Showing NP-Card for Zaragozic acid D2 (NP0022848)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:00:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022848 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Zaragozic acid D2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zaragozic acid D2 is also known as zaragozate D2. Zaragozic acid D2 is found in Amauroascus niger. Based on a literature review very few articles have been published on Zaragozic acid D2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0022848 (Zaragozic acid D2)
Mrv1652307042108113D
100102 0 0 0 0 999 V2000
11.3339 1.3956 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6731 0.2042 -1.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4214 -0.1225 -0.3296 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5074 1.0376 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3025 1.0272 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2543 -0.0186 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6158 -1.3899 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6022 -2.4583 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3918 -2.4558 1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4513 -1.3629 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.4356 2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -1.2059 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -0.1070 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2039 -0.7252 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5478 -0.0169 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -0.6277 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1613 -1.8773 -1.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3142 -2.1774 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3802 -1.1661 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5570 -1.4300 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2635 -1.6177 1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 -0.7684 2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -1.1459 4.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.2391 2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 -2.4256 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0808 -3.8410 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 -1.9673 -1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2287 -0.7495 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5341 -0.7352 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2974 0.4416 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7028 0.4137 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4659 1.5164 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8535 2.7102 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4996 2.7571 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7246 1.6227 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.4879 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 1.6901 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2471 2.8048 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 2.6224 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 4.1004 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 1.7148 -1.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0415 2.0542 -2.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 2.7910 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 3.7259 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 2.8367 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.3672 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9260 0.3613 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 -0.5061 -2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 1.2990 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -0.6051 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1778 1.4636 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 2.3022 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4326 1.3827 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2892 0.4530 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3054 -0.6875 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6564 -0.5385 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9333 -0.9161 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1172 1.9538 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2907 1.3425 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 1.0692 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8291 2.0710 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3214 0.3958 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -0.0491 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 -1.2799 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -1.7498 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -2.5174 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -3.4678 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -2.5015 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -3.4639 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 0.5891 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -1.7751 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 -0.2921 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -1.8955 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -2.7169 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -2.3603 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -3.1961 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 -0.9396 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -0.1843 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -0.4403 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 -1.2109 4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.0872 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -0.3673 5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 -2.5172 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -4.1742 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 -3.9765 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -4.5705 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0931 -2.7653 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -1.6426 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6853 0.1342 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0073 -1.6894 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1926 -0.5062 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5511 1.4990 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4212 3.5993 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9591 3.6480 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 1.7283 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.9600 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 4.8766 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 2.4755 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 3.2818 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.4791 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 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
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 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
22 23 1 0 0 0 0
22 24 2 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
16 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 6 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
46 50 1 0 0 0 0
46 13 1 0 0 0 0
50 16 1 0 0 0 0
35 30 1 0 0 0 0
1 51 1 0 0 0 0
1 52 1 0 0 0 0
1 53 1 0 0 0 0
2 54 1 0 0 0 0
2 55 1 0 0 0 0
3 56 1 0 0 0 0
3 57 1 0 0 0 0
4 58 1 0 0 0 0
4 59 1 0 0 0 0
5 60 1 0 0 0 0
5 61 1 0 0 0 0
6 62 1 0 0 0 0
6 63 1 0 0 0 0
7 64 1 0 0 0 0
7 65 1 0 0 0 0
8 66 1 0 0 0 0
8 67 1 0 0 0 0
9 68 1 0 0 0 0
9 69 1 0 0 0 0
13 70 1 1 0 0 0
14 71 1 1 0 0 0
15 72 1 0 0 0 0
17 73 1 0 0 0 0
17 74 1 0 0 0 0
18 75 1 0 0 0 0
18 76 1 0 0 0 0
19 77 1 0 0 0 0
19 78 1 0 0 0 0
20 79 1 1 0 0 0
23 80 1 0 0 0 0
23 81 1 0 0 0 0
23 82 1 0 0 0 0
25 83 1 1 0 0 0
26 84 1 0 0 0 0
26 85 1 0 0 0 0
26 86 1 0 0 0 0
27 87 1 0 0 0 0
27 88 1 0 0 0 0
28 89 1 0 0 0 0
29 90 1 0 0 0 0
31 91 1 0 0 0 0
32 92 1 0 0 0 0
33 93 1 0 0 0 0
34 94 1 0 0 0 0
35 95 1 0 0 0 0
37 96 1 1 0 0 0
40 97 1 0 0 0 0
42 98 1 0 0 0 0
45 99 1 0 0 0 0
49100 1 0 0 0 0
M END
3D MOL for NP0022848 (Zaragozic acid D2)
RDKit 3D
100102 0 0 0 0 0 0 0 0999 V2000
11.3339 1.3956 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6731 0.2042 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4214 -0.1225 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5074 1.0376 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3025 1.0272 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 -0.0186 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -1.3899 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 -2.4583 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 -2.4558 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -1.3629 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.4356 2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -1.2059 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -0.1070 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2039 -0.7252 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5478 -0.0169 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -0.6277 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1613 -1.8773 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -2.1774 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 -1.1661 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 -1.4300 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2635 -1.6177 1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 -0.7684 2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -1.1459 4.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.2391 2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 -2.4256 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0808 -3.8410 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 -1.9673 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2287 -0.7495 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5341 -0.7352 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2974 0.4416 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7028 0.4137 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4659 1.5164 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8535 2.7102 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4996 2.7571 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7246 1.6227 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.4879 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 1.6901 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2471 2.8048 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 2.6224 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 4.1004 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 1.7148 -1.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0415 2.0542 -2.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 2.7910 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 3.7259 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 2.8367 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.3672 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9260 0.3613 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 -0.5061 -2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 1.2990 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -0.6051 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1778 1.4636 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 2.3022 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4326 1.3827 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2892 0.4530 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3054 -0.6875 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6564 -0.5385 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9333 -0.9161 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1172 1.9538 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2907 1.3425 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 1.0692 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8291 2.0710 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3214 0.3958 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -0.0491 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 -1.2799 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -1.7498 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -2.5174 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -3.4678 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -2.5015 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -3.4639 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 0.5891 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -1.7751 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 -0.2921 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -1.8955 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -2.7169 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -2.3603 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -3.1961 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 -0.9396 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -0.1843 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -0.4403 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 -1.2109 4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.0872 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -0.3673 5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 -2.5172 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -4.1742 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 -3.9765 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -4.5705 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0931 -2.7653 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -1.6426 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6853 0.1342 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0073 -1.6894 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1926 -0.5062 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5511 1.4990 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4212 3.5993 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9591 3.6480 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 1.7283 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.9600 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 4.8766 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 2.4755 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 3.2818 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.4791 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
16 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
37 41 1 0
41 42 1 6
41 43 1 0
43 44 2 0
43 45 1 0
41 46 1 0
46 47 1 6
47 48 2 0
47 49 1 0
46 50 1 0
46 13 1 0
50 16 1 0
35 30 1 0
1 51 1 0
1 52 1 0
1 53 1 0
2 54 1 0
2 55 1 0
3 56 1 0
3 57 1 0
4 58 1 0
4 59 1 0
5 60 1 0
5 61 1 0
6 62 1 0
6 63 1 0
7 64 1 0
7 65 1 0
8 66 1 0
8 67 1 0
9 68 1 0
9 69 1 0
13 70 1 1
14 71 1 1
15 72 1 0
17 73 1 0
17 74 1 0
18 75 1 0
18 76 1 0
19 77 1 0
19 78 1 0
20 79 1 1
23 80 1 0
23 81 1 0
23 82 1 0
25 83 1 1
26 84 1 0
26 85 1 0
26 86 1 0
27 87 1 0
27 88 1 0
28 89 1 0
29 90 1 0
31 91 1 0
32 92 1 0
33 93 1 0
34 94 1 0
35 95 1 0
37 96 1 1
40 97 1 0
42 98 1 0
45 99 1 0
49100 1 0
M END
3D SDF for NP0022848 (Zaragozic acid D2)
Mrv1652307042108113D
100102 0 0 0 0 999 V2000
11.3339 1.3956 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6731 0.2042 -1.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4214 -0.1225 -0.3296 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5074 1.0376 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3025 1.0272 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2543 -0.0186 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6158 -1.3899 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6022 -2.4583 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3918 -2.4558 1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4513 -1.3629 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.4356 2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -1.2059 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -0.1070 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2039 -0.7252 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5478 -0.0169 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -0.6277 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1613 -1.8773 -1.2875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3142 -2.1774 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3802 -1.1661 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2635 -1.6177 1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 -0.7684 2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -1.1459 4.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.2391 2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 -2.4256 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0808 -3.8410 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 -1.9673 -1.0418 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2287 -0.7495 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5341 -0.7352 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2974 0.4416 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7028 0.4137 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4659 1.5164 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8535 2.7102 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4996 2.7571 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7246 1.6227 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.4879 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 1.6901 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2471 2.8048 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 2.6224 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 4.1004 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 1.7148 -1.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0415 2.0542 -2.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 2.7910 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 3.7259 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 2.8367 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.3672 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9260 0.3613 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 -0.5061 -2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 1.2990 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -0.6051 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1778 1.4636 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 2.3022 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4326 1.3827 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2892 0.4530 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3054 -0.6875 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6564 -0.5385 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9333 -0.9161 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1172 1.9538 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2907 1.3425 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 1.0692 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8291 2.0710 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3214 0.3958 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -0.0491 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 -1.2799 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -1.7498 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -2.5174 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -3.4678 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -2.5015 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -3.4639 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 0.5891 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -1.7751 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 -0.2921 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -1.8955 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -2.7169 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -2.3603 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7036 -0.9396 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1245 -1.2109 4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.0872 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -0.3673 5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 -2.5172 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -4.1742 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 -3.9765 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -4.5705 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0931 -2.7653 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -1.6426 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6853 0.1342 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0073 -1.6894 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1926 -0.5062 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5511 1.4990 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4212 3.5993 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9591 3.6480 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 1.7283 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.9600 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 4.8766 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 2.4755 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 3.2818 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.4791 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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5 6 1 0 0 0 0
6 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
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 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
22 23 1 0 0 0 0
22 24 2 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
16 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 6 0 0 0
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47 49 1 0 0 0 0
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46 13 1 0 0 0 0
50 16 1 0 0 0 0
35 30 1 0 0 0 0
1 51 1 0 0 0 0
1 52 1 0 0 0 0
1 53 1 0 0 0 0
2 54 1 0 0 0 0
2 55 1 0 0 0 0
3 56 1 0 0 0 0
3 57 1 0 0 0 0
4 58 1 0 0 0 0
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5 60 1 0 0 0 0
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6 62 1 0 0 0 0
6 63 1 0 0 0 0
7 64 1 0 0 0 0
7 65 1 0 0 0 0
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13 70 1 1 0 0 0
14 71 1 1 0 0 0
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25 83 1 1 0 0 0
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27 88 1 0 0 0 0
28 89 1 0 0 0 0
29 90 1 0 0 0 0
31 91 1 0 0 0 0
32 92 1 0 0 0 0
33 93 1 0 0 0 0
34 94 1 0 0 0 0
35 95 1 0 0 0 0
37 96 1 1 0 0 0
40 97 1 0 0 0 0
42 98 1 0 0 0 0
45 99 1 0 0 0 0
49100 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022848
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]2(O[C@](C(=O)O[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23-,26+,28-,29-,30-,34+,35-,36+/m1/s1
> <INCHI_KEY>
WDLYATMIWWDJQY-FYSMYQDTSA-N
> <FORMULA>
C36H50O14
> <MOLECULAR_WEIGHT>
706.782
> <EXACT_MASS>
706.32005629
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
74.45470409533678
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
> <ALOGPS_LOGP>
3.32
> <JCHEM_LOGP>
5.855885311666665
> <ALOGPS_LOGS>
-5.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.256655972627013
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.422632013666025
> <JCHEM_PKA_STRONGEST_BASIC>
-4.033597207297459
> <JCHEM_POLAR_SURFACE_AREA>
223.42
> <JCHEM_REFRACTIVITY>
174.6792000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022848 (Zaragozic acid D2)
RDKit 3D
100102 0 0 0 0 0 0 0 0999 V2000
11.3339 1.3956 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6731 0.2042 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4214 -0.1225 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5074 1.0376 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3025 1.0272 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 -0.0186 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -1.3899 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 -2.4583 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 -2.4558 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -1.3629 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.4356 2.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -1.2059 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -0.1070 0.2854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2039 -0.7252 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5478 -0.0169 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -0.6277 -0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1613 -1.8773 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -2.1774 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 -1.1661 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 -1.4300 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2635 -1.6177 1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6074 -0.7684 2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -1.1459 4.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.2391 2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 -2.4256 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0808 -3.8410 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 -1.9673 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2287 -0.7495 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5341 -0.7352 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2974 0.4416 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7028 0.4137 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4659 1.5164 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8535 2.7102 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4996 2.7571 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7246 1.6227 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.4879 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 1.6901 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2471 2.8048 -1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 2.6224 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 4.1004 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 1.7148 -1.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0415 2.0542 -2.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 2.7910 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 3.7259 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 2.8367 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.3672 -1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9260 0.3613 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 -0.5061 -2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 1.2990 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -0.6051 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1778 1.4636 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9276 2.3022 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4326 1.3827 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2892 0.4530 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3054 -0.6875 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6564 -0.5385 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9333 -0.9161 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1172 1.9538 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2907 1.3425 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 1.0692 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8291 2.0710 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3214 0.3958 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -0.0491 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8316 -1.2799 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -1.7498 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 -2.5174 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -3.4678 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -2.5015 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -3.4639 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 0.5891 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -1.7751 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 -0.2921 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -1.8955 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -2.7169 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -2.3603 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -3.1961 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 -0.9396 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -0.1843 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -0.4403 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 -1.2109 4.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.0872 4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -0.3673 5.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2927 -2.5172 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 -4.1742 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 -3.9765 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -4.5705 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0931 -2.7653 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -1.6426 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6853 0.1342 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0073 -1.6894 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1926 -0.5062 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5511 1.4990 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4212 3.5993 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9591 3.6480 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 1.7283 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.9600 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 4.8766 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 2.4755 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 3.2818 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.4791 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
16 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
37 41 1 0
41 42 1 6
41 43 1 0
43 44 2 0
43 45 1 0
41 46 1 0
46 47 1 6
47 48 2 0
47 49 1 0
46 50 1 0
46 13 1 0
50 16 1 0
35 30 1 0
1 51 1 0
1 52 1 0
1 53 1 0
2 54 1 0
2 55 1 0
3 56 1 0
3 57 1 0
4 58 1 0
4 59 1 0
5 60 1 0
5 61 1 0
6 62 1 0
6 63 1 0
7 64 1 0
7 65 1 0
8 66 1 0
8 67 1 0
9 68 1 0
9 69 1 0
13 70 1 1
14 71 1 1
15 72 1 0
17 73 1 0
17 74 1 0
18 75 1 0
18 76 1 0
19 77 1 0
19 78 1 0
20 79 1 1
23 80 1 0
23 81 1 0
23 82 1 0
25 83 1 1
26 84 1 0
26 85 1 0
26 86 1 0
27 87 1 0
27 88 1 0
28 89 1 0
29 90 1 0
31 91 1 0
32 92 1 0
33 93 1 0
34 94 1 0
35 95 1 0
37 96 1 1
40 97 1 0
42 98 1 0
45 99 1 0
49100 1 0
M END
PDB for NP0022848 (Zaragozic acid D2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.334 1.396 -0.569 0.00 0.00 C+0 HETATM 2 C UNK 0 10.673 0.204 -1.184 0.00 0.00 C+0 HETATM 3 C UNK 0 9.421 -0.123 -0.330 0.00 0.00 C+0 HETATM 4 C UNK 0 8.507 1.038 -0.331 0.00 0.00 C+0 HETATM 5 C UNK 0 7.303 1.027 0.492 0.00 0.00 C+0 HETATM 6 C UNK 0 6.254 -0.019 0.366 0.00 0.00 C+0 HETATM 7 C UNK 0 6.616 -1.390 0.798 0.00 0.00 C+0 HETATM 8 C UNK 0 5.602 -2.458 0.712 0.00 0.00 C+0 HETATM 9 C UNK 0 4.392 -2.456 1.541 0.00 0.00 C+0 HETATM 10 C UNK 0 3.451 -1.363 1.376 0.00 0.00 C+0 HETATM 11 O UNK 0 3.437 -0.436 2.263 0.00 0.00 O+0 HETATM 12 O UNK 0 2.544 -1.206 0.364 0.00 0.00 O+0 HETATM 13 C UNK 0 1.601 -0.107 0.285 0.00 0.00 C+0 HETATM 14 C UNK 0 0.204 -0.725 0.433 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.548 -0.017 1.329 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.370 -0.628 -0.946 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.161 -1.877 -1.288 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.314 -2.177 -0.382 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.380 -1.166 -0.318 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.557 -1.430 0.547 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.263 -1.618 1.913 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.607 -0.768 2.941 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.204 -1.146 4.315 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.230 0.239 2.604 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.557 -2.426 0.110 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.081 -3.841 -0.083 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.426 -1.967 -1.042 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.229 -0.750 -0.727 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.534 -0.735 -0.760 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.297 0.442 -0.455 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.703 0.414 -0.510 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.466 1.516 -0.220 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.854 2.710 0.141 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.500 2.757 0.200 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.725 1.623 -0.099 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.142 0.488 -1.095 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.517 1.690 -0.929 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.247 2.805 -1.615 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.314 2.622 -2.257 0.00 0.00 O+0 HETATM 40 O UNK 0 -0.754 4.100 -1.560 0.00 0.00 O+0 HETATM 41 C UNK 0 0.945 1.715 -1.273 0.00 0.00 C+0 HETATM 42 O UNK 0 1.042 2.054 -2.653 0.00 0.00 O+0 HETATM 43 C UNK 0 1.630 2.791 -0.505 0.00 0.00 C+0 HETATM 44 O UNK 0 2.236 3.726 -1.097 0.00 0.00 O+0 HETATM 45 O UNK 0 1.649 2.837 0.876 0.00 0.00 O+0 HETATM 46 C UNK 0 1.555 0.367 -1.118 0.00 0.00 C+0 HETATM 47 C UNK 0 2.926 0.361 -1.756 0.00 0.00 C+0 HETATM 48 O UNK 0 3.168 -0.506 -2.615 0.00 0.00 O+0 HETATM 49 O UNK 0 3.863 1.299 -1.385 0.00 0.00 O+0 HETATM 50 O UNK 0 0.765 -0.605 -1.774 0.00 0.00 O+0 HETATM 51 H UNK 0 11.178 1.464 0.522 0.00 0.00 H+0 HETATM 52 H UNK 0 10.928 2.302 -1.078 0.00 0.00 H+0 HETATM 53 H UNK 0 12.433 1.383 -0.739 0.00 0.00 H+0 HETATM 54 H UNK 0 10.289 0.453 -2.196 0.00 0.00 H+0 HETATM 55 H UNK 0 11.305 -0.688 -1.143 0.00 0.00 H+0 HETATM 56 H UNK 0 9.656 -0.539 0.632 0.00 0.00 H+0 HETATM 57 H UNK 0 8.933 -0.916 -0.979 0.00 0.00 H+0 HETATM 58 H UNK 0 9.117 1.954 0.018 0.00 0.00 H+0 HETATM 59 H UNK 0 8.291 1.343 -1.411 0.00 0.00 H+0 HETATM 60 H UNK 0 7.655 1.069 1.583 0.00 0.00 H+0 HETATM 61 H UNK 0 6.829 2.071 0.380 0.00 0.00 H+0 HETATM 62 H UNK 0 5.321 0.396 0.757 0.00 0.00 H+0 HETATM 63 H UNK 0 6.056 -0.049 -0.789 0.00 0.00 H+0 HETATM 64 H UNK 0 6.832 -1.280 1.937 0.00 0.00 H+0 HETATM 65 H UNK 0 7.557 -1.750 0.338 0.00 0.00 H+0 HETATM 66 H UNK 0 5.318 -2.517 -0.411 0.00 0.00 H+0 HETATM 67 H UNK 0 6.148 -3.468 0.801 0.00 0.00 H+0 HETATM 68 H UNK 0 4.740 -2.502 2.641 0.00 0.00 H+0 HETATM 69 H UNK 0 3.846 -3.464 1.460 0.00 0.00 H+0 HETATM 70 H UNK 0 1.746 0.589 1.088 0.00 0.00 H+0 HETATM 71 H UNK 0 0.286 -1.775 0.792 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.439 -0.292 2.273 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.438 -1.896 -2.361 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.411 -2.717 -1.181 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.817 -2.360 0.628 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.648 -3.196 -0.672 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.704 -0.940 -1.355 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.950 -0.184 0.047 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.114 -0.440 0.569 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.124 -1.211 4.460 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.740 -2.087 4.574 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.599 -0.367 5.030 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.293 -2.517 0.976 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.352 -4.174 0.647 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.817 -3.977 -1.150 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.945 -4.571 0.048 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.093 -2.765 -1.404 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.756 -1.643 -1.893 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.685 0.134 -0.475 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.007 -1.689 -1.036 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.193 -0.506 -0.792 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.551 1.499 -0.263 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.421 3.599 0.378 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.959 3.648 0.471 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.656 1.728 -0.034 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.579 1.960 0.163 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.259 4.877 -1.159 0.00 0.00 H+0 HETATM 98 H UNK 0 1.947 2.475 -2.803 0.00 0.00 H+0 HETATM 99 H UNK 0 2.378 3.282 1.413 0.00 0.00 H+0 HETATM 100 H UNK 0 4.626 1.479 -2.035 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 56 57 CONECT 4 3 5 58 59 CONECT 5 4 6 60 61 CONECT 6 5 7 62 63 CONECT 7 6 8 64 65 CONECT 8 7 9 66 67 CONECT 9 8 10 68 69 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 46 70 CONECT 14 13 15 16 71 CONECT 15 14 72 CONECT 16 14 17 36 50 CONECT 17 16 18 73 74 CONECT 18 17 19 75 76 CONECT 19 18 20 77 78 CONECT 20 19 21 25 79 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 80 81 82 CONECT 24 22 CONECT 25 20 26 27 83 CONECT 26 25 84 85 86 CONECT 27 25 28 87 88 CONECT 28 27 29 89 CONECT 29 28 30 90 CONECT 30 29 31 35 CONECT 31 30 32 91 CONECT 32 31 33 92 CONECT 33 32 34 93 CONECT 34 33 35 94 CONECT 35 34 30 95 CONECT 36 16 37 CONECT 37 36 38 41 96 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 97 CONECT 41 37 42 43 46 CONECT 42 41 98 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 99 CONECT 46 41 47 50 13 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 100 CONECT 50 46 16 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 5 CONECT 62 6 CONECT 63 6 CONECT 64 7 CONECT 65 7 CONECT 66 8 CONECT 67 8 CONECT 68 9 CONECT 69 9 CONECT 70 13 CONECT 71 14 CONECT 72 15 CONECT 73 17 CONECT 74 17 CONECT 75 18 CONECT 76 18 CONECT 77 19 CONECT 78 19 CONECT 79 20 CONECT 80 23 CONECT 81 23 CONECT 82 23 CONECT 83 25 CONECT 84 26 CONECT 85 26 CONECT 86 26 CONECT 87 27 CONECT 88 27 CONECT 89 28 CONECT 90 29 CONECT 91 31 CONECT 92 32 CONECT 93 33 CONECT 94 34 CONECT 95 35 CONECT 96 37 CONECT 97 40 CONECT 98 42 CONECT 99 45 CONECT 100 49 MASTER 0 0 0 0 0 0 0 0 100 0 204 0 END SMILES for NP0022848 (Zaragozic acid D2)[H]OC(=O)[C@@]1([H])O[C@]2(O[C@](C(=O)O[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0022848 (Zaragozic acid D2)InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23-,26+,28-,29-,30-,34+,35-,36+/m1/s1 3D Structure for NP0022848 (Zaragozic acid D2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C36H50O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 706.7820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 706.32006 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)C\C=C\C3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WDLYATMIWWDJQY-FYSMYQDTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8072167 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23376020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
