Showing NP-Card for Rubrumazine A (NP0013854)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:09:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Rubrumazine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rubrumazine A is found in Eurotium. Based on a literature review very few articles have been published on (3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methyl-3,6-dihydropyrazine-2,5-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013854 (Rubrumazine A)
Mrv1652306242119503D
65 67 0 0 0 0 999 V2000
1.8210 -4.2506 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -3.4179 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -2.1683 -1.5116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5227 -2.5137 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -1.3688 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -1.3585 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -0.9959 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 -0.2612 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 0.3114 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 0.1718 1.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2396 1.0832 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0086 2.4155 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 0.8636 0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5103 1.3269 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.7386 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -0.4818 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2263 -0.8207 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 1.0035 3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 1.1190 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 0.5524 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -0.1583 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.8427 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -1.0408 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -0.0027 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 1.3495 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 2.4532 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 3.6129 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 2.2033 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5582 2.0602 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 0.9248 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.2024 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 -1.3740 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.9966 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -5.1798 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -3.6865 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -2.8911 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -1.5590 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -3.2081 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -1.9087 -3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -0.3399 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -1.3751 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -1.2496 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 0.4989 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -0.8698 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.7935 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 2.5499 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 0.5520 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5169 1.6931 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 2.1944 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 2.6817 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.9378 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 1.1893 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -0.2271 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8634 -0.6849 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 -1.8838 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.4798 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 1.6686 4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 0.6029 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 -2.0212 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 1.5504 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.9936 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 3.0129 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 1.2467 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 1.6631 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 0.8412 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 6 0 0 0
16 17 1 0 0 0 0
9 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
22 6 2 0 0 0 0
31 24 1 0 0 0 0
21 8 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 35 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
7 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 6 0 0 0
12 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
23 59 1 0 0 0 0
25 60 1 0 0 0 0
28 61 1 6 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
M END
3D MOL for NP0013854 (Rubrumazine A)
RDKit 3D
65 67 0 0 0 0 0 0 0 0999 V2000
1.8210 -4.2506 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -3.4179 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -2.1683 -1.5116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5227 -2.5137 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -1.3688 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -1.3585 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -0.9959 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 -0.2612 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 0.3114 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 0.1718 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.0832 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0086 2.4155 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 0.8636 0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5103 1.3269 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.7386 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -0.4818 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2263 -0.8207 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 1.0035 3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 1.1190 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 0.5524 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -0.1583 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.8427 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -1.0408 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -0.0027 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 1.3495 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 2.4532 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 3.6129 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 2.2033 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5582 2.0602 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 0.9248 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.2024 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 -1.3740 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.9966 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -5.1798 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -3.6865 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -2.8911 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -1.5590 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -3.2081 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -1.9087 -3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -0.3399 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -1.3751 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -1.2496 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 0.4989 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -0.8698 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.7935 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 2.5499 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 0.5520 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5169 1.6931 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 2.1944 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 2.6817 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.9378 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 1.1893 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -0.2271 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8634 -0.6849 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 -1.8838 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.4798 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 1.6686 4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 0.6029 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 -2.0212 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 1.5504 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.9936 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 3.0129 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 1.2467 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 1.6631 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 0.8412 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 1
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
13 16 1 6
16 17 1 0
9 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
22 6 2 0
31 24 1 0
21 8 1 0
1 33 1 0
1 34 1 0
2 35 1 0
4 36 1 0
4 37 1 0
4 38 1 0
5 39 1 0
5 40 1 0
5 41 1 0
7 42 1 0
10 43 1 0
10 44 1 0
11 45 1 6
12 46 1 0
14 47 1 0
14 48 1 0
14 49 1 0
15 50 1 0
15 51 1 0
15 52 1 0
17 53 1 0
17 54 1 0
17 55 1 0
18 56 1 0
19 57 1 0
20 58 1 0
23 59 1 0
25 60 1 0
28 61 1 6
29 62 1 0
29 63 1 0
29 64 1 0
30 65 1 0
M END
3D SDF for NP0013854 (Rubrumazine A)
Mrv1652306242119503D
65 67 0 0 0 0 999 V2000
1.8210 -4.2506 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -3.4179 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -2.1683 -1.5116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5227 -2.5137 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -1.3688 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -1.3585 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -0.9959 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 -0.2612 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 0.3114 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 0.1718 1.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2396 1.0832 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0086 2.4155 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 0.8636 0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5103 1.3269 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.7386 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -0.4818 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2263 -0.8207 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 1.0035 3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 1.1190 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 0.5524 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -0.1583 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.8427 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -1.0408 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -0.0027 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 1.3495 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 2.4532 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 3.6129 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 2.2033 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5582 2.0602 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 0.9248 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.2024 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 -1.3740 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.9966 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -5.1798 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -3.6865 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -2.8911 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -1.5590 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -3.2081 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -1.9087 -3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -0.3399 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -1.3751 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -1.2496 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 0.4989 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -0.8698 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.7935 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 2.5499 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 0.5520 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5169 1.6931 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 2.1944 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 2.6817 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.9378 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 1.1893 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -0.2271 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8634 -0.6849 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 -1.8838 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.4798 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 1.6686 4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 0.6029 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 -2.0212 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 1.5504 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.9936 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 3.0129 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 1.2467 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 1.6631 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 0.8412 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 6 0 0 0
16 17 1 0 0 0 0
9 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
22 6 2 0 0 0 0
31 24 1 0 0 0 0
21 8 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 35 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
7 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 6 0 0 0
12 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
23 59 1 0 0 0 0
25 60 1 0 0 0 0
28 61 1 6 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013854
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C2N([H])C(=C(\C([H])=C3/N([H])C(=O)[C@@]([H])(N([H])C3=O)C([H])([H])[H])C2=C([H])C([H])=C1[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O4/c1-8-24(3,4)21-17(13-18-23(31)26-14(2)22(30)27-18)16-11-9-10-15(20(16)28-21)12-19(29)25(5,6)32-7/h8-11,13-14,19,28-29H,1,12H2,2-7H3,(H,26,31)(H,27,30)/b18-13-/t14-,19-/m0/s1
> <INCHI_KEY>
GLTPMFUAKYLYRX-LZDXRCLUSA-N
> <FORMULA>
C25H33N3O4
> <MOLECULAR_WEIGHT>
439.556
> <EXACT_MASS>
439.247106555
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
49.14809457282277
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methylpiperazine-2,5-dione
> <ALOGPS_LOGP>
3.67
> <JCHEM_LOGP>
2.4215757459999994
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.861414475665562
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.510531307375999
> <JCHEM_PKA_STRONGEST_BASIC>
-1.056466953294302
> <JCHEM_POLAR_SURFACE_AREA>
103.44999999999999
> <JCHEM_REFRACTIVITY>
126.39889999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.18e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methylpiperazine-2,5-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013854 (Rubrumazine A)
RDKit 3D
65 67 0 0 0 0 0 0 0 0999 V2000
1.8210 -4.2506 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -3.4179 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -2.1683 -1.5116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5227 -2.5137 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -1.3688 -2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -1.3585 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -0.9959 0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 -0.2612 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 0.3114 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 0.1718 1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.0832 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0086 2.4155 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 0.8636 0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5103 1.3269 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.7386 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -0.4818 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2263 -0.8207 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 1.0035 3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 1.1190 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 0.5524 2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -0.1583 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.8427 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0460 -1.0408 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -0.0027 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 1.3495 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 2.4532 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 3.6129 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 2.2033 -0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5582 2.0602 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 0.9248 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -0.2024 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 -1.3740 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.9966 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -5.1798 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -3.6865 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -2.8911 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -1.5590 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -3.2081 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -1.9087 -3.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -0.3399 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -1.3751 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -1.2496 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 0.4989 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -0.8698 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 0.7935 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 2.5499 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 0.5520 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5169 1.6931 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 2.1944 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 2.6817 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 1.9378 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 1.1893 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -0.2271 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8634 -0.6849 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 -1.8838 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.4798 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 1.6686 4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 0.6029 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 -2.0212 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 1.5504 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.9936 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 3.0129 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 1.2467 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 1.6631 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 0.8412 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 1
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
13 16 1 6
16 17 1 0
9 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
22 6 2 0
31 24 1 0
21 8 1 0
1 33 1 0
1 34 1 0
2 35 1 0
4 36 1 0
4 37 1 0
4 38 1 0
5 39 1 0
5 40 1 0
5 41 1 0
7 42 1 0
10 43 1 0
10 44 1 0
11 45 1 6
12 46 1 0
14 47 1 0
14 48 1 0
14 49 1 0
15 50 1 0
15 51 1 0
15 52 1 0
17 53 1 0
17 54 1 0
17 55 1 0
18 56 1 0
19 57 1 0
20 58 1 0
23 59 1 0
25 60 1 0
28 61 1 6
29 62 1 0
29 63 1 0
29 64 1 0
30 65 1 0
M END
PDB for NP0013854 (Rubrumazine A)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 1.821 -4.251 -2.297 0.00 0.00 C+0 HETATM 2 C UNK 0 1.570 -3.418 -1.282 0.00 0.00 C+0 HETATM 3 C UNK 0 0.837 -2.168 -1.512 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.523 -2.514 -2.121 0.00 0.00 C+0 HETATM 5 C UNK 0 1.575 -1.369 -2.594 0.00 0.00 C+0 HETATM 6 C UNK 0 0.621 -1.359 -0.306 0.00 0.00 C+0 HETATM 7 N UNK 0 -0.582 -0.996 0.217 0.00 0.00 N+0 HETATM 8 C UNK 0 -0.392 -0.261 1.323 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.306 0.311 2.192 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.766 0.172 1.950 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.240 1.083 0.843 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.009 2.416 1.130 0.00 0.00 O+0 HETATM 13 C UNK 0 -4.724 0.864 0.655 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.510 1.327 1.845 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.144 1.739 -0.520 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.906 -0.482 0.375 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.226 -0.821 0.181 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.799 1.004 3.270 0.00 0.00 C+0 HETATM 19 C UNK 0 0.564 1.119 3.472 0.00 0.00 C+0 HETATM 20 C UNK 0 1.445 0.552 2.611 0.00 0.00 C+0 HETATM 21 C UNK 0 0.993 -0.158 1.504 0.00 0.00 C+0 HETATM 22 C UNK 0 1.631 -0.843 0.487 0.00 0.00 C+0 HETATM 23 C UNK 0 3.046 -1.041 0.309 0.00 0.00 C+0 HETATM 24 C UNK 0 3.848 -0.003 0.165 0.00 0.00 C+0 HETATM 25 N UNK 0 3.411 1.349 0.164 0.00 0.00 N+0 HETATM 26 C UNK 0 4.328 2.453 0.036 0.00 0.00 C+0 HETATM 27 O UNK 0 4.050 3.613 0.423 0.00 0.00 O+0 HETATM 28 C UNK 0 5.650 2.203 -0.577 0.00 0.00 C+0 HETATM 29 C UNK 0 5.558 2.060 -2.097 0.00 0.00 C+0 HETATM 30 N UNK 0 6.166 0.925 -0.104 0.00 0.00 N+0 HETATM 31 C UNK 0 5.312 -0.202 0.021 0.00 0.00 C+0 HETATM 32 O UNK 0 5.753 -1.374 0.015 0.00 0.00 O+0 HETATM 33 H UNK 0 1.479 -3.997 -3.293 0.00 0.00 H+0 HETATM 34 H UNK 0 2.356 -5.180 -2.174 0.00 0.00 H+0 HETATM 35 H UNK 0 1.916 -3.687 -0.295 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.400 -2.891 -3.159 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.115 -1.559 -2.212 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.096 -3.208 -1.473 0.00 0.00 H+0 HETATM 39 H UNK 0 1.397 -1.909 -3.547 0.00 0.00 H+0 HETATM 40 H UNK 0 1.164 -0.340 -2.664 0.00 0.00 H+0 HETATM 41 H UNK 0 2.667 -1.375 -2.419 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.513 -1.250 -0.182 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.313 0.499 2.881 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.038 -0.870 1.794 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.757 0.794 -0.118 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.596 2.550 2.020 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.569 0.552 2.624 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.517 1.693 1.533 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.982 2.194 2.310 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.556 2.682 -0.519 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.230 1.938 -0.517 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.894 1.189 -1.460 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.623 -0.227 -0.688 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.863 -0.685 1.079 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.260 -1.884 -0.130 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.468 1.480 3.995 0.00 0.00 H+0 HETATM 57 H UNK 0 0.973 1.669 4.330 0.00 0.00 H+0 HETATM 58 H UNK 0 2.524 0.603 2.709 0.00 0.00 H+0 HETATM 59 H UNK 0 3.525 -2.021 0.283 0.00 0.00 H+0 HETATM 60 H UNK 0 2.400 1.550 0.236 0.00 0.00 H+0 HETATM 61 H UNK 0 6.379 2.994 -0.381 0.00 0.00 H+0 HETATM 62 H UNK 0 5.352 3.013 -2.603 0.00 0.00 H+0 HETATM 63 H UNK 0 4.853 1.247 -2.373 0.00 0.00 H+0 HETATM 64 H UNK 0 6.574 1.663 -2.395 0.00 0.00 H+0 HETATM 65 H UNK 0 7.178 0.841 0.146 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 35 CONECT 3 2 4 5 6 CONECT 4 3 36 37 38 CONECT 5 3 39 40 41 CONECT 6 3 7 22 CONECT 7 6 8 42 CONECT 8 7 9 21 CONECT 9 8 10 18 CONECT 10 9 11 43 44 CONECT 11 10 12 13 45 CONECT 12 11 46 CONECT 13 11 14 15 16 CONECT 14 13 47 48 49 CONECT 15 13 50 51 52 CONECT 16 13 17 CONECT 17 16 53 54 55 CONECT 18 9 19 56 CONECT 19 18 20 57 CONECT 20 19 21 58 CONECT 21 20 22 8 CONECT 22 21 23 6 CONECT 23 22 24 59 CONECT 24 23 25 31 CONECT 25 24 26 60 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 61 CONECT 29 28 62 63 64 CONECT 30 28 31 65 CONECT 31 30 32 24 CONECT 32 31 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 4 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 5 CONECT 42 7 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 17 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 20 CONECT 59 23 CONECT 60 25 CONECT 61 28 CONECT 62 29 CONECT 63 29 CONECT 64 29 CONECT 65 30 MASTER 0 0 0 0 0 0 0 0 65 0 134 0 END SMILES for NP0013854 (Rubrumazine A)[H]O[C@@]([H])(C([H])([H])C1=C2N([H])C(=C(\C([H])=C3/N([H])C(=O)[C@@]([H])(N([H])C3=O)C([H])([H])[H])C2=C([H])C([H])=C1[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013854 (Rubrumazine A)InChI=1S/C25H33N3O4/c1-8-24(3,4)21-17(13-18-23(31)26-14(2)22(30)27-18)16-11-9-10-15(20(16)28-21)12-19(29)25(5,6)32-7/h8-11,13-14,19,28-29H,1,12H2,2-7H3,(H,26,31)(H,27,30)/b18-13-/t14-,19-/m0/s1 3D Structure for NP0013854 (Rubrumazine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H33N3O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 439.5560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 439.24711 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methylpiperazine-2,5-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methylpiperazine-2,5-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C)(C)[C@@H](O)CC1=CC=CC2=C1NC(=C2\C=C1/NC(=O)[C@H](C)NC1=O)C(C)(C)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C25H33N3O4/c1-8-24(3,4)21-17(13-18-23(31)26-14(2)22(30)27-18)16-11-9-10-15(20(16)28-21)12-19(29)25(5,6)32-7/h8-11,13-14,19,28-29H,1,12H2,2-7H3,(H,26,31)(H,27,30)/b18-13-/t14-,19-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GLTPMFUAKYLYRX-LZDXRCLUSA-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 | NPA015999 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35516923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 118734973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
