Showing NP-Card for Graphiumin A (NP0014091)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:21:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014091 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Graphiumin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Graphiumin A is found in Graphium. Based on a literature review very few articles have been published on (1R,4S,5S,12R,15S,16S)-16-{[(3S)-3-hydroxyoctanoyl]oxy}-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]Tetracosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014091 (Graphiumin A)
Mrv1652307042107003D
92 97 0 0 0 0 999 V2000
9.7576 0.4083 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2977 -0.3022 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3192 -1.3723 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8459 -2.0829 0.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1906 -1.2506 1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9638 -0.5258 1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8948 -1.2960 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 0.7343 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6983 1.3267 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 1.9693 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 1.1687 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 1.7582 -1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8612 2.8597 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 2.8876 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.7384 -4.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 0.8040 -3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 0.4395 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -0.5600 -2.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5176 0.0387 -1.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8844 1.2158 -1.4872 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 1.7305 0.5289 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 1.0238 1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1043 1.3073 2.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3309 -0.0171 3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -0.2637 4.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -1.5074 5.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 -2.6376 4.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 -2.7312 3.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -1.7103 2.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2817 -2.2018 1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 -1.7053 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 -0.7828 1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 -2.2313 -0.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2049 -1.3868 -0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1349 -1.4753 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 0.0040 -1.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9393 0.9184 -1.5612 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9929 1.1503 -0.5371 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0561 2.1289 -1.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7624 1.6509 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -1.0664 2.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1732 -0.3986 1.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 -0.8821 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -2.0717 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 1.5020 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.4669 1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 0.8552 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 0.7382 -1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9725 -0.2998 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6943 0.9434 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0005 1.1607 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -0.7834 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9074 0.4255 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5276 -1.0324 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8956 -2.1524 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7447 -2.6197 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 -2.9698 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 -0.4859 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 -1.9263 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -0.1610 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 -2.1392 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 1.4663 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 0.7588 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 2.2611 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 3.8706 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 3.8406 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 0.3987 -4.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.5308 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 -1.5769 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.7935 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 2.0059 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 0.6193 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -3.5244 5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -3.6754 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -0.8979 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -3.2593 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 -2.2380 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7057 -1.8351 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2556 -2.3955 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 0.5392 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 -0.0027 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3934 0.5568 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 1.9222 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5388 0.1913 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6195 1.5174 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8112 2.2157 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6114 3.1389 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5572 0.5843 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4422 2.2564 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8766 1.7802 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -1.8573 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.2500 -0.9088 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
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 18 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
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 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
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
29 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
22 45 1 6 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 12 1 0 0 0 0
48 17 1 0 0 0 0
19 43 1 1 0 0 0
47 19 1 0 0 0 0
42 22 1 0 0 0 0
41 24 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
2 52 1 0 0 0 0
2 53 1 0 0 0 0
3 54 1 0 0 0 0
3 55 1 0 0 0 0
4 56 1 0 0 0 0
4 57 1 0 0 0 0
5 58 1 0 0 0 0
5 59 1 0 0 0 0
6 60 1 1 0 0 0
7 61 1 0 0 0 0
8 62 1 0 0 0 0
8 63 1 0 0 0 0
12 64 1 1 0 0 0
13 65 1 0 0 0 0
14 66 1 0 0 0 0
16 67 1 0 0 0 0
18 68 1 0 0 0 0
18 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
25 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 1 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 6 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 1 0 0 0
48 92 1 1 0 0 0
M END
3D MOL for NP0014091 (Graphiumin A)
RDKit 3D
92 97 0 0 0 0 0 0 0 0999 V2000
9.7576 0.4083 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2977 -0.3022 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3192 -1.3723 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8459 -2.0829 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1906 -1.2506 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 -0.5258 1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8948 -1.2960 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 0.7343 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.3267 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 1.9693 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 1.1687 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 1.7582 -1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8612 2.8597 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 2.8876 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.7384 -4.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 0.8040 -3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 0.4395 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -0.5600 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 0.0387 -1.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8844 1.2158 -1.4872 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 1.7305 0.5289 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 1.0238 1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1043 1.3073 2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -0.0171 3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -0.2637 4.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -1.5074 5.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 -2.6376 4.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 -2.7312 3.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -1.7103 2.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2817 -2.2018 1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 -1.7053 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 -0.7828 1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 -2.2313 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 -1.3868 -0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1349 -1.4753 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 0.0040 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9393 0.9184 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9929 1.1503 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0561 2.1289 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7624 1.6509 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -1.0664 2.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1732 -0.3986 1.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 -0.8821 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -2.0717 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 1.5020 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.4669 1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 0.8552 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 0.7382 -1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9725 -0.2998 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6943 0.9434 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0005 1.1607 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -0.7834 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9074 0.4255 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5276 -1.0324 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8956 -2.1524 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7447 -2.6197 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 -2.9698 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 -0.4859 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 -1.9263 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -0.1610 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 -2.1392 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 1.4663 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 0.7588 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 2.2611 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 3.8706 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 3.8406 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 0.3987 -4.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.5308 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 -1.5769 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.7935 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 2.0059 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 0.6193 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -3.5244 5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -3.6754 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -0.8979 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -3.2593 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 -2.2380 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7057 -1.8351 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2556 -2.3955 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 0.5392 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 -0.0027 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3934 0.5568 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 1.9222 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5388 0.1913 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6195 1.5174 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8112 2.2157 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6114 3.1389 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5572 0.5843 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4422 2.2564 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8766 1.7802 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -1.8573 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.2500 -0.9088 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
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
19 18 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
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
29 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
22 45 1 6
45 46 2 0
45 47 1 0
47 48 1 0
48 12 1 0
48 17 1 0
19 43 1 1
47 19 1 0
42 22 1 0
41 24 1 0
1 49 1 0
1 50 1 0
1 51 1 0
2 52 1 0
2 53 1 0
3 54 1 0
3 55 1 0
4 56 1 0
4 57 1 0
5 58 1 0
5 59 1 0
6 60 1 1
7 61 1 0
8 62 1 0
8 63 1 0
12 64 1 1
13 65 1 0
14 66 1 0
16 67 1 0
18 68 1 0
18 69 1 0
23 70 1 0
23 71 1 0
25 72 1 0
27 73 1 0
28 74 1 0
29 75 1 1
33 76 1 0
33 77 1 0
34 78 1 6
35 79 1 0
36 80 1 0
36 81 1 0
37 82 1 0
37 83 1 0
38 84 1 0
38 85 1 0
39 86 1 0
39 87 1 0
40 88 1 0
40 89 1 0
40 90 1 0
41 91 1 1
48 92 1 1
M END
3D SDF for NP0014091 (Graphiumin A)
Mrv1652307042107003D
92 97 0 0 0 0 999 V2000
9.7576 0.4083 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2977 -0.3022 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3192 -1.3723 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8459 -2.0829 0.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1906 -1.2506 1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9638 -0.5258 1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8948 -1.2960 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 0.7343 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6983 1.3267 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 1.9693 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 1.1687 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 1.7582 -1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8612 2.8597 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 2.8876 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.7384 -4.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 0.8040 -3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 0.4395 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -0.5600 -2.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5176 0.0387 -1.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8844 1.2158 -1.4872 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 1.7305 0.5289 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 1.0238 1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1043 1.3073 2.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3309 -0.0171 3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -0.2637 4.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -1.5074 5.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2112 -0.7834 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9074 0.4255 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5276 -1.0324 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8956 -2.1524 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7447 -2.6197 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 -2.9698 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 -0.4859 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 -1.9263 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -0.1610 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 -2.1392 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 1.4663 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 0.7588 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 2.2611 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 3.8706 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 3.8406 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 0.3987 -4.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.5308 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 -1.5769 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.7935 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 2.0059 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 0.6193 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -3.5244 5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -3.6754 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -0.8979 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -3.2593 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 -2.2380 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1642 -0.2500 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 18 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
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 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
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
29 41 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 2 0 0 0 0
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48 12 1 0 0 0 0
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19 43 1 1 0 0 0
47 19 1 0 0 0 0
42 22 1 0 0 0 0
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1 50 1 0 0 0 0
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4 57 1 0 0 0 0
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6 60 1 1 0 0 0
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8 63 1 0 0 0 0
12 64 1 1 0 0 0
13 65 1 0 0 0 0
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23 71 1 0 0 0 0
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29 75 1 1 0 0 0
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40 88 1 0 0 0 0
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40 90 1 0 0 0 0
41 91 1 1 0 0 0
48 92 1 1 0 0 0
M END
> <DATABASE_ID>
NP0014091
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SS[C@@]5(N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C5([H])[H])C(=O)N4[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H44N2O10S2/c1-3-5-7-9-23(37)15-27(39)45-25-11-13-43-19-21-17-33-32(42)36-30-22(18-34(36,48-47-33)31(41)35(33)29(21)25)20-44-14-12-26(30)46-28(40)16-24(38)10-8-6-4-2/h11-14,19-20,23-26,29-30,37-38H,3-10,15-18H2,1-2H3/t23-,24-,25-,26-,29-,30-,33+,34+/m0/s1
> <INCHI_KEY>
KSMQCJNGMSYVJZ-SJQRTZAESA-N
> <FORMULA>
C34H44N2O10S2
> <MOLECULAR_WEIGHT>
704.85
> <EXACT_MASS>
704.243737973
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
72.19626500969352
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-{[(3S)-3-hydroxyoctanoyl]oxy}-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.7922382046666665
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.301108921073034
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.699048929745071
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987654780260804
> <JCHEM_POLAR_SURFACE_AREA>
152.14
> <JCHEM_REFRACTIVITY>
179.15980000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-{[(3S)-3-hydroxyoctanoyl]oxy}-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014091 (Graphiumin A)
RDKit 3D
92 97 0 0 0 0 0 0 0 0999 V2000
9.7576 0.4083 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2977 -0.3022 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3192 -1.3723 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8459 -2.0829 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1906 -1.2506 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 -0.5258 1.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8948 -1.2960 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 0.7343 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.3267 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 1.9693 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 1.1687 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 1.7582 -1.0841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8612 2.8597 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 2.8876 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.7384 -4.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 0.8040 -3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 0.4395 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -0.5600 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 0.0387 -1.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8844 1.2158 -1.4872 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 1.7305 0.5289 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 1.0238 1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1043 1.3073 2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -0.0171 3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -0.2637 4.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -1.5074 5.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 -2.6376 4.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7633 -1.7103 2.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2817 -2.2018 1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 -1.7053 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 -0.7828 1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 -2.2313 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 -1.3868 -0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1349 -1.4753 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1732 -0.3986 1.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3068 -2.0717 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 1.5020 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7054 2.4669 1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 0.8552 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7047 0.7382 -1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9725 -0.2998 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6943 0.9434 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0005 1.1607 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2112 -0.7834 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9074 0.4255 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5276 -1.0324 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1937 -2.9698 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 -0.4859 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 -1.9263 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -0.1610 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 -2.1392 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 1.4663 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 0.7588 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 2.2611 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 3.8706 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8981 3.8406 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 0.3987 -4.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.5308 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 -1.5769 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.7935 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 2.0059 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 0.6193 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -3.5244 5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -3.6754 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4422 2.2564 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8766 1.7802 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -1.8573 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.2500 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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25 26 1 0
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27 28 2 0
28 29 1 0
29 30 1 0
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31 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
29 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
22 45 1 6
45 46 2 0
45 47 1 0
47 48 1 0
48 12 1 0
48 17 1 0
19 43 1 1
47 19 1 0
42 22 1 0
41 24 1 0
1 49 1 0
1 50 1 0
1 51 1 0
2 52 1 0
2 53 1 0
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5 58 1 0
5 59 1 0
6 60 1 1
7 61 1 0
8 62 1 0
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12 64 1 1
13 65 1 0
14 66 1 0
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23 70 1 0
23 71 1 0
25 72 1 0
27 73 1 0
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29 75 1 1
33 76 1 0
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35 79 1 0
36 80 1 0
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37 82 1 0
37 83 1 0
38 84 1 0
38 85 1 0
39 86 1 0
39 87 1 0
40 88 1 0
40 89 1 0
40 90 1 0
41 91 1 1
48 92 1 1
M END
PDB for NP0014091 (Graphiumin A)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 9.758 0.408 -1.554 0.00 0.00 C+0 HETATM 2 C UNK 0 9.298 -0.302 -0.292 0.00 0.00 C+0 HETATM 3 C UNK 0 8.319 -1.372 -0.650 0.00 0.00 C+0 HETATM 4 C UNK 0 7.846 -2.083 0.568 0.00 0.00 C+0 HETATM 5 C UNK 0 7.191 -1.251 1.582 0.00 0.00 C+0 HETATM 6 C UNK 0 5.964 -0.526 1.256 0.00 0.00 C+0 HETATM 7 O UNK 0 4.895 -1.296 0.793 0.00 0.00 O+0 HETATM 8 C UNK 0 6.075 0.734 0.492 0.00 0.00 C+0 HETATM 9 C UNK 0 4.698 1.327 0.267 0.00 0.00 C+0 HETATM 10 O UNK 0 4.197 1.969 1.243 0.00 0.00 O+0 HETATM 11 O UNK 0 4.043 1.169 -0.931 0.00 0.00 O+0 HETATM 12 C UNK 0 2.735 1.758 -1.084 0.00 0.00 C+0 HETATM 13 C UNK 0 2.861 2.860 -2.030 0.00 0.00 C+0 HETATM 14 C UNK 0 2.764 2.888 -3.338 0.00 0.00 C+0 HETATM 15 O UNK 0 2.492 1.738 -4.118 0.00 0.00 O+0 HETATM 16 C UNK 0 1.457 0.804 -3.848 0.00 0.00 C+0 HETATM 17 C UNK 0 1.191 0.440 -2.602 0.00 0.00 C+0 HETATM 18 C UNK 0 0.077 -0.560 -2.331 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.518 0.039 -1.127 0.00 0.00 C+0 HETATM 20 S UNK 0 -1.884 1.216 -1.487 0.00 0.00 S+0 HETATM 21 S UNK 0 -2.503 1.730 0.529 0.00 0.00 S+0 HETATM 22 C UNK 0 -1.097 1.024 1.482 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.104 1.307 2.903 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.331 -0.017 3.533 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.455 -0.264 4.843 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.671 -1.507 5.469 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.277 -2.638 4.910 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.751 -2.731 3.676 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.763 -1.710 2.616 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.282 -2.202 1.412 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.448 -1.705 0.829 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.010 -0.783 1.456 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.984 -2.231 -0.443 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.205 -1.387 -0.816 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.135 -1.475 0.203 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.835 0.004 -1.170 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.939 0.918 -1.561 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.993 1.150 -0.537 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.056 2.129 -1.023 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.762 1.651 -2.254 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.403 -1.066 2.486 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.173 -0.399 1.248 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.016 -0.882 -0.105 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.307 -2.072 -0.382 0.00 0.00 O+0 HETATM 45 C UNK 0 0.127 1.502 0.740 0.00 0.00 C+0 HETATM 46 O UNK 0 0.705 2.467 1.280 0.00 0.00 O+0 HETATM 47 N UNK 0 0.511 0.855 -0.453 0.00 0.00 N+0 HETATM 48 C UNK 0 1.705 0.738 -1.276 0.00 0.00 C+0 HETATM 49 H UNK 0 9.973 -0.300 -2.374 0.00 0.00 H+0 HETATM 50 H UNK 0 10.694 0.943 -1.270 0.00 0.00 H+0 HETATM 51 H UNK 0 9.001 1.161 -1.819 0.00 0.00 H+0 HETATM 52 H UNK 0 10.211 -0.783 0.130 0.00 0.00 H+0 HETATM 53 H UNK 0 8.907 0.426 0.424 0.00 0.00 H+0 HETATM 54 H UNK 0 7.528 -1.032 -1.310 0.00 0.00 H+0 HETATM 55 H UNK 0 8.896 -2.152 -1.284 0.00 0.00 H+0 HETATM 56 H UNK 0 8.745 -2.620 1.038 0.00 0.00 H+0 HETATM 57 H UNK 0 7.194 -2.970 0.297 0.00 0.00 H+0 HETATM 58 H UNK 0 7.921 -0.486 2.004 0.00 0.00 H+0 HETATM 59 H UNK 0 6.950 -1.926 2.482 0.00 0.00 H+0 HETATM 60 H UNK 0 5.549 -0.161 2.302 0.00 0.00 H+0 HETATM 61 H UNK 0 5.274 -2.139 0.430 0.00 0.00 H+0 HETATM 62 H UNK 0 6.613 1.466 1.171 0.00 0.00 H+0 HETATM 63 H UNK 0 6.628 0.759 -0.433 0.00 0.00 H+0 HETATM 64 H UNK 0 2.549 2.261 -0.076 0.00 0.00 H+0 HETATM 65 H UNK 0 3.077 3.871 -1.631 0.00 0.00 H+0 HETATM 66 H UNK 0 2.898 3.841 -3.875 0.00 0.00 H+0 HETATM 67 H UNK 0 0.897 0.399 -4.656 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.659 -0.531 -3.163 0.00 0.00 H+0 HETATM 69 H UNK 0 0.453 -1.577 -2.241 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.186 1.794 3.313 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.953 2.006 3.151 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.373 0.619 5.441 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.382 -3.524 5.510 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.194 -3.675 3.387 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.472 -0.898 2.955 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.400 -3.259 -0.255 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.238 -2.238 -1.255 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.706 -1.835 -1.716 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.256 -2.396 0.511 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.243 0.539 -0.370 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.106 -0.003 -2.040 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.393 0.557 -2.516 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.464 1.922 -1.760 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.539 0.191 -0.331 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.620 1.517 0.429 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.811 2.216 -0.206 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.611 3.139 -1.176 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.557 0.584 -2.479 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.442 2.256 -3.126 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.877 1.780 -2.184 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.643 -1.857 2.650 0.00 0.00 H+0 HETATM 92 H UNK 0 2.164 -0.250 -0.909 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 52 53 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 8 60 CONECT 7 6 61 CONECT 8 6 9 62 63 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 48 64 CONECT 13 12 14 65 CONECT 14 13 15 66 CONECT 15 14 16 CONECT 16 15 17 67 CONECT 17 16 18 48 CONECT 18 17 19 68 69 CONECT 19 18 20 43 47 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 45 42 CONECT 23 22 24 70 71 CONECT 24 23 25 41 CONECT 25 24 26 72 CONECT 26 25 27 CONECT 27 26 28 73 CONECT 28 27 29 74 CONECT 29 28 30 41 75 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 76 77 CONECT 34 33 35 36 78 CONECT 35 34 79 CONECT 36 34 37 80 81 CONECT 37 36 38 82 83 CONECT 38 37 39 84 85 CONECT 39 38 40 86 87 CONECT 40 39 88 89 90 CONECT 41 29 42 24 91 CONECT 42 41 43 22 CONECT 43 42 44 19 CONECT 44 43 CONECT 45 22 46 47 CONECT 46 45 CONECT 47 45 48 19 CONECT 48 47 12 17 92 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 2 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 7 CONECT 62 8 CONECT 63 8 CONECT 64 12 CONECT 65 13 CONECT 66 14 CONECT 67 16 CONECT 68 18 CONECT 69 18 CONECT 70 23 CONECT 71 23 CONECT 72 25 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 33 CONECT 77 33 CONECT 78 34 CONECT 79 35 CONECT 80 36 CONECT 81 36 CONECT 82 37 CONECT 83 37 CONECT 84 38 CONECT 85 38 CONECT 86 39 CONECT 87 39 CONECT 88 40 CONECT 89 40 CONECT 90 40 CONECT 91 41 CONECT 92 48 MASTER 0 0 0 0 0 0 0 0 92 0 194 0 END SMILES for NP0014091 (Graphiumin A)[H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SS[C@@]5(N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C5([H])[H])C(=O)N4[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0014091 (Graphiumin A)InChI=1S/C34H44N2O10S2/c1-3-5-7-9-23(37)15-27(39)45-25-11-13-43-19-21-17-33-32(42)36-30-22(18-34(36,48-47-33)31(41)35(33)29(21)25)20-44-14-12-26(30)46-28(40)16-24(38)10-8-6-4-2/h11-14,19-20,23-26,29-30,37-38H,3-10,15-18H2,1-2H3/t23-,24-,25-,26-,29-,30-,33+,34+/m0/s1 3D Structure for NP0014091 (Graphiumin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C34H44N2O10S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 704.8500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 704.24374 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5S,12R,15S,16S)-16-{[(3S)-3-hydroxyoctanoyl]oxy}-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5S,12R,15S,16S)-16-{[(3S)-3-hydroxyoctanoyl]oxy}-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl (3S)-3-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H](O)CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](OC(=O)C[C@@H](O)CCCCC)[C@H]6N5C3=O)C(=O)N4[C@H]12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H44N2O10S2/c1-3-5-7-9-23(37)15-27(39)45-25-11-13-43-19-21-17-33-32(42)36-30-22(18-34(36,48-47-33)31(41)35(33)29(21)25)20-44-14-12-26(30)46-28(40)16-24(38)10-8-6-4-2/h11-14,19-20,23-26,29-30,37-38H,3-10,15-18H2,1-2H3/t23-,24-,25-,26-,29-,30-,33+,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KSMQCJNGMSYVJZ-SJQRTZAESA-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 | NPA014551 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 40256642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
