Showing NP-Card for Graphiumin F (NP0014096)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:21:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014096 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Graphiumin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Graphiumin F is found in Graphium. Based on a literature review very few articles have been published on (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014096 (Graphiumin F)
Mrv1652307042107003D
99103 0 0 0 0 999 V2000
11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 -1.1547 0.2565 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7507 -1.3718 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9104 -1.2135 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4494 -1.4361 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -1.6233 -1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 3.2149 0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8571 -2.0227 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -2.9257 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -2.9586 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -1.7885 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5523 -0.7457 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.4767 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2464 -1.0994 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 -0.3962 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 -1.1767 -2.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2815 -0.2870 -3.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7961 -1.0420 -4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4782 0.2912 -2.5860 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3817 -0.7885 -2.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5752 -0.2577 -1.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4337 0.6101 -2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -1.9154 1.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 0.6218 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 -1.6131 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0677 -1.9711 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 0.5236 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -0.6162 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0704 0.8985 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 0.9329 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -1.4584 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7524 -1.4457 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2091 -1.1026 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2601 0.3383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8528 1.4877 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3337 0.9063 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4474 0.2498 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0405 0.0841 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7820 -1.2267 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -1.9633 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 1.4201 -0.7899 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 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 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
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 12 1 0 0 0 0
49 16 1 0 0 0 0
48 18 1 0 0 0 0
43 23 1 0 0 0 0
30 24 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
1 52 1 0 0 0 0
2 53 1 0 0 0 0
2 54 1 0 0 0 0
3 55 1 0 0 0 0
3 56 1 0 0 0 0
4 57 1 0 0 0 0
4 58 1 0 0 0 0
5 59 1 0 0 0 0
5 60 1 0 0 0 0
6 61 1 6 0 0 0
7 62 1 0 0 0 0
8 63 1 0 0 0 0
8 64 1 0 0 0 0
12 65 1 1 0 0 0
13 66 1 0 0 0 0
14 67 1 0 0 0 0
15 68 1 0 0 0 0
17 69 1 0 0 0 0
17 70 1 0 0 0 0
20 71 1 0 0 0 0
20 72 1 0 0 0 0
20 73 1 0 0 0 0
24 74 1 6 0 0 0
26 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 6 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 6 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
45 96 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
49 99 1 6 0 0 0
M END
3D MOL for NP0014096 (Graphiumin F)
RDKit 3D
99103 0 0 0 0 0 0 0 0999 V2000
11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 -1.1547 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7507 -1.3718 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9104 -1.2135 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 -1.4361 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -1.6233 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 3.2149 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8571 -2.0227 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -2.9257 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -2.9586 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -1.7885 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5523 -0.7457 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.4767 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2464 -1.0994 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 -0.3962 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 -1.1767 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2815 -0.2870 -3.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7961 -1.0420 -4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4782 0.2912 -2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3817 -0.7885 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5752 -0.2577 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4337 0.6101 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -1.9154 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 0.6218 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 -1.6131 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0677 -1.9711 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 0.5236 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -0.6162 -5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0704 0.8985 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 0.9329 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -1.4584 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7524 -1.4457 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2091 -1.1026 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2601 0.3383 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8528 1.4877 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3337 0.9063 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4474 0.2498 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0405 0.0841 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7820 -1.2267 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -1.9633 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 1.4201 -0.7899 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 2 0
16 17 1 0
17 18 1 0
18 19 1 1
19 20 1 0
18 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
25 42 1 0
42 43 1 0
43 44 1 1
44 45 1 0
43 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 12 1 0
49 16 1 0
48 18 1 0
43 23 1 0
30 24 1 0
1 50 1 0
1 51 1 0
1 52 1 0
2 53 1 0
2 54 1 0
3 55 1 0
3 56 1 0
4 57 1 0
4 58 1 0
5 59 1 0
5 60 1 0
6 61 1 6
7 62 1 0
8 63 1 0
8 64 1 0
12 65 1 1
13 66 1 0
14 67 1 0
15 68 1 0
17 69 1 0
17 70 1 0
20 71 1 0
20 72 1 0
20 73 1 0
24 74 1 6
26 75 1 0
28 76 1 0
29 77 1 0
30 78 1 6
34 79 1 0
34 80 1 0
35 81 1 6
36 82 1 0
37 83 1 0
37 84 1 0
38 85 1 0
38 86 1 0
39 87 1 0
39 88 1 0
40 89 1 0
40 90 1 0
41 91 1 0
41 92 1 0
41 93 1 0
42 94 1 0
42 95 1 0
45 96 1 0
45 97 1 0
45 98 1 0
49 99 1 6
M END
3D SDF for NP0014096 (Graphiumin F)
Mrv1652307042107003D
99103 0 0 0 0 999 V2000
11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 -1.1547 0.2565 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7507 -1.3718 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9104 -1.2135 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4494 -1.4361 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -1.6233 -1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4337 0.6101 -2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -1.9154 1.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8829 -1.7158 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0014096
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])C([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])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])C4([H])[H])[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1
> <INCHI_KEY>
NGEGLVLHXITUQH-UNGBEAOESA-N
> <FORMULA>
C36H50N2O9S2
> <MOLECULAR_WEIGHT>
718.92
> <EXACT_MASS>
718.295773546
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
76.49646807451528
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate
> <ALOGPS_LOGP>
4.02
> <JCHEM_LOGP>
4.921545517666667
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.3011089262343
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.69904893490634
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987654735110112
> <JCHEM_POLAR_SURFACE_AREA>
142.91000000000003
> <JCHEM_REFRACTIVITY>
190.15550000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014096 (Graphiumin F)
RDKit 3D
99103 0 0 0 0 0 0 0 0999 V2000
11.8617 -2.0849 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 -1.1547 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7507 -1.3718 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9104 -1.2135 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 -1.4361 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5695 -1.2749 -1.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7045 -0.0053 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -1.6233 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 -0.7601 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 -1.1845 0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 0.5381 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 1.3580 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6728 2.4442 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3681 3.7065 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 4.0863 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 3.2064 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 3.2149 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 2.1789 1.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0139 3.0378 2.6192 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 4.2518 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 1.4261 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 1.9635 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 0.1095 1.1824 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -0.8989 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8952 0.8521 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5752 -0.2577 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4337 0.6101 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9613 -0.1561 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -1.9154 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2717 -0.4367 2.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9526 -0.1873 3.7916 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -0.7812 5.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 0.1415 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 -0.3875 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 1.2641 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 1.7508 0.2576 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.9835 -3.1190 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2546 -2.1959 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7164 -1.3431 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4143 -0.1057 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6029 -2.3829 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -0.6271 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2547 -2.0272 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1097 -0.2609 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1518 -0.7711 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -2.5062 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 -2.0023 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 0.6790 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -1.5005 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -2.7129 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 0.7110 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 2.1275 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 4.4854 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 5.1446 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 4.2030 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 2.8189 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 3.9083 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 4.3407 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 5.2496 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 -1.2606 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 -3.6403 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4662 -1.8140 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 0.0693 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1413 -2.5852 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4817 -1.1974 5.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 -1.5223 4.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 0.1196 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 1.4201 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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12 65 1 1
13 66 1 0
14 67 1 0
15 68 1 0
17 69 1 0
17 70 1 0
20 71 1 0
20 72 1 0
20 73 1 0
24 74 1 6
26 75 1 0
28 76 1 0
29 77 1 0
30 78 1 6
34 79 1 0
34 80 1 0
35 81 1 6
36 82 1 0
37 83 1 0
37 84 1 0
38 85 1 0
38 86 1 0
39 87 1 0
39 88 1 0
40 89 1 0
40 90 1 0
41 91 1 0
41 92 1 0
41 93 1 0
42 94 1 0
42 95 1 0
45 96 1 0
45 97 1 0
45 98 1 0
49 99 1 6
M END
PDB for NP0014096 (Graphiumin F)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 11.862 -2.085 -0.720 0.00 0.00 C+0 HETATM 2 C UNK 0 11.213 -1.155 0.257 0.00 0.00 C+0 HETATM 3 C UNK 0 9.751 -1.372 0.465 0.00 0.00 C+0 HETATM 4 C UNK 0 8.910 -1.214 -0.778 0.00 0.00 C+0 HETATM 5 C UNK 0 7.449 -1.436 -0.461 0.00 0.00 C+0 HETATM 6 C UNK 0 6.569 -1.275 -1.668 0.00 0.00 C+0 HETATM 7 O UNK 0 6.705 -0.005 -2.180 0.00 0.00 O+0 HETATM 8 C UNK 0 5.135 -1.623 -1.346 0.00 0.00 C+0 HETATM 9 C UNK 0 4.618 -0.760 -0.266 0.00 0.00 C+0 HETATM 10 O UNK 0 4.528 -1.185 0.922 0.00 0.00 O+0 HETATM 11 O UNK 0 4.210 0.538 -0.483 0.00 0.00 O+0 HETATM 12 C UNK 0 3.707 1.358 0.582 0.00 0.00 C+0 HETATM 13 C UNK 0 4.673 2.444 0.726 0.00 0.00 C+0 HETATM 14 C UNK 0 4.368 3.707 0.655 0.00 0.00 C+0 HETATM 15 C UNK 0 2.983 4.086 0.412 0.00 0.00 C+0 HETATM 16 C UNK 0 2.026 3.206 0.255 0.00 0.00 C+0 HETATM 17 C UNK 0 0.540 3.215 0.002 0.00 0.00 C+0 HETATM 18 C UNK 0 0.116 2.179 1.028 0.00 0.00 C+0 HETATM 19 S UNK 0 -0.014 3.038 2.619 0.00 0.00 S+0 HETATM 20 C UNK 0 -1.340 4.252 2.601 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.087 1.426 0.671 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.935 1.964 -0.069 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.238 0.110 1.182 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.249 -0.899 0.890 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.857 -2.023 1.759 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.488 -2.926 2.482 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.914 -2.959 2.550 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.715 -1.789 2.694 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.552 -0.746 1.927 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.630 -0.477 0.826 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.246 -1.099 -0.330 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.859 -0.396 -1.330 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.895 0.852 -1.225 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.429 -1.177 -2.453 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.282 -0.287 -3.327 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.796 -1.042 -4.408 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.478 0.291 -2.586 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.382 -0.789 -2.076 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.575 -0.258 -1.342 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.434 0.610 -2.200 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.961 -0.156 -3.411 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.334 -1.915 1.716 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.272 -0.437 2.154 0.00 0.00 C+0 HETATM 44 S UNK 0 -0.953 -0.187 3.792 0.00 0.00 S+0 HETATM 45 C UNK 0 0.138 -0.781 5.100 0.00 0.00 C+0 HETATM 46 C UNK 0 1.071 0.142 1.953 0.00 0.00 C+0 HETATM 47 O UNK 0 2.018 -0.388 2.558 0.00 0.00 O+0 HETATM 48 N UNK 0 1.278 1.264 1.099 0.00 0.00 N+0 HETATM 49 C UNK 0 2.341 1.751 0.258 0.00 0.00 C+0 HETATM 50 H UNK 0 12.883 -1.716 -1.016 0.00 0.00 H+0 HETATM 51 H UNK 0 11.983 -3.119 -0.287 0.00 0.00 H+0 HETATM 52 H UNK 0 11.255 -2.196 -1.624 0.00 0.00 H+0 HETATM 53 H UNK 0 11.716 -1.343 1.242 0.00 0.00 H+0 HETATM 54 H UNK 0 11.414 -0.106 -0.069 0.00 0.00 H+0 HETATM 55 H UNK 0 9.603 -2.383 0.930 0.00 0.00 H+0 HETATM 56 H UNK 0 9.404 -0.627 1.225 0.00 0.00 H+0 HETATM 57 H UNK 0 9.255 -2.027 -1.480 0.00 0.00 H+0 HETATM 58 H UNK 0 9.110 -0.261 -1.302 0.00 0.00 H+0 HETATM 59 H UNK 0 7.152 -0.771 0.378 0.00 0.00 H+0 HETATM 60 H UNK 0 7.349 -2.506 -0.122 0.00 0.00 H+0 HETATM 61 H UNK 0 6.955 -2.002 -2.432 0.00 0.00 H+0 HETATM 62 H UNK 0 6.907 0.679 -1.465 0.00 0.00 H+0 HETATM 63 H UNK 0 4.523 -1.500 -2.264 0.00 0.00 H+0 HETATM 64 H UNK 0 5.055 -2.713 -1.067 0.00 0.00 H+0 HETATM 65 H UNK 0 3.695 0.711 1.506 0.00 0.00 H+0 HETATM 66 H UNK 0 5.717 2.127 0.906 0.00 0.00 H+0 HETATM 67 H UNK 0 5.149 4.485 0.775 0.00 0.00 H+0 HETATM 68 H UNK 0 2.711 5.145 0.357 0.00 0.00 H+0 HETATM 69 H UNK 0 0.112 4.203 0.166 0.00 0.00 H+0 HETATM 70 H UNK 0 0.374 2.819 -1.026 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.110 3.908 1.885 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.830 4.341 3.602 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.999 5.250 2.227 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.953 -1.261 -0.162 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.922 -3.640 3.019 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.466 -1.814 3.474 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.252 0.069 2.178 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.714 0.622 0.582 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.602 -1.613 -3.078 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.068 -1.971 -2.034 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.678 0.524 -3.717 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.497 -0.616 -5.261 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.070 0.899 -3.314 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.137 0.933 -1.777 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.827 -1.458 -1.378 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.752 -1.446 -2.906 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.209 -1.103 -0.945 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.260 0.338 -0.450 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.853 1.488 -2.529 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.334 0.906 -1.582 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.447 0.250 -4.314 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.040 0.084 -3.538 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.782 -1.227 -3.296 0.00 0.00 H+0 HETATM 94 H UNK 0 0.141 -2.585 2.425 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.018 -1.963 0.677 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.482 -1.197 5.928 0.00 0.00 H+0 HETATM 97 H UNK 0 0.885 -1.522 4.742 0.00 0.00 H+0 HETATM 98 H UNK 0 0.634 0.120 5.529 0.00 0.00 H+0 HETATM 99 H UNK 0 2.028 1.420 -0.790 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 54 CONECT 3 2 4 55 56 CONECT 4 3 5 57 58 CONECT 5 4 6 59 60 CONECT 6 5 7 8 61 CONECT 7 6 62 CONECT 8 6 9 63 64 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 49 65 CONECT 13 12 14 66 CONECT 14 13 15 67 CONECT 15 14 16 68 CONECT 16 15 17 49 CONECT 17 16 18 69 70 CONECT 18 17 19 21 48 CONECT 19 18 20 CONECT 20 19 71 72 73 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 43 CONECT 24 23 25 30 74 CONECT 25 24 26 42 CONECT 26 25 27 75 CONECT 27 26 28 CONECT 28 27 29 76 CONECT 29 28 30 77 CONECT 30 29 31 24 78 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 79 80 CONECT 35 34 36 37 81 CONECT 36 35 82 CONECT 37 35 38 83 84 CONECT 38 37 39 85 86 CONECT 39 38 40 87 88 CONECT 40 39 41 89 90 CONECT 41 40 91 92 93 CONECT 42 25 43 94 95 CONECT 43 42 44 46 23 CONECT 44 43 45 CONECT 45 44 96 97 98 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 18 CONECT 49 48 12 16 99 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 2 CONECT 55 3 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 5 CONECT 60 5 CONECT 61 6 CONECT 62 7 CONECT 63 8 CONECT 64 8 CONECT 65 12 CONECT 66 13 CONECT 67 14 CONECT 68 15 CONECT 69 17 CONECT 70 17 CONECT 71 20 CONECT 72 20 CONECT 73 20 CONECT 74 24 CONECT 75 26 CONECT 76 28 CONECT 77 29 CONECT 78 30 CONECT 79 34 CONECT 80 34 CONECT 81 35 CONECT 82 36 CONECT 83 37 CONECT 84 37 CONECT 85 38 CONECT 86 38 CONECT 87 39 CONECT 88 39 CONECT 89 40 CONECT 90 40 CONECT 91 41 CONECT 92 41 CONECT 93 41 CONECT 94 42 CONECT 95 42 CONECT 96 45 CONECT 97 45 CONECT 98 45 CONECT 99 49 MASTER 0 0 0 0 0 0 0 0 99 0 206 0 END SMILES for NP0014096 (Graphiumin F)[H]O[C@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])=C([H])C([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])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])C4([H])[H])[C@]12[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0014096 (Graphiumin F)InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1 3D Structure for NP0014096 (Graphiumin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C36H50N2O9S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 718.9200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 718.29577 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5S,11R,14S,15S)-15-{[(3S)-3-hydroxyoctanoyl]oxy}-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl (3S)-3-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H](O)CC(=O)O[C@H]1C=CC=C2C[C@]3(SC)N([C@H]12)C(=O)[C@@]1(CC2=COC=C[C@H](OC(=O)C[C@@H](O)CCCCC)[C@H]2N1C3=O)SC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3/t25-,26-,27-,28-,31-,32-,35+,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NGEGLVLHXITUQH-UNGBEAOESA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009234 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 40256647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
