Showing NP-Card for Decaisoside B (NP0085074)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:40:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:40:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Decaisoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Decaisoside B is found in Decaisnea fargesii. Based on a literature review very few articles have been published on (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 (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0085074 (Decaisoside B)
Mrv1652304292207402D
91100 0 0 1 0 999 V2000
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 1.4091 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
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6145 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 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 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 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
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 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
-0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -1.1144 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 1 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 6 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 1 0 0 0
12 11 1 1 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
20 19 1 1 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
20 30 1 0 0 0 0
30 31 1 6 0 0 0
18 32 1 0 0 0 0
12 32 1 0 0 0 0
32 33 1 6 0 0 0
34 33 1 6 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
34 43 1 0 0 0 0
43 44 1 1 0 0 0
10 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
5 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
2 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
54 62 1 0 0 0 0
62 63 1 1 0 0 0
63 64 1 0 0 0 0
65 64 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
73 74 1 0 0 0 0
75 74 1 1 0 0 0
75 76 1 0 0 0 0
76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 1 0 0 0
78 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
82 83 1 1 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
75 85 1 0 0 0 0
72 86 1 0 0 0 0
65 86 1 0 0 0 0
63 87 2 0 0 0 0
62 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
53 90 1 0 0 0 0
2 90 1 0 0 0 0
90 91 1 6 0 0 0
M END
3D MOL for NP0085074 (Decaisoside B)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
-8.7910 3.8562 -2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9698 3.4828 -1.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6083 2.1776 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4929 1.2723 -0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8574 0.3240 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -0.9555 -0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5437 -1.5559 -0.8620 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7948 -0.7521 -1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -0.6214 -1.3442 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6063 -1.5846 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 -1.5579 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 -0.2173 -1.9797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4170 -0.1065 -3.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 0.8608 -1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8720 2.1642 -1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 2.2967 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 1.1173 -1.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4745 0.9206 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 -0.1433 -1.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5519 -1.3577 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -1.0774 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 0.1477 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 0.2697 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8806 0.7452 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 0.2560 3.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0231 1.1220 4.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 -1.1892 3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 0.4908 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 1.6348 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 1.1863 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1480 0.3371 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7439 -0.7295 -1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 0.6967 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3913 -0.1054 -1.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3169 -0.5031 -0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5100 -1.0304 -0.9383 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3510 -1.0314 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5470 -1.4800 0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7141 -1.1332 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3402 -2.2412 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3369 -1.8358 -1.5882 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3035 -2.9859 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5611 -4.0341 -2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1647 -0.7322 -0.9441 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7773 0.5400 -1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1274 -0.8376 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7343 -2.0282 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7152 -0.7299 1.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4709 0.5826 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2249 -0.3354 -2.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1295 -1.2447 -2.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2420 0.1315 -3.0973 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9283 1.1492 -3.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0766 0.7974 -2.4310 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2217 1.3672 -3.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 2.3611 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 2.5515 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 1.4057 -0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4112 1.7717 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 0.7377 -1.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5542 1.5606 -2.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 1.4735 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9153 -2.6389 -1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5042 -3.6097 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8940 -3.1563 -0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6913 -2.7767 -1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6112 -1.9449 0.4189 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7747 -1.4129 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9442 -1.6946 2.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1304 -2.4113 2.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2614 -2.9533 3.6245 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5801 -3.6971 3.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7259 -4.2569 4.9875 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2269 -1.9154 4.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4601 -1.2934 4.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1038 -0.9402 4.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3102 0.1604 5.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0658 -0.4567 3.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9629 0.3888 2.9471 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6413 1.8574 -0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6962 2.2522 -0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2630 3.1003 0.7055 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4595 3.6294 1.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5627 4.1060 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6212 4.8150 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1319 3.0074 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6818 4.4621 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2278 4.5241 -3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9851 4.0517 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9047 0.7073 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4728 -0.9576 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0360 -2.0753 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 -1.1136 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 -2.6308 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -1.3341 -3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 -2.3357 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -1.7897 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -1.0671 -3.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 0.1044 -3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 0.7019 -3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 0.8756 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3403 2.9940 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 2.3701 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 3.1706 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 2.7334 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 1.7391 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5174 0.9664 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 -0.0292 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 -0.0726 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -1.7528 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -2.1936 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 -1.9265 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -0.7175 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 0.2703 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.8514 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 1.6479 4.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 1.9144 4.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 0.5502 5.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 -1.3464 4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -1.5698 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -1.8620 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 0.7844 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 -0.4466 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 1.8860 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 2.5127 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8626 -0.9765 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3082 -2.0956 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6771 -1.6461 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2153 0.0181 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6869 -0.2621 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8636 -1.5211 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8752 -3.2877 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0566 -2.7151 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6763 -4.0866 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2411 -0.8264 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8290 0.4867 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7649 -0.0106 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8536 -2.0468 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5320 -1.4246 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6086 0.6918 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7290 0.5697 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7269 -1.6794 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9506 -0.6566 -3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7743 0.7097 -4.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4881 1.6569 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6018 0.7059 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 3.2803 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 2.4101 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 3.0146 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 3.4002 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 2.2977 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 2.4665 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 0.8833 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 1.0135 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 2.5451 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 1.7686 -3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4087 1.4905 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 2.4541 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 0.8442 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5372 -4.5818 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 -3.7168 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3279 -3.9981 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2420 -1.9877 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9751 -2.4005 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1010 -2.3183 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4516 -3.6899 3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4266 -2.9970 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6627 -4.5048 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2517 -5.1453 5.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0322 -2.4833 5.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0998 -1.9745 5.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1327 -1.4586 4.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6526 -0.0655 6.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0180 0.0640 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2059 -0.2225 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1302 1.1904 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3704 2.7231 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6149 2.8308 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7292 3.2214 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3357 4.8595 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7153 5.7758 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
69 68 1 0
68 67 1 0
67 65 1 0
65 66 1 0
65 64 1 0
64 63 1 0
63 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 1
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 56 1 0
56 57 1 0
57 58 1 0
58 59 1 1
30 31 1 6
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
41 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
36 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
14 60 1 0
60 61 1 6
60 62 1 0
7 6 1 0
6 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 1 0
2 84 1 0
84 85 1 0
84 82 1 0
82 83 1 0
82 80 1 0
80 81 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 69 1 0
6 67 1 0
80 4 1 0
60 9 1 0
19 12 1 0
58 22 1 0
54 34 1 0
58 17 1 0
48 39 1 0
30 23 1 0
69165 1 1
67164 1 1
65162 1 1
66163 1 0
64160 1 0
64161 1 0
7 92 1 1
9 93 1 1
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
13 98 1 0
13 99 1 0
13100 1 0
14101 1 1
15102 1 0
15103 1 0
16104 1 0
16105 1 0
18106 1 0
18107 1 0
18108 1 0
19109 1 1
20110 1 0
20111 1 0
21112 1 0
23113 1 1
24114 1 0
24115 1 0
26116 1 0
26117 1 0
26118 1 0
27119 1 0
27120 1 0
27121 1 0
28122 1 0
28123 1 0
29124 1 0
29125 1 0
56147 1 0
56148 1 0
57149 1 0
57150 1 0
59151 1 0
59152 1 0
59153 1 0
34126 1 6
36127 1 6
37128 1 0
37129 1 0
39130 1 6
41131 1 6
42132 1 0
42133 1 0
43134 1 0
44135 1 6
45136 1 0
46137 1 1
47138 1 0
48139 1 1
49140 1 0
50141 1 1
51142 1 0
52143 1 6
53144 1 0
54145 1 1
55146 1 0
61154 1 0
61155 1 0
61156 1 0
62157 1 0
62158 1 0
62159 1 0
6 91 1 6
4 90 1 6
2 89 1 6
1 86 1 0
1 87 1 0
1 88 1 0
84180 1 6
85181 1 0
82178 1 1
83179 1 0
80176 1 1
81177 1 0
71166 1 1
72167 1 0
72168 1 0
73169 1 0
74170 1 1
75171 1 0
76172 1 1
77173 1 0
78174 1 6
79175 1 0
M END
3D SDF for NP0085074 (Decaisoside B)
Mrv1652304292207402D
91100 0 0 1 0 999 V2000
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 1.4091 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
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6145 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 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 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 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
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 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
-0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -1.1144 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 1 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 6 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 1 0 0 0
12 11 1 1 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
20 19 1 1 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
20 30 1 0 0 0 0
30 31 1 6 0 0 0
18 32 1 0 0 0 0
12 32 1 0 0 0 0
32 33 1 6 0 0 0
34 33 1 6 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
34 43 1 0 0 0 0
43 44 1 1 0 0 0
10 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
5 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
2 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
54 62 1 0 0 0 0
62 63 1 1 0 0 0
63 64 1 0 0 0 0
65 64 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
73 74 1 0 0 0 0
75 74 1 1 0 0 0
75 76 1 0 0 0 0
76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 1 0 0 0
78 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
82 83 1 1 0 0 0
83 84 1 0 0 0 0
82 85 1 0 0 0 0
75 85 1 0 0 0 0
72 86 1 0 0 0 0
65 86 1 0 0 0 0
63 87 2 0 0 0 0
62 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
53 90 1 0 0 0 0
2 90 1 0 0 0 0
90 91 1 6 0 0 0
M END
> <DATABASE_ID>
NP0085074
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(O[C@H]2[C@@H](O)CO[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4C6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@@H]2O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-24-34(63)38(67)43(72)49(78-24)84-47-46(83-50-44(73)40(69)36(65)29(21-61)80-50)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-45(74)41(70)37(66)30(81-51)23-77-48-42(71)39(68)35(64)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26?,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-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
CNFANWUVRHXFAE-ZJDVSQNLSA-N
> <FORMULA>
C59H96O26
> <MOLECULAR_WEIGHT>
1221.391
> <EXACT_MASS>
1220.618983211
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
125.95031536506238
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(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 (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.79
> <JCHEM_LOGP>
-1.0793323340000005
> <ALOGPS_LOGS>
-3.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.092492012183753
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673199314468754
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067038658126
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
288.2027000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(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 (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085074 (Decaisoside B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 10.574 0.770 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.076 3.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.791 2.630 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 15.194 0.770 0.000 0.00 0.00 H+0 HETATM 14 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 19.044 -3.231 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 19.814 -1.897 0.000 0.00 0.00 H+0 HETATM 22 O UNK 0 18.274 -4.565 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 19.044 -5.898 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.274 -7.232 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 19.044 -8.566 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 20.584 -5.898 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 21.354 -7.232 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 21.354 -4.565 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 22.894 -4.565 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 20.584 -3.231 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 21.354 -1.897 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 17.504 2.104 0.000 0.00 0.00 H+0 HETATM 36 O UNK 0 14.424 2.104 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 13.654 3.437 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.114 3.437 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 13.654 6.105 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 15.964 4.771 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 5.954 0.770 0.000 0.00 0.00 H+0 HETATM 51 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 3.644 -0.564 0.000 0.00 0.00 H+0 HETATM 56 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.883 -1.090 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.831 -2.080 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.206 6.105 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 1.334 6.105 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.206 8.772 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.826 6.105 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.596 4.771 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.136 4.771 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.906 3.437 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.136 2.104 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -9.446 3.437 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.216 2.104 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -10.216 4.771 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -11.756 4.771 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -9.446 6.105 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.216 7.438 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.446 8.772 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -7.906 6.105 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 49 90 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 47 CONECT 6 5 CONECT 7 5 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 45 CONECT 11 10 12 CONECT 12 11 13 14 32 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 32 CONECT 19 18 20 CONECT 20 19 21 22 30 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 26 CONECT 24 23 25 CONECT 25 24 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 20 31 CONECT 31 30 CONECT 32 18 12 33 CONECT 33 32 34 CONECT 34 33 35 36 43 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 34 44 CONECT 44 43 CONECT 45 10 46 CONECT 46 45 47 CONECT 47 46 5 48 49 CONECT 48 47 CONECT 49 47 2 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 90 CONECT 54 53 55 56 62 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 61 CONECT 61 60 62 CONECT 62 61 54 63 88 CONECT 63 62 64 87 CONECT 64 63 65 CONECT 65 64 66 86 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 86 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 85 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 83 85 CONECT 83 82 84 CONECT 84 83 CONECT 85 82 75 CONECT 86 72 65 CONECT 87 63 CONECT 88 62 89 CONECT 89 88 90 CONECT 90 89 53 2 91 CONECT 91 90 MASTER 0 0 0 0 0 0 0 0 91 0 200 0 END SMILES for NP0085074 (Decaisoside B)[H][C@@]1(O[C@H]2[C@@H](O)CO[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4C6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@@H]2O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0085074 (Decaisoside B)InChI=1S/C59H96O26/c1-24-34(63)38(67)43(72)49(78-24)84-47-46(83-50-44(73)40(69)36(65)29(21-61)80-50)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-45(74)41(70)37(66)30(81-51)23-77-48-42(71)39(68)35(64)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26?,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-,56-,57+,58+,59-/m0/s1 3D Structure for NP0085074 (Decaisoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (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 (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (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 (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(O[C@H]2[C@@H](O)CO[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4C6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@@H]2O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O26/c1-24-34(63)38(67)43(72)49(78-24)84-47-46(83-50-44(73)40(69)36(65)29(21-61)80-50)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-45(74)41(70)37(66)30(81-51)23-77-48-42(71)39(68)35(64)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26?,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-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CNFANWUVRHXFAE-ZJDVSQNLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183879 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||