Showing NP-Card for trigonosin D (NP0035814)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:09:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonosin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonosin D is found in Trigonostemon thyrsoideum. trigonosin D was first documented in 2011 (Li, S. -F., et al.). Based on a literature review very few articles have been published on (1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-tris(acetyloxy)-2,6,15-trihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]Pentadecan-9-yl benzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035814 (trigonosin D)
Mrv1652306202121093D
87 91 0 0 0 0 999 V2000
2.7292 -1.3596 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.7951 2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -1.0187 3.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 0.1547 1.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7905 1.4792 2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 2.1437 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 1.7416 2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 3.5035 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 3.7998 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 5.0970 3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 6.0981 3.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 5.8062 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 4.5106 3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -0.2890 1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 0.6904 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 1.5232 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 2.4645 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 1.5309 2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.6452 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9212 -2.0421 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.6874 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1640 -0.9263 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.0474 -0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7943 -0.7968 -1.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1912 0.1364 -2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 0.9332 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 1.7021 -4.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.9907 -3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -2.0961 -2.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5352 -2.1130 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -3.2491 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -3.5302 -2.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5468 -5.0500 -2.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -5.6092 -2.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -5.5612 -1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 -6.5999 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -4.3008 -0.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5187 -3.1606 -1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0109 -2.6527 -3.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 -3.3313 -4.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 0.2848 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2158 1.3232 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 2.5255 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.5054 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8042 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 -1.1785 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.9817 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -1.6932 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.4685 4.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -0.0719 4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 3.0286 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 5.3244 4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 7.1072 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 6.5858 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 4.2880 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.4090 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 2.9119 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 1.9207 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 3.2535 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 -2.3747 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 -1.3729 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -3.0606 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -2.0061 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 0.0083 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -1.7660 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.3692 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 1.0843 -5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 2.0032 -4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 2.6102 -4.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -1.4522 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 -3.1184 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.7998 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -5.2779 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -5.2105 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -6.0051 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -7.4929 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -6.2084 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -6.9076 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 -4.4423 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -4.1066 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -3.3286 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -1.9360 -3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -4.1184 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 0.5735 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 2.9860 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 4.1644 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 4.0879 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0 0 0 0
33 34 1 0 0 0 0
32 31 1 1 0 0 0
38 21 1 0 0 0 0
39 40 1 0 0 0 0
32 39 1 0 0 0 0
29 30 1 6 0 0 0
23 65 1 1 0 0 0
21 19 1 0 0 0 0
4 2 1 0 0 0 0
23 41 1 0 0 0 0
2 3 1 0 0 0 0
41 4 1 0 0 0 0
2 1 2 3 0 0 0
4 14 1 0 0 0 0
15 16 1 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
24 29 1 0 0 0 0
16 18 2 0 0 0 0
14 15 1 0 0 0 0
5 6 1 0 0 0 0
38 37 1 0 0 0 0
6 8 1 0 0 0 0
19 20 1 0 0 0 0
8 9 2 0 0 0 0
37 35 1 0 0 0 0
9 10 1 0 0 0 0
38 81 1 6 0 0 0
10 11 2 0 0 0 0
35 33 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
12 13 2 0 0 0 0
13 8 1 0 0 0 0
33 32 1 0 0 0 0
29 31 1 0 0 0 0
4 5 1 1 0 0 0
25 26 1 0 0 0 0
21 23 1 0 0 0 0
26 28 2 0 0 0 0
21 22 1 6 0 0 0
42 43 1 0 0 0 0
39 29 1 0 0 0 0
43 45 2 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
32 38 1 0 0 0 0
26 27 1 0 0 0 0
35 36 1 0 0 0 0
6 7 2 0 0 0 0
24 66 1 1 0 0 0
39 82 1 6 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
35 75 1 6 0 0 0
33 73 1 6 0 0 0
41 84 1 1 0 0 0
14 56 1 1 0 0 0
19 60 1 1 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
22 64 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
34 74 1 0 0 0 0
40 83 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
3 50 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
12 54 1 0 0 0 0
13 55 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
M END
3D MOL for NP0035814 (trigonosin D)
RDKit 3D
87 91 0 0 0 0 0 0 0 0999 V2000
2.7292 -1.3596 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.7951 2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -1.0187 3.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 0.1547 1.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7905 1.4792 2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 2.1437 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 1.7416 2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 3.5035 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 3.7998 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 5.0970 3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 6.0981 3.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 5.8062 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 4.5106 3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -0.2890 1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 0.6904 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 1.5232 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 2.4645 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 1.5309 2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.6452 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9212 -2.0421 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.6874 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1640 -0.9263 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.0474 -0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7943 -0.7968 -1.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1912 0.1364 -2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 0.9332 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 1.7021 -4.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.9907 -3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -2.0961 -2.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5352 -2.1130 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -3.2491 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -3.5302 -2.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5468 -5.0500 -2.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -5.6092 -2.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -5.5612 -1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 -6.5999 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -4.3008 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -3.1606 -1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0109 -2.6527 -3.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 -3.3313 -4.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 0.2848 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2158 1.3232 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 2.5255 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.5054 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8042 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 -1.1785 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.9817 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -1.6932 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.4685 4.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -0.0719 4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 3.0286 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 5.3244 4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 7.1072 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 6.5858 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 4.2880 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.4090 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 2.9119 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 1.9207 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 3.2535 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 -2.3747 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 -1.3729 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -3.0606 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -2.0061 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 0.0083 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -1.7660 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.3692 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 1.0843 -5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 2.0032 -4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 2.6102 -4.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -1.4522 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 -3.1184 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.7998 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -5.2779 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -5.2105 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -6.0051 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -7.4929 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -6.2084 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -6.9076 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 -4.4423 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -4.1066 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -3.3286 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -1.9360 -3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -4.1184 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 0.5735 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 2.9860 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 4.1644 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 4.0879 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0
33 34 1 0
32 31 1 1
38 21 1 0
39 40 1 0
32 39 1 0
29 30 1 6
23 65 1 1
21 19 1 0
4 2 1 0
23 41 1 0
2 3 1 0
41 4 1 0
2 1 2 3
4 14 1 0
15 16 1 0
14 19 1 0
16 17 1 0
24 29 1 0
16 18 2 0
14 15 1 0
5 6 1 0
38 37 1 0
6 8 1 0
19 20 1 0
8 9 2 0
37 35 1 0
9 10 1 0
38 81 1 6
10 11 2 0
35 33 1 0
11 12 1 0
24 25 1 0
12 13 2 0
13 8 1 0
33 32 1 0
29 31 1 0
4 5 1 1
25 26 1 0
21 23 1 0
26 28 2 0
21 22 1 6
42 43 1 0
39 29 1 0
43 45 2 0
41 42 1 0
43 44 1 0
32 38 1 0
26 27 1 0
35 36 1 0
6 7 2 0
24 66 1 1
39 82 1 6
37 79 1 0
37 80 1 0
35 75 1 6
33 73 1 6
41 84 1 1
14 56 1 1
19 60 1 1
20 61 1 0
20 62 1 0
20 63 1 0
22 64 1 0
36 76 1 0
36 77 1 0
36 78 1 0
34 74 1 0
40 83 1 0
30 70 1 0
30 71 1 0
30 72 1 0
3 48 1 0
3 49 1 0
3 50 1 0
1 46 1 0
1 47 1 0
17 57 1 0
17 58 1 0
17 59 1 0
9 51 1 0
10 52 1 0
11 53 1 0
12 54 1 0
13 55 1 0
44 85 1 0
44 86 1 0
44 87 1 0
27 67 1 0
27 68 1 0
27 69 1 0
M END
3D SDF for NP0035814 (trigonosin D)
Mrv1652306202121093D
87 91 0 0 0 0 999 V2000
2.7292 -1.3596 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.7951 2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -1.0187 3.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 0.1547 1.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7905 1.4792 2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 2.1437 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 1.7416 2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 3.5035 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 3.7998 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 5.0970 3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 6.0981 3.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 5.8062 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 4.5106 3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -0.2890 1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 0.6904 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 1.5232 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 2.4645 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 1.5309 2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.6452 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9212 -2.0421 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.6874 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1640 -0.9263 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.0474 -0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7943 -0.7968 -1.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1912 0.1364 -2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 0.9332 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 1.7021 -4.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.9907 -3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -2.0961 -2.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5352 -2.1130 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -3.2491 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -3.5302 -2.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5468 -5.0500 -2.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -5.6092 -2.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -5.5612 -1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 -6.5999 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -4.3008 -0.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5187 -3.1606 -1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0109 -2.6527 -3.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 -3.3313 -4.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 0.2848 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2158 1.3232 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 2.5255 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.5054 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8042 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 -1.1785 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.9817 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -1.6932 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.4685 4.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -0.0719 4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 3.0286 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 5.3244 4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 7.1072 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 6.5858 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 4.2880 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.4090 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 2.9119 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 1.9207 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 3.2535 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 -2.3747 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 -1.3729 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -3.0606 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -2.0061 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 0.0083 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -1.7660 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.3692 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 1.0843 -5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 2.0032 -4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 2.6102 -4.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -1.4522 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 -3.1184 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.7998 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -5.2779 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -5.2105 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -6.0051 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -7.4929 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -6.2084 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -6.9076 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 -4.4423 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -4.1066 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -3.3286 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -1.9360 -3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -4.1184 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 0.5735 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 2.9860 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 4.1644 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 4.0879 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0 0 0 0
33 34 1 0 0 0 0
32 31 1 1 0 0 0
38 21 1 0 0 0 0
39 40 1 0 0 0 0
32 39 1 0 0 0 0
29 30 1 6 0 0 0
23 65 1 1 0 0 0
21 19 1 0 0 0 0
4 2 1 0 0 0 0
23 41 1 0 0 0 0
2 3 1 0 0 0 0
41 4 1 0 0 0 0
2 1 2 3 0 0 0
4 14 1 0 0 0 0
15 16 1 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
24 29 1 0 0 0 0
16 18 2 0 0 0 0
14 15 1 0 0 0 0
5 6 1 0 0 0 0
38 37 1 0 0 0 0
6 8 1 0 0 0 0
19 20 1 0 0 0 0
8 9 2 0 0 0 0
37 35 1 0 0 0 0
9 10 1 0 0 0 0
38 81 1 6 0 0 0
10 11 2 0 0 0 0
35 33 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
12 13 2 0 0 0 0
13 8 1 0 0 0 0
33 32 1 0 0 0 0
29 31 1 0 0 0 0
4 5 1 1 0 0 0
25 26 1 0 0 0 0
21 23 1 0 0 0 0
26 28 2 0 0 0 0
21 22 1 6 0 0 0
42 43 1 0 0 0 0
39 29 1 0 0 0 0
43 45 2 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
32 38 1 0 0 0 0
26 27 1 0 0 0 0
35 36 1 0 0 0 0
6 7 2 0 0 0 0
24 66 1 1 0 0 0
39 82 1 6 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
35 75 1 6 0 0 0
33 73 1 6 0 0 0
41 84 1 1 0 0 0
14 56 1 1 0 0 0
19 60 1 1 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
22 64 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
34 74 1 0 0 0 0
40 83 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
3 50 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
12 54 1 0 0 0 0
13 55 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035814
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@@]2(O[C@]11[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]1(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C33H42O12/c1-15(2)32(44-28(38)21-12-10-9-11-13-21)25(41-18(5)34)17(4)31(40)22-14-16(3)24(37)33(22)29(39)30(8,45-33)26(42-19(6)35)23(31)27(32)43-20(7)36/h9-13,16-17,22-27,29,37,39-40H,1,14H2,2-8H3/t16-,17+,22-,23-,24-,25-,26-,27+,29+,30+,31-,32-,33+/m0/s1
> <INCHI_KEY>
LZUPONYGHMLQEQ-XIBSZNTPSA-N
> <FORMULA>
C33H42O12
> <MOLECULAR_WEIGHT>
630.687
> <EXACT_MASS>
630.267626792
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
63.90477723349272
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-tris(acetyloxy)-2,6,15-trihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate
> <ALOGPS_LOGP>
2.59
> <JCHEM_LOGP>
1.6306951846666675
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.58117491866932
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.789580695882318
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3155428763965364
> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998
> <JCHEM_REFRACTIVITY>
153.6736
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-tris(acetyloxy)-2,6,15-trihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035814 (trigonosin D)
RDKit 3D
87 91 0 0 0 0 0 0 0 0999 V2000
2.7292 -1.3596 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.7951 2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -1.0187 3.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 0.1547 1.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7905 1.4792 2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 2.1437 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 1.7416 2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 3.5035 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 3.7998 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 5.0970 3.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 6.0981 3.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 5.8062 3.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 4.5106 3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -0.2890 1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 0.6904 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 1.5232 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 2.4645 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 1.5309 2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.6452 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9212 -2.0421 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.6874 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1640 -0.9263 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -1.0474 -0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7943 -0.7968 -1.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1912 0.1364 -2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 0.9332 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 1.7021 -4.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.9907 -3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -2.0961 -2.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5352 -2.1130 -3.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -3.2491 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -3.5302 -2.2462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5468 -5.0500 -2.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8240 -5.6092 -2.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -5.5612 -1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 -6.5999 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -4.3008 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -3.1606 -1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0109 -2.6527 -3.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 -3.3313 -4.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 0.2848 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2158 1.3232 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 2.5255 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.5054 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 2.8042 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 -1.1785 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.9817 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -1.6932 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.4685 4.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -0.0719 4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 3.0286 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 5.3244 4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 7.1072 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 6.5858 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 4.2880 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.4090 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 2.9119 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 1.9207 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 3.2535 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 -2.3747 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 -1.3729 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -3.0606 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 -2.0061 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 0.0083 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -1.7660 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.3692 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 1.0843 -5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 2.0032 -4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 2.6102 -4.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -1.4522 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 -3.1184 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.7998 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -5.2779 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -5.2105 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -6.0051 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -7.4929 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -6.2084 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -6.9076 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 -4.4423 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 -4.1066 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 -3.3286 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -1.9360 -3.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -4.1184 -4.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 0.5735 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 2.9860 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 4.1644 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 4.0879 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 0
33 34 1 0
32 31 1 1
38 21 1 0
39 40 1 0
32 39 1 0
29 30 1 6
23 65 1 1
21 19 1 0
4 2 1 0
23 41 1 0
2 3 1 0
41 4 1 0
2 1 2 3
4 14 1 0
15 16 1 0
14 19 1 0
16 17 1 0
24 29 1 0
16 18 2 0
14 15 1 0
5 6 1 0
38 37 1 0
6 8 1 0
19 20 1 0
8 9 2 0
37 35 1 0
9 10 1 0
38 81 1 6
10 11 2 0
35 33 1 0
11 12 1 0
24 25 1 0
12 13 2 0
13 8 1 0
33 32 1 0
29 31 1 0
4 5 1 1
25 26 1 0
21 23 1 0
26 28 2 0
21 22 1 6
42 43 1 0
39 29 1 0
43 45 2 0
41 42 1 0
43 44 1 0
32 38 1 0
26 27 1 0
35 36 1 0
6 7 2 0
24 66 1 1
39 82 1 6
37 79 1 0
37 80 1 0
35 75 1 6
33 73 1 6
41 84 1 1
14 56 1 1
19 60 1 1
20 61 1 0
20 62 1 0
20 63 1 0
22 64 1 0
36 76 1 0
36 77 1 0
36 78 1 0
34 74 1 0
40 83 1 0
30 70 1 0
30 71 1 0
30 72 1 0
3 48 1 0
3 49 1 0
3 50 1 0
1 46 1 0
1 47 1 0
17 57 1 0
17 58 1 0
17 59 1 0
9 51 1 0
10 52 1 0
11 53 1 0
12 54 1 0
13 55 1 0
44 85 1 0
44 86 1 0
44 87 1 0
27 67 1 0
27 68 1 0
27 69 1 0
M END
PDB for NP0035814 (trigonosin D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 2.729 -1.360 2.770 0.00 0.00 C+0 HETATM 2 C UNK 0 1.506 -0.795 2.763 0.00 0.00 C+0 HETATM 3 C UNK 0 0.618 -1.019 3.969 0.00 0.00 C+0 HETATM 4 C UNK 0 0.963 0.155 1.658 0.00 0.00 C+0 HETATM 5 O UNK 0 0.791 1.479 2.259 0.00 0.00 O+0 HETATM 6 C UNK 0 1.861 2.144 2.758 0.00 0.00 C+0 HETATM 7 O UNK 0 3.009 1.742 2.818 0.00 0.00 O+0 HETATM 8 C UNK 0 1.444 3.503 3.181 0.00 0.00 C+0 HETATM 9 C UNK 0 0.123 3.800 3.542 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.221 5.097 3.928 0.00 0.00 C+0 HETATM 11 C UNK 0 0.751 6.098 3.957 0.00 0.00 C+0 HETATM 12 C UNK 0 2.068 5.806 3.604 0.00 0.00 C+0 HETATM 13 C UNK 0 2.416 4.511 3.219 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.481 -0.289 1.232 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.128 0.690 0.376 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.031 1.523 0.965 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.597 2.465 -0.053 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.334 1.531 2.148 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.465 -1.645 0.493 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.921 -2.042 0.167 0.00 0.00 C+0 HETATM 21 C UNK 0 0.476 -1.687 -0.770 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.164 -0.926 -1.804 0.00 0.00 O+0 HETATM 23 C UNK 0 1.881 -1.047 -0.489 0.00 0.00 C+0 HETATM 24 C UNK 0 2.794 -0.797 -1.753 0.00 0.00 C+0 HETATM 25 O UNK 0 2.191 0.136 -2.676 0.00 0.00 O+0 HETATM 26 C UNK 0 3.029 0.933 -3.393 0.00 0.00 C+0 HETATM 27 C UNK 0 2.257 1.702 -4.421 0.00 0.00 C+0 HETATM 28 O UNK 0 4.241 0.991 -3.261 0.00 0.00 O+0 HETATM 29 C UNK 0 3.126 -2.096 -2.521 0.00 0.00 C+0 HETATM 30 C UNK 0 4.535 -2.113 -3.109 0.00 0.00 C+0 HETATM 31 O UNK 0 2.975 -3.249 -1.640 0.00 0.00 O+0 HETATM 32 C UNK 0 1.669 -3.530 -2.246 0.00 0.00 C+0 HETATM 33 C UNK 0 1.547 -5.050 -2.445 0.00 0.00 C+0 HETATM 34 O UNK 0 2.824 -5.609 -2.737 0.00 0.00 O+0 HETATM 35 C UNK 0 0.922 -5.561 -1.128 0.00 0.00 C+0 HETATM 36 C UNK 0 1.734 -6.600 -0.368 0.00 0.00 C+0 HETATM 37 C UNK 0 0.660 -4.301 -0.278 0.00 0.00 C+0 HETATM 38 C UNK 0 0.519 -3.161 -1.307 0.00 0.00 C+0 HETATM 39 C UNK 0 2.011 -2.653 -3.466 0.00 0.00 C+0 HETATM 40 O UNK 0 2.433 -3.331 -4.677 0.00 0.00 O+0 HETATM 41 C UNK 0 1.810 0.285 0.338 0.00 0.00 C+0 HETATM 42 O UNK 0 1.216 1.323 -0.496 0.00 0.00 O+0 HETATM 43 C UNK 0 1.846 2.526 -0.577 0.00 0.00 C+0 HETATM 44 C UNK 0 1.006 3.505 -1.337 0.00 0.00 C+0 HETATM 45 O UNK 0 2.926 2.804 -0.083 0.00 0.00 O+0 HETATM 46 H UNK 0 3.475 -1.179 2.003 0.00 0.00 H+0 HETATM 47 H UNK 0 3.062 -1.982 3.598 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.207 -1.693 3.723 0.00 0.00 H+0 HETATM 49 H UNK 0 1.165 -1.468 4.805 0.00 0.00 H+0 HETATM 50 H UNK 0 0.206 -0.072 4.332 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.643 3.029 3.539 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.245 5.324 4.211 0.00 0.00 H+0 HETATM 53 H UNK 0 0.482 7.107 4.260 0.00 0.00 H+0 HETATM 54 H UNK 0 2.826 6.586 3.629 0.00 0.00 H+0 HETATM 55 H UNK 0 3.445 4.288 2.939 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.101 -0.409 2.127 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.515 2.912 0.340 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.853 1.921 -0.967 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.874 3.253 -0.268 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.089 -2.375 1.220 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.376 -1.373 -0.571 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.993 -3.061 -0.222 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.538 -2.006 1.072 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.191 0.008 -1.517 0.00 0.00 H+0 HETATM 65 H UNK 0 2.412 -1.766 0.143 0.00 0.00 H+0 HETATM 66 H UNK 0 3.726 -0.369 -1.357 0.00 0.00 H+0 HETATM 67 H UNK 0 2.120 1.084 -5.311 0.00 0.00 H+0 HETATM 68 H UNK 0 1.285 2.003 -4.022 0.00 0.00 H+0 HETATM 69 H UNK 0 2.808 2.610 -4.682 0.00 0.00 H+0 HETATM 70 H UNK 0 4.612 -1.452 -3.977 0.00 0.00 H+0 HETATM 71 H UNK 0 4.819 -3.118 -3.439 0.00 0.00 H+0 HETATM 72 H UNK 0 5.278 -1.800 -2.367 0.00 0.00 H+0 HETATM 73 H UNK 0 0.876 -5.278 -3.282 0.00 0.00 H+0 HETATM 74 H UNK 0 3.443 -5.210 -2.092 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.052 -6.005 -1.375 0.00 0.00 H+0 HETATM 76 H UNK 0 1.894 -7.493 -0.981 0.00 0.00 H+0 HETATM 77 H UNK 0 2.712 -6.208 -0.071 0.00 0.00 H+0 HETATM 78 H UNK 0 1.208 -6.908 0.541 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.236 -4.442 0.333 0.00 0.00 H+0 HETATM 80 H UNK 0 1.500 -4.107 0.400 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.414 -3.329 -1.868 0.00 0.00 H+0 HETATM 82 H UNK 0 1.228 -1.936 -3.728 0.00 0.00 H+0 HETATM 83 H UNK 0 2.930 -4.118 -4.374 0.00 0.00 H+0 HETATM 84 H UNK 0 2.837 0.574 0.589 0.00 0.00 H+0 HETATM 85 H UNK 0 0.267 2.986 -1.953 0.00 0.00 H+0 HETATM 86 H UNK 0 0.493 4.164 -0.634 0.00 0.00 H+0 HETATM 87 H UNK 0 1.648 4.088 -2.004 0.00 0.00 H+0 CONECT 1 2 46 47 CONECT 2 4 3 1 CONECT 3 2 48 49 50 CONECT 4 2 41 14 5 CONECT 5 6 4 CONECT 6 5 8 7 CONECT 7 6 CONECT 8 6 9 13 CONECT 9 8 10 51 CONECT 10 9 11 52 CONECT 11 10 12 53 CONECT 12 11 13 54 CONECT 13 12 8 55 CONECT 14 4 19 15 56 CONECT 15 16 14 CONECT 16 15 17 18 CONECT 17 16 57 58 59 CONECT 18 16 CONECT 19 21 14 20 60 CONECT 20 19 61 62 63 CONECT 21 38 19 23 22 CONECT 22 21 64 CONECT 23 24 65 41 21 CONECT 24 23 29 25 66 CONECT 25 24 26 CONECT 26 25 28 27 CONECT 27 26 67 68 69 CONECT 28 26 CONECT 29 30 24 31 39 CONECT 30 29 70 71 72 CONECT 31 32 29 CONECT 32 31 39 33 38 CONECT 33 34 35 32 73 CONECT 34 33 74 CONECT 35 37 33 36 75 CONECT 36 35 76 77 78 CONECT 37 38 35 79 80 CONECT 38 21 37 81 32 CONECT 39 40 32 29 82 CONECT 40 39 83 CONECT 41 23 4 42 84 CONECT 42 43 41 CONECT 43 42 45 44 CONECT 44 43 85 86 87 CONECT 45 43 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 3 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 12 CONECT 55 13 CONECT 56 14 CONECT 57 17 CONECT 58 17 CONECT 59 17 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 22 CONECT 65 23 CONECT 66 24 CONECT 67 27 CONECT 68 27 CONECT 69 27 CONECT 70 30 CONECT 71 30 CONECT 72 30 CONECT 73 33 CONECT 74 34 CONECT 75 35 CONECT 76 36 CONECT 77 36 CONECT 78 36 CONECT 79 37 CONECT 80 37 CONECT 81 38 CONECT 82 39 CONECT 83 40 CONECT 84 41 CONECT 85 44 CONECT 86 44 CONECT 87 44 MASTER 0 0 0 0 0 0 0 0 87 0 182 0 END SMILES for NP0035814 (trigonosin D)[H]O[C@]1([H])[C@@]2(O[C@]11[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]1(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0035814 (trigonosin D)InChI=1S/C33H42O12/c1-15(2)32(44-28(38)21-12-10-9-11-13-21)25(41-18(5)34)17(4)31(40)22-14-16(3)24(37)33(22)29(39)30(8,45-33)26(42-19(6)35)23(31)27(32)43-20(7)36/h9-13,16-17,22-27,29,37,39-40H,1,14H2,2-8H3/t16-,17+,22-,23-,24-,25-,26-,27+,29+,30+,31-,32-,33+/m0/s1 3D Structure for NP0035814 (trigonosin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C33H42O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 630.6870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 630.26763 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-tris(acetyloxy)-2,6,15-trihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-tris(acetyloxy)-2,6,15-trihydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-9-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])[C@@]2(O[C@]11[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]1(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H42O12/c1-15(2)32(44-28(38)21-12-10-9-11-13-21)25(41-18(5)34)17(4)31(40)22-14-16(3)24(37)33(22)29(39)30(8,45-33)26(42-19(6)35)23(31)27(32)43-20(7)36/h9-13,16-17,22-27,29,37,39-40H,1,14H2,2-8H3/t16-,17+,22-,23-,24-,25-,26-,27+,29+,30+,31-,32-,33+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LZUPONYGHMLQEQ-XIBSZNTPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 95502776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 52936860 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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