Showing NP-Card for Aculin B (NP0014734)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:49:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014734 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aculin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aculin B is found in Aspergillus aculeatus. Based on a literature review very few articles have been published on Aculin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014734 (Aculin B)
Mrv1652306242120063D
69 72 0 0 0 0 999 V2000
-7.0839 1.9773 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 0.8294 -1.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2011 0.6127 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 0.6780 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.4125 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 0.7219 -2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 -0.3078 -0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5082 -1.7483 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 0.2967 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3460 -0.6030 0.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5468 -1.2826 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3319 -1.0505 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -1.9490 3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.0096 1.9700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0667 -0.2300 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1063 0.7871 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.4836 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -0.7720 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 1.4258 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9537 2.4335 -1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5265 1.7935 -2.7725 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7012 0.9684 -2.2841 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4978 0.7732 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 0.0542 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.0445 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -0.5871 -0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3826 -1.2784 0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6189 -1.8875 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3637 -0.8323 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0634 -0.2489 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9910 0.6663 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 0.4476 1.4301 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8842 -0.3450 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 -0.2314 2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 2.5824 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 2.6127 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6093 1.6393 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9281 1.0813 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -0.1159 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 0.9046 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -2.4391 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -2.1089 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -1.7496 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 1.2663 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 -1.3882 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 0.0488 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -2.1063 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -1.8285 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -1.7885 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 -3.0222 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.1003 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 1.0185 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.2269 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 1.9975 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 3.4278 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 2.6511 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.5895 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 1.1377 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 1.5398 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 0.0109 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 0.1288 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -1.3844 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -2.0867 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.5663 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -2.4642 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -1.0245 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3216 1.2675 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8641 1.4384 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 0.6611 2.3529 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 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 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
9 3 1 0 0 0 0
23 19 1 0 0 0 0
33 27 1 0 0 0 0
15 7 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
2 38 1 0 0 0 0
2 39 1 0 0 0 0
4 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 1 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 1 0 0 0
19 54 1 1 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 1 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 66 1 1 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
M END
3D MOL for NP0014734 (Aculin B)
RDKit 3D
69 72 0 0 0 0 0 0 0 0999 V2000
-7.0839 1.9773 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 0.8294 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 0.6127 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 0.6780 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.4125 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 0.7219 -2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 -0.3078 -0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5082 -1.7483 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 0.2967 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3460 -0.6030 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -1.2826 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3319 -1.0505 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -1.9490 3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.0096 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 -0.2300 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1063 0.7871 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.4836 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -0.7720 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 1.4258 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9537 2.4335 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 1.7935 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 0.9684 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 0.7732 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 0.0542 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.0445 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -0.5871 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -1.2784 0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6189 -1.8875 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3637 -0.8323 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0634 -0.2489 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9910 0.6663 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 0.4476 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -0.3450 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 -0.2314 2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 2.5824 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 2.6127 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6093 1.6393 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9281 1.0813 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -0.1159 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 0.9046 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -2.4391 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -2.1089 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -1.7496 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 1.2663 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 -1.3882 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 0.0488 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -2.1063 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -1.8285 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -1.7885 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 -3.0222 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.1003 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 1.0185 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.2269 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 1.9975 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 3.4278 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 2.6511 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.5895 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 1.1377 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 1.5398 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 0.0109 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 0.1288 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -1.3844 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -2.0867 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.5663 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -2.4642 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -1.0245 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3216 1.2675 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8641 1.4384 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 0.6611 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 6
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
9 3 1 0
23 19 1 0
33 27 1 0
15 7 1 0
1 35 1 0
1 36 1 0
1 37 1 0
2 38 1 0
2 39 1 0
4 40 1 0
8 41 1 0
8 42 1 0
8 43 1 0
9 44 1 1
10 45 1 0
10 46 1 0
11 47 1 0
13 48 1 0
13 49 1 0
13 50 1 0
14 51 1 0
14 52 1 0
15 53 1 1
19 54 1 1
20 55 1 0
20 56 1 0
21 57 1 0
21 58 1 0
22 59 1 0
22 60 1 0
26 61 1 0
26 62 1 0
27 63 1 1
28 64 1 0
28 65 1 0
30 66 1 1
31 67 1 0
32 68 1 0
32 69 1 0
M END
3D SDF for NP0014734 (Aculin B)
Mrv1652306242120063D
69 72 0 0 0 0 999 V2000
-7.0839 1.9773 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 0.8294 -1.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2011 0.6127 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 0.6780 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.4125 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 0.7219 -2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 -0.3078 -0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5082 -1.7483 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 0.2967 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3460 -0.6030 0.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5468 -1.2826 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3319 -1.0505 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -1.9490 3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.0096 1.9700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0667 -0.2300 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1063 0.7871 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.4836 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -0.7720 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 1.4258 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9537 2.4335 -1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5265 1.7935 -2.7725 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7012 0.9684 -2.2841 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4978 0.7732 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 0.0542 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.0445 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -0.5871 -0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3826 -1.2784 0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6189 -1.8875 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3637 -0.8323 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0634 -0.2489 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9910 0.6663 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 0.4476 1.4301 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8842 -0.3450 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 -0.2314 2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 2.5824 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 2.6127 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6093 1.6393 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9281 1.0813 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -0.1159 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 0.9046 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -2.4391 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -2.1089 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -1.7496 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 1.2663 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 -1.3882 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 0.0488 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -2.1063 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -1.8285 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -1.7885 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 -3.0222 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.1003 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 1.0185 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.2269 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 1.9975 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 3.4278 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 2.6511 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.5895 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 1.1377 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 1.5398 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 0.0109 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 0.1288 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -1.3844 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -2.0867 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.5663 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -2.4642 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -1.0245 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3216 1.2675 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8641 1.4384 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 0.6611 2.3529 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 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 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
9 3 1 0 0 0 0
23 19 1 0 0 0 0
33 27 1 0 0 0 0
15 7 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
2 38 1 0 0 0 0
2 39 1 0 0 0 0
4 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 1 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 1 0 0 0
19 54 1 1 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 1 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 66 1 1 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014734
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])OC([H])([H])[C@@]([H])(C(=O)C1([H])[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])C([H])([H])[C@]2([H])C(=C([H])C(=O)[C@@]12C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7,11,17-19,22,24,31H,4-6,8-10,12-14H2,1-3H3/t17-,18+,19-,22-,24+,26-/m0/s1
> <INCHI_KEY>
SFUBFTGOYAYJGE-CVKLGVJQSA-N
> <FORMULA>
C26H35NO7
> <MOLECULAR_WEIGHT>
473.566
> <EXACT_MASS>
473.241352471
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
51.01367125913495
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-1-{2-[(3S,6R)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
2.11
> <JCHEM_LOGP>
2.447227046
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.831470610367106
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.301921366273824
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2465273069674612
> <JCHEM_POLAR_SURFACE_AREA>
110.21000000000001
> <JCHEM_REFRACTIVITY>
125.01469999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl (2S)-1-{2-[(3S,6R)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014734 (Aculin B)
RDKit 3D
69 72 0 0 0 0 0 0 0 0999 V2000
-7.0839 1.9773 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 0.8294 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 0.6127 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 0.6780 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 0.4125 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 0.7219 -2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 -0.3078 -0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5082 -1.7483 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 0.2967 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3460 -0.6030 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -1.2826 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3319 -1.0505 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -1.9490 3.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.0096 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 -0.2300 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1063 0.7871 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.4836 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -0.7720 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 1.4258 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9537 2.4335 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 1.7935 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 0.9684 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 0.7732 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 0.0542 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -0.0445 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -0.5871 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -1.2784 0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6189 -1.8875 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3637 -0.8323 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0634 -0.2489 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9910 0.6663 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 0.4476 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -0.3450 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 -0.2314 2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 2.5824 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 2.6127 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6093 1.6393 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9281 1.0813 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 -0.1159 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 0.9046 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -2.4391 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -2.1089 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -1.7496 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 1.2663 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 -1.3882 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 0.0488 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -2.1063 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -1.8285 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -1.7885 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 -3.0222 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.1003 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 1.0185 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.2269 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 1.9975 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 3.4278 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 2.6511 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 2.5895 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 1.1377 -3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 1.5398 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 0.0109 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 0.1288 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -1.3844 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -2.0867 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.5663 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -2.4642 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -1.0245 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3216 1.2675 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8641 1.4384 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 0.6611 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 6
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
9 3 1 0
23 19 1 0
33 27 1 0
15 7 1 0
1 35 1 0
1 36 1 0
1 37 1 0
2 38 1 0
2 39 1 0
4 40 1 0
8 41 1 0
8 42 1 0
8 43 1 0
9 44 1 1
10 45 1 0
10 46 1 0
11 47 1 0
13 48 1 0
13 49 1 0
13 50 1 0
14 51 1 0
14 52 1 0
15 53 1 1
19 54 1 1
20 55 1 0
20 56 1 0
21 57 1 0
21 58 1 0
22 59 1 0
22 60 1 0
26 61 1 0
26 62 1 0
27 63 1 1
28 64 1 0
28 65 1 0
30 66 1 1
31 67 1 0
32 68 1 0
32 69 1 0
M END
PDB for NP0014734 (Aculin B)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 -7.084 1.977 -0.455 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.687 0.829 -1.325 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.201 0.613 -1.199 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.332 0.678 -2.184 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.985 0.413 -1.694 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.919 0.722 -2.241 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.220 -0.308 -0.402 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.508 -1.748 -0.812 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.491 0.297 0.059 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.346 -0.603 0.927 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.547 -1.283 1.968 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.332 -1.050 2.405 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.855 -1.949 3.472 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.385 -0.010 1.970 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.067 -0.230 0.519 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.106 0.787 0.185 0.00 0.00 O+0 HETATM 17 C UNK 0 0.203 0.484 -0.133 0.00 0.00 C+0 HETATM 18 O UNK 0 0.472 -0.772 -0.111 0.00 0.00 O+0 HETATM 19 C UNK 0 1.266 1.426 -0.477 0.00 0.00 C+0 HETATM 20 C UNK 0 0.954 2.434 -1.524 0.00 0.00 C+0 HETATM 21 C UNK 0 1.527 1.794 -2.773 0.00 0.00 C+0 HETATM 22 C UNK 0 2.701 0.968 -2.284 0.00 0.00 C+0 HETATM 23 N UNK 0 2.498 0.773 -0.855 0.00 0.00 N+0 HETATM 24 C UNK 0 3.382 0.054 -0.012 0.00 0.00 C+0 HETATM 25 O UNK 0 3.102 -0.045 1.211 0.00 0.00 O+0 HETATM 26 C UNK 0 4.618 -0.587 -0.495 0.00 0.00 C+0 HETATM 27 C UNK 0 5.383 -1.278 0.605 0.00 0.00 C+0 HETATM 28 C UNK 0 6.619 -1.888 -0.063 0.00 0.00 C+0 HETATM 29 O UNK 0 7.364 -0.832 -0.577 0.00 0.00 O+0 HETATM 30 C UNK 0 8.063 -0.249 0.472 0.00 0.00 C+0 HETATM 31 O UNK 0 8.991 0.666 -0.019 0.00 0.00 O+0 HETATM 32 C UNK 0 7.116 0.448 1.430 0.00 0.00 C+0 HETATM 33 C UNK 0 5.884 -0.345 1.639 0.00 0.00 C+0 HETATM 34 O UNK 0 5.268 -0.231 2.677 0.00 0.00 O+0 HETATM 35 H UNK 0 -6.196 2.582 -0.238 0.00 0.00 H+0 HETATM 36 H UNK 0 -7.843 2.613 -0.983 0.00 0.00 H+0 HETATM 37 H UNK 0 -7.609 1.639 0.482 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.928 1.081 -2.371 0.00 0.00 H+0 HETATM 39 H UNK 0 -7.234 -0.116 -1.101 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.617 0.905 -3.221 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.598 -2.439 0.024 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.683 -2.109 -1.468 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.429 -1.750 -1.397 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.363 1.266 0.592 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.859 -1.388 0.328 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.077 0.049 1.446 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.049 -2.106 2.447 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.422 -1.829 4.421 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.784 -1.789 3.726 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.921 -3.022 3.139 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.404 -0.100 2.518 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.736 1.018 2.185 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.535 -1.227 0.468 0.00 0.00 H+0 HETATM 54 H UNK 0 1.513 1.998 0.467 0.00 0.00 H+0 HETATM 55 H UNK 0 1.441 3.428 -1.328 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.118 2.651 -1.620 0.00 0.00 H+0 HETATM 57 H UNK 0 1.809 2.590 -3.480 0.00 0.00 H+0 HETATM 58 H UNK 0 0.798 1.138 -3.273 0.00 0.00 H+0 HETATM 59 H UNK 0 3.615 1.540 -2.507 0.00 0.00 H+0 HETATM 60 H UNK 0 2.733 0.011 -2.841 0.00 0.00 H+0 HETATM 61 H UNK 0 5.246 0.129 -1.062 0.00 0.00 H+0 HETATM 62 H UNK 0 4.311 -1.384 -1.213 0.00 0.00 H+0 HETATM 63 H UNK 0 4.746 -2.087 1.005 0.00 0.00 H+0 HETATM 64 H UNK 0 6.250 -2.566 -0.865 0.00 0.00 H+0 HETATM 65 H UNK 0 7.145 -2.464 0.713 0.00 0.00 H+0 HETATM 66 H UNK 0 8.596 -1.024 1.086 0.00 0.00 H+0 HETATM 67 H UNK 0 9.322 1.268 0.693 0.00 0.00 H+0 HETATM 68 H UNK 0 6.864 1.438 0.971 0.00 0.00 H+0 HETATM 69 H UNK 0 7.673 0.661 2.353 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 38 39 CONECT 3 2 4 9 CONECT 4 3 5 40 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 15 CONECT 8 7 41 42 43 CONECT 9 7 10 3 44 CONECT 10 9 11 45 46 CONECT 11 10 12 47 CONECT 12 11 13 14 CONECT 13 12 48 49 50 CONECT 14 12 15 51 52 CONECT 15 14 16 7 53 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 23 54 CONECT 20 19 21 55 56 CONECT 21 20 22 57 58 CONECT 22 21 23 59 60 CONECT 23 22 24 19 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 61 62 CONECT 27 26 28 33 63 CONECT 28 27 29 64 65 CONECT 29 28 30 CONECT 30 29 31 32 66 CONECT 31 30 67 CONECT 32 30 33 68 69 CONECT 33 32 34 27 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 2 CONECT 40 4 CONECT 41 8 CONECT 42 8 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 13 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 19 CONECT 55 20 CONECT 56 20 CONECT 57 21 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 26 CONECT 62 26 CONECT 63 27 CONECT 64 28 CONECT 65 28 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 32 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0014734 (Aculin B)[H]O[C@]1([H])OC([H])([H])[C@@]([H])(C(=O)C1([H])[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])C([H])([H])[C@]2([H])C(=C([H])C(=O)[C@@]12C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0014734 (Aculin B)InChI=1S/C26H35NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7,11,17-19,22,24,31H,4-6,8-10,12-14H2,1-3H3/t17-,18+,19-,22-,24+,26-/m0/s1 3D Structure for NP0014734 (Aculin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H35NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 473.5660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 473.24135 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-1-{2-[(3S,6R)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl (2S)-1-{2-[(3S,6R)-6-hydroxy-4-oxooxan-3-yl]acetyl}pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1=CC(=O)[C@]2(C)C1CC=C(C)C[C@@H]2OC(=O)C1CCCN1C(=O)CC1COC(O)CC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H35NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7,11,17-19,22,24,31H,4-6,8-10,12-14H2,1-3H3/t17?,18?,19?,22-,24?,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SFUBFTGOYAYJGE-CVKLGVJQSA-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 | NPA002717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583848 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
