Showing NP-Card for Rotundioside B (NP0052097)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-27 23:16:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-27 23:16:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0052097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Rotundioside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rotundioside B is found in Bupleurum rotundifolium . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0052097 (Rotundioside B)
Mrv1652304282201162D
81 89 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9480 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -7.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1855 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 1.5395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
7 14 1 6 0 0 0
15 12 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 6 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 1 0 0 0
34 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 1 0 0 0
47 46 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
58 63 1 6 0 0 0
57 64 1 1 0 0 0
56 65 1 6 0 0 0
50 66 1 6 0 0 0
49 67 1 1 0 0 0
48 68 1 6 0 0 0
31 69 1 6 0 0 0
30 70 1 1 0 0 0
29 71 1 6 0 0 0
11 72 1 1 0 0 0
8 73 1 6 0 0 0
5 74 1 6 0 0 0
3 75 1 0 0 0 0
3 76 1 0 0 0 0
2 77 1 6 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 2 0 0 0 0
78 81 1 0 0 0 0
M CHG 1 81 -1
M END
3D MOL for NP0052097 (Rotundioside B)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
5.3688 2.0305 -4.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 2.2688 -3.4718 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0286 2.6038 -4.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 3.4740 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 3.2931 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 2.1450 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4111 1.9512 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 2.0878 1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.6025 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 1.4192 0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3196 0.0812 0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 -0.0113 0.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1191 -1.4385 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -1.6948 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -1.1162 1.5874 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7592 -2.0963 2.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 -1.4509 3.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6602 -2.5249 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 -1.9581 5.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 -0.3645 3.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3571 0.2060 4.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 0.6318 2.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4671 1.6284 2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2547 -0.2190 1.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3957 -1.0056 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.8357 -0.1740 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3570 -0.3958 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3338 -1.3126 0.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0600 -0.7905 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6320 0.4486 1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5925 0.4750 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2120 1.3184 -0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9795 0.9162 -1.8755 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5536 1.7193 -3.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7678 3.0639 -2.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4532 1.0508 -1.6733 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0694 0.1156 -2.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9315 0.7028 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1243 1.3825 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9169 1.0678 0.7753 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3058 0.5968 2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7093 -2.6283 0.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6946 -3.5504 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9400 -3.1529 -0.5500 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3202 -4.3602 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9552 -2.1128 -0.9826 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0079 -1.8579 -2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 0.5254 -1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1622 0.0547 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 2.0149 -0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4795 2.5993 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 2.4009 0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7305 2.8986 1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 2.7378 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6710 1.7805 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 0.8906 -0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2405 1.6960 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2503 0.3041 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4703 -0.8481 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 -1.6681 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6555 -1.0053 -0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8550 -1.8227 -0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5796 -2.9726 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4799 -2.2971 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8653 -2.8236 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7266 -1.7406 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0594 -2.0571 -0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0187 -1.0449 -1.6072 S 0 0 2 0 0 6 0 0 0 0 0 0
15.2891 -0.7897 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3560 0.2863 -1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3532 -1.8537 -3.0404 O 0 0 0 0 0 1 0 0 0 0 0 0
11.2063 -1.2637 0.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4761 -2.2814 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0323 -0.0171 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8022 -0.7957 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2352 -0.0519 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7744 -0.0698 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9378 -0.3485 0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7416 -1.1898 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 0.9430 -1.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5841 1.0378 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 1.0609 -3.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 2.8145 -3.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2116 2.0838 -5.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 3.6637 -4.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 2.3839 -4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 1.8868 -5.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 3.6363 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 4.4045 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 3.0996 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 4.2325 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 1.5948 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 0.6270 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -1.9791 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 -1.9175 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 -0.5018 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 -1.0236 4.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9346 -3.3367 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5463 -2.9833 4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1755 -1.8512 6.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9957 -0.8317 2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7493 0.9621 4.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 1.0051 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5014 1.7705 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 0.4237 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5485 -0.0570 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0822 -1.4341 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8068 -1.5416 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3384 -0.6614 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8149 -0.4886 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7591 -0.1605 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1032 1.4292 -3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4587 1.5870 -3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4348 3.3071 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8454 2.0508 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3639 -0.6977 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1287 -0.3859 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0664 1.9896 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7983 2.1760 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8009 1.1161 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0219 -2.5228 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8743 -3.4186 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6945 -3.3881 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3697 -4.4938 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9389 -2.5077 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9518 -1.8104 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 0.0940 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 0.8077 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 2.4036 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 3.5488 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 3.3216 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 2.7543 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 3.5763 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 3.2453 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 1.2568 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5083 2.4482 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 2.7891 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2332 1.4719 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2651 1.7142 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 -1.3133 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1549 -1.6982 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4898 -2.7310 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1252 -0.1685 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5839 -3.4414 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6689 -2.7879 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2948 -3.8000 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7874 -3.0430 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5155 -1.4170 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9412 -3.7779 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2555 -3.0209 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6424 -0.8667 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8746 -2.2280 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5448 -2.1375 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4957 -3.3443 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7348 0.8421 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0971 -0.3010 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8625 0.1471 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8886 -0.0297 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5786 1.0264 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7543 -0.4425 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5462 -0.8182 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 0.8918 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -0.6397 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 -1.5087 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6057 -2.1075 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 0.1443 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 1.0118 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 0.1831 -3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 54 1 0
54 55 1 0
55 56 1 0
56 57 1 6
56 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 1
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 71 1 6
68 69 2 0
68 70 2 0
66 72 1 0
72 73 1 1
72 74 1 0
72 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 1
58 80 1 0
80 81 1 0
6 7 1 1
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
33 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
28 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
12 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
81 2 1 0
52 10 1 0
80 6 1 0
24 15 1 0
46 26 1 0
78 56 1 0
40 31 1 0
78 61 1 0
75 62 1 0
1 82 1 0
1 83 1 0
1 84 1 0
3 85 1 0
3 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
54133 1 0
54134 1 0
55135 1 0
55136 1 0
57137 1 0
57138 1 0
57139 1 0
59140 1 0
60141 1 0
60142 1 0
61143 1 6
63144 1 0
63145 1 0
63146 1 0
64147 1 0
64148 1 0
65149 1 0
65150 1 0
66151 1 6
73152 1 0
73153 1 0
73154 1 0
74155 1 0
74156 1 0
74157 1 0
75158 1 6
76159 1 0
76160 1 0
77161 1 0
77162 1 0
79163 1 0
79164 1 0
79165 1 0
80166 1 1
81167 1 0
81168 1 0
10 92 1 1
12 93 1 1
13 94 1 0
13 95 1 0
15 96 1 1
17 97 1 1
18 98 1 0
18 99 1 0
19100 1 0
20101 1 6
21102 1 0
22103 1 1
23104 1 0
24105 1 6
26106 1 6
28107 1 6
29108 1 0
29109 1 0
31110 1 6
33111 1 6
34112 1 0
34113 1 0
35114 1 0
36115 1 6
37116 1 0
38117 1 6
39118 1 0
40119 1 1
41120 1 0
42121 1 1
43122 1 0
44123 1 6
45124 1 0
46125 1 6
47126 1 0
48127 1 6
49128 1 0
50129 1 1
51130 1 0
52131 1 6
53132 1 0
M CHG 1 71 -1
M END
3D SDF for NP0052097 (Rotundioside B)
Mrv1652304282201162D
81 89 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9480 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -7.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1855 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 1.5395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
7 14 1 6 0 0 0
15 12 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 6 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 1 0 0 0
34 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
42 43 1 0 0 0 0
39 44 1 6 0 0 0
38 45 1 1 0 0 0
37 46 1 1 0 0 0
47 46 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
51 53 1 1 0 0 0
53 54 1 0 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
58 63 1 6 0 0 0
57 64 1 1 0 0 0
56 65 1 6 0 0 0
50 66 1 6 0 0 0
49 67 1 1 0 0 0
48 68 1 6 0 0 0
31 69 1 6 0 0 0
30 70 1 1 0 0 0
29 71 1 6 0 0 0
11 72 1 1 0 0 0
8 73 1 6 0 0 0
5 74 1 6 0 0 0
3 75 1 0 0 0 0
3 76 1 0 0 0 0
2 77 1 6 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 2 0 0 0 0
78 81 1 0 0 0 0
M CHG 1 81 -1
M END
> <DATABASE_ID>
NP0052097
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS([O-])(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1
> <INCHI_KEY>
ZUXZMGHPLSOYHC-SZOBSKFNSA-M
> <FORMULA>
C54H87O26S
> <MOLECULAR_WEIGHT>
1184.32
> <EXACT_MASS>
1183.521177675
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
121.46002444444343
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl sulfate
> <ALOGPS_LOGP>
1.47
> <JCHEM_LOGP>
-0.9307558289999989
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.768472511655412
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2480601474454103
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886
> <JCHEM_POLAR_SURFACE_AREA>
420.33000000000004
> <JCHEM_REFRACTIVITY>
272.16570000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0052097 (Rotundioside B)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.494 -1.897 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.034 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 -1.897 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.414 -1.897 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -1.897 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.104 -3.231 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -0.206 -1.897 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.976 -3.231 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.206 -4.565 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.976 -5.898 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.516 -5.898 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.286 -4.565 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.516 -3.231 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.826 -4.565 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.596 -5.898 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.906 -7.232 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.446 -7.232 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.216 -5.898 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.446 -4.565 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.906 -4.565 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -10.216 -3.231 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -11.756 -5.898 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -10.216 -8.566 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.906 -9.899 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.136 -11.233 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.906 -12.567 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.446 -12.567 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.216 -11.233 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.446 -9.899 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -11.756 -11.233 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -12.526 -12.567 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -14.066 -12.567 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -14.836 -13.900 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -16.376 -13.900 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -17.146 -12.567 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -16.376 -11.233 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -14.836 -11.233 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -17.146 -9.899 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -18.686 -9.899 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -18.686 -12.567 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -17.146 -15.234 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -14.066 -15.234 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -10.216 -13.900 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.136 -13.900 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -5.596 -11.233 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -3.286 -7.232 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 1.334 -4.565 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 5.954 -1.897 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.885 -2.095 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.264 2.104 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 78 S UNK 0 14.424 2.104 0.000 0.00 0.00 S+0 HETATM 79 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 15.757 1.334 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 13.090 2.874 0.000 0.00 0.00 O-1 CONECT 1 2 6 CONECT 2 1 3 77 CONECT 3 2 4 75 76 CONECT 4 3 5 10 CONECT 5 4 6 7 74 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 73 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 18 72 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 7 CONECT 15 12 16 22 CONECT 16 15 17 19 25 CONECT 17 16 18 CONECT 18 17 11 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 21 15 CONECT 23 21 CONECT 24 21 CONECT 25 16 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 33 CONECT 29 28 30 71 CONECT 30 29 31 70 CONECT 31 30 32 69 CONECT 32 31 33 34 CONECT 33 32 28 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 46 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 CONECT 44 39 CONECT 45 38 CONECT 46 37 47 CONECT 47 46 48 52 CONECT 48 47 49 68 CONECT 49 48 50 67 CONECT 50 49 51 66 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 65 CONECT 57 56 58 64 CONECT 58 57 59 63 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 CONECT 62 61 CONECT 63 58 CONECT 64 57 CONECT 65 56 CONECT 66 50 CONECT 67 49 CONECT 68 48 CONECT 69 31 CONECT 70 30 CONECT 71 29 CONECT 72 11 CONECT 73 8 CONECT 74 5 CONECT 75 3 CONECT 76 3 CONECT 77 2 78 CONECT 78 77 79 80 81 CONECT 79 78 CONECT 80 78 CONECT 81 78 MASTER 0 0 0 0 0 0 0 0 81 0 178 0 END SMILES for NP0052097 (Rotundioside B)CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS([O-])(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0052097 (Rotundioside B)InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1 3D Structure for NP0052097 (Rotundioside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H87O26S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1184.3200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1183.52118 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS([O-])(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZUXZMGHPLSOYHC-SZOBSKFNSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
