Showing NP-Card for Eutypellenoid C (NP0018589)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:15:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018589 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Eutypellenoid C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Eutypellenoid C is found in Eutypella sp. D-1. Based on a literature review very few articles have been published on Eutypellenoid C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0018589 (Eutypellenoid C)
Mrv1652306242104363D
67 70 0 0 0 0 999 V2000
6.2257 -0.4298 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -1.1524 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -0.5246 -1.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4270 0.1268 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 0.4918 -1.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1144 0.5306 -1.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1240 0.1295 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9012 0.9768 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 2.0929 1.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6689 1.7472 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3262 2.1271 1.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5249 1.2272 1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5722 1.6447 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1600 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 2.6087 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 2.2540 2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -0.2332 1.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1942 -0.7618 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -0.9340 1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6713 -0.5236 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 -1.1439 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -2.0493 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -0.8234 -2.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6492 0.5611 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -1.7998 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -0.6067 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.2968 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -1.9904 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -2.9618 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -2.2656 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -3.5972 0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -1.2851 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 -1.6463 -0.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4057 0.5711 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -0.8561 -3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -2.1473 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -0.2913 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 1.2246 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -0.1052 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.5440 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.3565 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 1.5084 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.2182 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.9326 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 2.3751 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 2.2776 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 3.1701 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 2.0615 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 1.4178 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 2.6993 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 1.9411 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 3.6590 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -1.8140 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -0.1728 4.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -0.7040 3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -0.6209 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -2.0335 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 -0.9638 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 0.8045 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 1.3539 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 0.6338 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8040 -1.4067 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -2.7820 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 -1.9206 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -4.1558 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -2.5444 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 -2.0405 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
17 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 3 1 0 0 0 0
27 7 1 0 0 0 0
32 7 1 0 0 0 0
27 10 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 6 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 1 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
23 58 1 6 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
31 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
M END
3D MOL for NP0018589 (Eutypellenoid C)
RDKit 3D
67 70 0 0 0 0 0 0 0 0999 V2000
6.2257 -0.4298 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -1.1524 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -0.5246 -1.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4270 0.1268 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 0.4918 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 0.5306 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 0.1295 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9012 0.9768 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 2.0929 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 1.7472 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3262 2.1271 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 1.2272 1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5722 1.6447 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1600 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 2.6087 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 2.2540 2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -0.2332 1.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1942 -0.7618 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -0.9340 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 -0.5236 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 -1.1439 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -2.0493 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -0.8234 -2.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6492 0.5611 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -1.7998 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -0.6067 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.2968 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -1.9904 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -2.9618 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -2.2656 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -3.5972 0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -1.2851 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 -1.6463 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 0.5711 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -0.8561 -3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -2.1473 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -0.2913 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 1.2246 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -0.1052 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.5440 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.3565 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 1.5084 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.2182 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.9326 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 2.3751 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 2.2776 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 3.1701 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 2.0615 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 1.4178 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 2.6993 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 1.9411 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 3.6590 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -1.8140 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -0.1728 4.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -0.7040 3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -0.6209 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -2.0335 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 -0.9638 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 0.8045 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 1.3539 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 0.6338 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8040 -1.4067 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -2.7820 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 -1.9206 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -4.1558 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -2.5444 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 -2.0405 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 6
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 1
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
12 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 1 0
17 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 3 1 0
27 7 1 0
32 7 1 0
27 10 1 0
1 34 1 0
1 35 1 0
2 36 1 0
4 37 1 0
4 38 1 0
4 39 1 0
5 40 1 0
5 41 1 0
6 42 1 0
6 43 1 0
9 44 1 0
9 45 1 0
10 46 1 6
11 47 1 0
11 48 1 0
12 49 1 1
15 50 1 0
15 51 1 0
15 52 1 0
18 53 1 0
18 54 1 0
18 55 1 0
19 56 1 0
19 57 1 0
23 58 1 6
24 59 1 0
24 60 1 0
24 61 1 0
25 62 1 0
25 63 1 0
25 64 1 0
31 65 1 0
33 66 1 0
33 67 1 0
M END
3D SDF for NP0018589 (Eutypellenoid C)
Mrv1652306242104363D
67 70 0 0 0 0 999 V2000
6.2257 -0.4298 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -1.1524 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -0.5246 -1.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4270 0.1268 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 0.4918 -1.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1144 0.5306 -1.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1240 0.1295 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9012 0.9768 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 2.0929 1.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6689 1.7472 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3262 2.1271 1.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5249 1.2272 1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5722 1.6447 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1600 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 2.6087 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 2.2540 2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -0.2332 1.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1942 -0.7618 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -0.9340 1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6713 -0.5236 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 -1.1439 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -2.0493 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -0.8234 -2.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6492 0.5611 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -1.7998 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -0.6067 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.2968 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -1.9904 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -2.9618 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -2.2656 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -3.5972 0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -1.2851 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 -1.6463 -0.5777 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4057 0.5711 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -0.8561 -3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -2.1473 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -0.2913 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 1.2246 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -0.1052 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.5440 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.3565 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 1.5084 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.2182 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.9326 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 2.3751 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 2.2776 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 3.1701 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 2.0615 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 1.4178 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 2.6993 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 1.9411 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 3.6590 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -1.8140 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -0.1728 4.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -0.7040 3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -0.6209 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -2.0335 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 -0.9638 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 0.8045 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 1.3539 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 0.6338 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8040 -1.4067 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -2.7820 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 -1.9206 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -4.1558 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -2.5444 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 -2.0405 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
17 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 3 1 0 0 0 0
27 7 1 0 0 0 0
32 7 1 0 0 0 0
27 10 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 6 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 1 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
23 58 1 6 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
31 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018589
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]22OC([H])([H])[C@@]3([H])C2=C(C1=O)[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-7-24(5)8-9-26-17(11-24)21(28)22(29)20-19(26)16(12-32-26)10-18(33-15(4)27)25(20,6)13-31-23(30)14(2)3/h7,14,16,18,28H,1,8-13H2,2-6H3/t16-,18+,24-,25+,26-/m0/s1
> <INCHI_KEY>
QUCYOIDEPYFKBP-CILJJMGQSA-N
> <FORMULA>
C26H34O7
> <MOLECULAR_WEIGHT>
458.551
> <EXACT_MASS>
458.230453435
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
48.889216733378944
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(1R,4S,10R,11R,13R)-11-(acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0^{1,6}.0^{13,16}]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
3.000807856999998
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.053556392922243
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7682344337358638
> <JCHEM_POLAR_SURFACE_AREA>
99.13
> <JCHEM_REFRACTIVITY>
122.4221
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4S,10R,11R,13R)-11-(acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0^{1,6}.0^{13,16}]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018589 (Eutypellenoid C)
RDKit 3D
67 70 0 0 0 0 0 0 0 0999 V2000
6.2257 -0.4298 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -1.1524 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -0.5246 -1.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4270 0.1268 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 0.4918 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 0.5306 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 0.1295 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9012 0.9768 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 2.0929 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 1.7472 0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3262 2.1271 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 1.2272 1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5722 1.6447 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1600 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 2.6087 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 2.2540 2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -0.2332 1.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1942 -0.7618 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -0.9340 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 -0.5236 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 -1.1439 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -2.0493 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 -0.8234 -2.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6492 0.5611 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -1.7998 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -0.6067 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.2968 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -1.9904 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -2.9618 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -2.2656 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -3.5972 0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -1.2851 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 -1.6463 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 0.5711 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -0.8561 -3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -2.1473 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -0.2913 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 1.2246 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -0.1052 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.5440 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.3565 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 1.5084 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.2182 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 2.9326 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 2.3751 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 2.2776 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 3.1701 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 2.0615 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 1.4178 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 2.6993 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 1.9411 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 3.6590 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -1.8140 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -0.1728 4.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -0.7040 3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3022 -0.6209 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -2.0335 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 -0.9638 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 0.8045 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 1.3539 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 0.6338 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8040 -1.4067 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -2.7820 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 -1.9206 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -4.1558 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -2.5444 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 -2.0405 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 6
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 1
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
12 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 1 0
17 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 3 1 0
27 7 1 0
32 7 1 0
27 10 1 0
1 34 1 0
1 35 1 0
2 36 1 0
4 37 1 0
4 38 1 0
4 39 1 0
5 40 1 0
5 41 1 0
6 42 1 0
6 43 1 0
9 44 1 0
9 45 1 0
10 46 1 6
11 47 1 0
11 48 1 0
12 49 1 1
15 50 1 0
15 51 1 0
15 52 1 0
18 53 1 0
18 54 1 0
18 55 1 0
19 56 1 0
19 57 1 0
23 58 1 6
24 59 1 0
24 60 1 0
24 61 1 0
25 62 1 0
25 63 1 0
25 64 1 0
31 65 1 0
33 66 1 0
33 67 1 0
M END
PDB for NP0018589 (Eutypellenoid C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 6.226 -0.430 -2.918 0.00 0.00 C+0 HETATM 2 C UNK 0 5.265 -1.152 -2.390 0.00 0.00 C+0 HETATM 3 C UNK 0 4.445 -0.525 -1.272 0.00 0.00 C+0 HETATM 4 C UNK 0 5.427 0.127 -0.306 0.00 0.00 C+0 HETATM 5 C UNK 0 3.533 0.492 -1.823 0.00 0.00 C+0 HETATM 6 C UNK 0 2.114 0.531 -1.342 0.00 0.00 C+0 HETATM 7 C UNK 0 2.124 0.130 0.119 0.00 0.00 C+0 HETATM 8 O UNK 0 2.901 0.977 0.875 0.00 0.00 O+0 HETATM 9 C UNK 0 2.121 2.093 1.236 0.00 0.00 C+0 HETATM 10 C UNK 0 0.669 1.747 0.888 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.326 2.127 1.951 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.525 1.227 1.990 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.572 1.645 1.145 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.776 2.160 1.547 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.885 2.609 0.702 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.935 2.254 2.795 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.230 -0.233 1.948 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.194 -0.762 3.394 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.403 -0.934 1.314 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.671 -0.524 -0.011 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.701 -1.144 -0.701 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.331 -2.049 -0.058 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.085 -0.823 -2.081 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.649 0.561 -2.267 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.175 -1.800 -2.506 0.00 0.00 C+0 HETATM 26 C UNK 0 0.051 -0.607 1.307 0.00 0.00 C+0 HETATM 27 C UNK 0 0.830 0.297 0.809 0.00 0.00 C+0 HETATM 28 C UNK 0 0.472 -1.990 1.240 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.170 -2.962 1.683 0.00 0.00 O+0 HETATM 30 C UNK 0 1.773 -2.266 0.593 0.00 0.00 C+0 HETATM 31 O UNK 0 2.198 -3.597 0.530 0.00 0.00 O+0 HETATM 32 C UNK 0 2.523 -1.285 0.084 0.00 0.00 C+0 HETATM 33 C UNK 0 3.782 -1.646 -0.578 0.00 0.00 C+0 HETATM 34 H UNK 0 6.406 0.571 -2.552 0.00 0.00 H+0 HETATM 35 H UNK 0 6.840 -0.856 -3.734 0.00 0.00 H+0 HETATM 36 H UNK 0 5.076 -2.147 -2.745 0.00 0.00 H+0 HETATM 37 H UNK 0 5.307 -0.291 0.717 0.00 0.00 H+0 HETATM 38 H UNK 0 5.332 1.225 -0.341 0.00 0.00 H+0 HETATM 39 H UNK 0 6.465 -0.105 -0.633 0.00 0.00 H+0 HETATM 40 H UNK 0 3.926 1.544 -1.713 0.00 0.00 H+0 HETATM 41 H UNK 0 3.472 0.357 -2.951 0.00 0.00 H+0 HETATM 42 H UNK 0 1.695 1.508 -1.540 0.00 0.00 H+0 HETATM 43 H UNK 0 1.468 -0.218 -1.852 0.00 0.00 H+0 HETATM 44 H UNK 0 2.487 2.933 0.613 0.00 0.00 H+0 HETATM 45 H UNK 0 2.248 2.375 2.288 0.00 0.00 H+0 HETATM 46 H UNK 0 0.427 2.278 -0.025 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.677 3.170 1.863 0.00 0.00 H+0 HETATM 48 H UNK 0 0.216 2.062 2.916 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.970 1.418 3.023 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.472 2.699 -0.342 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.748 1.941 0.640 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.141 3.659 0.972 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.532 -1.814 3.429 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.874 -0.173 4.043 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.182 -0.704 3.790 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.302 -0.621 1.914 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.358 -2.034 1.419 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.244 -0.964 -2.801 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.417 0.805 -1.495 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.902 1.354 -2.289 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.209 0.634 -3.247 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.804 -1.407 -3.323 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.717 -2.782 -2.741 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.837 -1.921 -1.620 0.00 0.00 H+0 HETATM 65 H UNK 0 2.047 -4.156 1.356 0.00 0.00 H+0 HETATM 66 H UNK 0 3.656 -2.544 -1.241 0.00 0.00 H+0 HETATM 67 H UNK 0 4.496 -2.041 0.216 0.00 0.00 H+0 CONECT 1 2 34 35 CONECT 2 1 3 36 CONECT 3 2 4 5 33 CONECT 4 3 37 38 39 CONECT 5 3 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 8 27 32 CONECT 8 7 9 CONECT 9 8 10 44 45 CONECT 10 9 11 27 46 CONECT 11 10 12 47 48 CONECT 12 11 13 17 49 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 50 51 52 CONECT 16 14 CONECT 17 12 18 19 26 CONECT 18 17 53 54 55 CONECT 19 17 20 56 57 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 58 CONECT 24 23 59 60 61 CONECT 25 23 62 63 64 CONECT 26 17 27 28 CONECT 27 26 7 10 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 65 CONECT 32 30 33 7 CONECT 33 32 3 66 67 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 4 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 18 CONECT 54 18 CONECT 55 18 CONECT 56 19 CONECT 57 19 CONECT 58 23 CONECT 59 24 CONECT 60 24 CONECT 61 24 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 31 CONECT 66 33 CONECT 67 33 MASTER 0 0 0 0 0 0 0 0 67 0 140 0 END SMILES for NP0018589 (Eutypellenoid C)[H]OC1=C2C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]22OC([H])([H])[C@@]3([H])C2=C(C1=O)[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H] INCHI for NP0018589 (Eutypellenoid C)InChI=1S/C26H34O7/c1-7-24(5)8-9-26-17(11-24)21(28)22(29)20-19(26)16(12-32-26)10-18(33-15(4)27)25(20,6)13-31-23(30)14(2)3/h7,14,16,18,28H,1,8-13H2,2-6H3/t16-,18+,24-,25+,26-/m0/s1 3D Structure for NP0018589 (Eutypellenoid C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H34O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 458.5510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 458.23045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,4S,10R,11R,13R)-11-(acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0^{1,6}.0^{13,16}]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,4S,10R,11R,13R)-11-(acetyloxy)-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.0^{1,6}.0^{13,16}]hexadeca-6,9(16)-dien-10-yl]methyl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=O)OC[C@]1(C)[C@@H](C[C@H]2CO[C@@]34CC[C@@](C)(CC3=C(O)C(=O)C1=C24)C=C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H34O7/c1-7-24(5)8-9-26-17(11-24)21(28)22(29)20-19(26)16(12-32-26)10-18(33-15(4)27)25(20,6)13-31-23(30)14(2)3/h7,14,16,18,28H,1,8-13H2,2-6H3/t16-,18+,24-,25+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QUCYOIDEPYFKBP-CILJJMGQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590712 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
