 67 CONECT 38 36 89 42 68 CONECT 39 22 90 46 48 CONECT 40 34 91 63 67 CONECT 41 35 92 64 68 CONECT 42 38 93 65 66 CONECT 43 4 5 26 28 CONECT 44 6 13 26 27 CONECT 45 7 14 27 47 CONECT 46 8 15 39 70 CONECT 47 18 19 22 45 CONECT 48 18 39 62 69 CONECT 49 16 CONECT 50 17 CONECT 51 29 CONECT 52 30 CONECT 53 31 CONECT 54 32 CONECT 55 33 CONECT 56 34 CONECT 57 35 CONECT 58 36 CONECT 59 71 CONECT 60 71 CONECT 61 71 CONECT 62 19 48 CONECT 63 21 40 CONECT 64 24 41 CONECT 65 25 42 CONECT 66 28 42 CONECT 67 37 40 CONECT 68 38 41 CONECT 69 23 48 CONECT 70 46 71 CONECT 71 59 60 61 70 CONECT 72 21 CONECT 73 22 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 28 CONECT 80 29 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 35 CONECT 87 36 CONECT 88 37 CONECT 89 38 CONECT 90 39 CONECT 91 40 CONECT 92 41 CONECT 93 42 MASTER 0 0 0 0 0 0 0 0 93 0 202 0 END SMILES for NP0334053 (Mabioside E)[H][C@@](O)(C(C)=C)C1([H])C[C@@](C)(OS(O)(=O)=O)[C@]2([H])[C@@]3([H])CCC4([H])[C@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O[C@]7([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)C5([H])CC[C@]4(C)[C@]33CO[C@]2(C3)O1 INCHI for NP0334053 (Mabioside E)InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22+,23?,24+,25+,26?,27?,28-,29+,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,44+,45-,46+,47+,48+/m0/s1 3D Structure for NP0334053 (Mabioside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H78O22S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1039.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1038.47055 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,2S,7S,10S,14R,15S,16R,20R)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,2S,7S,10S,14R,15S,16R,20R)-18-[(1R)-1-hydroxy-2-methylprop-2-en-1-yl]-7-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(C(C)=C)C1([H])C[C@@](C)(OS(O)(=O)=O)[C@]2([H])[C@@]3([H])CCC4([H])[C@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O[C@]7([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)C5([H])CC[C@]4(C)[C@]33CO[C@]2(C3)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22+,23?,24+,25+,26?,27?,28-,29+,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,44+,45-,46+,47+,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WESPIIDSVYCNKJ-WWNNNHMNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
