Showing NP-Card for Roseoferin A3 (NP0003263)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003263 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Roseoferin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Roseoferin A3 is found in Mycogone rosea. Based on a literature review very few articles have been published on 6-hydroxy-2-({hydroxy[1-(2-methyldecanoyl)pyrrolidin-2-yl]methylidene}amino)-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(2-hydroxyethyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]ethyl}-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003263 (Roseoferin A3)
Mrv1652307012117073D
189189 0 0 0 0 999 V2000
-6.4940 1.7366 -6.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3865 -4.4600 1.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8066 -4.5790 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003263 (Roseoferin A3)
RDKit 3D
189189 0 0 0 0 0 0 0 0999 V2000
-6.4940 1.7366 -6.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9124 0.4468 -5.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0017 0.2552 -4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 -1.0590 -3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4792 -1.2564 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 -2.5793 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -2.7713 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 -4.1024 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -4.4600 1.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
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81189 1 0
M END
3D SDF for NP0003263 (Roseoferin A3)
Mrv1652307012117073D
189189 0 0 0 0 999 V2000
-6.4940 1.7366 -6.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0537 9.8272 -0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8314 8.5495 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 10.9281 -1.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4677 11.5504 -1.3957 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.5594 10.8637 -1.9706 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3621 10.5543 -3.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5007 9.8753 -3.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 2.5577 3.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3619 1.4151 3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 2.2355 5.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5452 0.8291 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 2.1280 -1.7629 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2610 1.6263 -3.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 1.9879 -1.9527 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5763 2.1289 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6987 2.3899 -5.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 2.2423 -6.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4532 1.6072 -6.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4789 -0.3767 -6.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 0.3937 -6.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 1.0482 -3.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0349 0.2899 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 -1.8642 -4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 -1.0384 -4.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 -0.4210 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5065 -1.2281 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 -3.3833 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 -2.6424 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 -1.9372 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0293 -2.8214 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -4.0374 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 -4.8943 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -3.6244 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 -4.9432 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4115 -5.2557 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 -3.5241 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 -3.8103 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 -3.7043 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -4.2498 3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 -4.5724 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 -6.7672 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -6.4243 3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -7.5966 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 -7.9466 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 -6.3312 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 -8.5882 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 -7.6654 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 -9.6338 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -10.2453 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 -9.8606 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -11.1721 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -7.7164 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -8.2551 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 -9.1378 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -10.5222 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6970 -10.9057 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -10.6856 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 -9.9670 3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7585 -10.2976 3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2322 -8.0103 4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 -7.4888 3.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 -8.7258 4.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 -5.5314 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4325 -4.3637 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2316 -4.9556 -3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1236 -3.7700 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9845 -5.4932 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 -2.0485 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -0.6836 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6560 0.9906 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 -0.0990 -3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7959 0.4777 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -0.1944 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 1.3550 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 1.8383 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.1257 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 3.1353 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 1.6435 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 4.8029 4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 7.5459 5.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 6.4109 5.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 7.6524 4.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 6.1548 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 6.1461 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 4.6240 4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 8.3391 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 6.7621 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 7.1062 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 8.1191 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 10.3385 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 9.4909 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 10.4131 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 9.3691 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 10.1397 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 7.6373 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 8.4802 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 8.5054 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 10.5766 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 11.7492 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3609 12.5059 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 9.9752 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 11.5747 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 11.4829 -4.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 9.9189 -3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 8.8924 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 3.4821 3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 1.2847 4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 1.8302 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 0.4794 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 2.3350 5.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 2.8988 5.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 0.8366 5.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 0.2382 5.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 0.2744 4.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 3.1493 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 1.6111 -3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 2.4405 -3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 0.7072 -3.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 0.9834 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 2.7204 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6107 3.1928 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 1.4059 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 1.8701 -1.1152 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 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 1 0 0 0 0
18 19 2 0 0 0 0
18 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
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
21 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 1 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 6 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
61 64 1 1 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
51 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
47 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
17 13 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 1 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 1 0 0 0
20110 1 0 0 0 0
21111 1 6 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 1 0 0 0
27121 1 0 0 0 0
28122 1 0 0 0 0
28123 1 0 0 0 0
31124 1 0 0 0 0
31125 1 0 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
32128 1 0 0 0 0
35129 1 0 0 0 0
36130 1 1 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
40134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
42137 1 0 0 0 0
43138 1 0 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 1 0 0 0
50143 1 0 0 0 0
51144 1 1 0 0 0
54145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
60152 1 0 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
66159 1 0 0 0 0
67160 1 1 0 0 0
68161 1 0 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
72169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 0 0 0 0
74172 1 1 0 0 0
75173 1 0 0 0 0
75174 1 0 0 0 0
75175 1 0 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 1 0 0 0
79182 1 0 0 0 0
79183 1 0 0 0 0
79184 1 0 0 0 0
80185 1 0 0 0 0
80186 1 0 0 0 0
81187 1 0 0 0 0
81188 1 0 0 0 0
81189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003263
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H108N10O12/c1-17-21-22-23-24-25-27-39(8)53(78)69-30-26-28-45(69)50(75)63-44(33-36(5)32-43(72)34-42(71)20-4)49(74)62-41(10)48(73)66-57(11,12)55(80)65-46(37(6)18-2)51(76)64-47(38(7)19-3)52(77)67-59(15,16)56(81)68-58(13,14)54(79)61-40(9)35-60-29-31-70/h36-41,43-47,60,70,72H,17-35H2,1-16H3,(H,61,79)(H,62,74)(H,63,75)(H,64,76)(H,65,80)(H,66,73)(H,67,77)(H,68,81)/t36-,37-,38-,39+,40+,41-,43-,44+,45+,46+,47+/m0/s1
> <INCHI_KEY>
NZZGMDXAMVHVKY-UHFFFAOYSA-N
> <FORMULA>
C59H108N10O12
> <MOLECULAR_WEIGHT>
1149.571
> <EXACT_MASS>
1148.814818958
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
129.942380886174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,6S)-6-hydroxy-N-[(1S)-1-[(1-{[(1R,2S)-1-{[(1R,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
3.920823834333338
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.008319329899386
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.612292417025307
> <JCHEM_PKA_STRONGEST_BASIC>
9.181702323088382
> <JCHEM_POLAR_SURFACE_AREA>
322.6699999999999
> <JCHEM_REFRACTIVITY>
310.4434000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6S)-6-hydroxy-N-[(1S)-1-[(1-{[(1R,2S)-1-{[(1R,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003263 (Roseoferin A3)
RDKit 3D
189189 0 0 0 0 0 0 0 0999 V2000
-6.4940 1.7366 -6.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9124 0.4468 -5.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0017 0.2552 -4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 -1.0590 -3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4792 -1.2564 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 -2.5793 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -2.7713 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 -4.1024 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -4.4600 1.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8066 -4.5790 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 -5.6984 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 -6.8355 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 -5.5414 1.7012 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -4.3100 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 -4.7315 2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -6.2221 2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -6.6009 1.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3943 -6.4708 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8018 -5.5937 -0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -7.2338 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -6.9227 -1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7854 -8.0765 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -9.0993 -1.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8425 -10.1679 -2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 -8.5826 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -9.6238 -0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2171 -10.7033 -1.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -10.1229 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0465 -9.0891 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 -7.9095 1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 -9.5111 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 -8.3599 4.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 -5.9202 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -5.5871 0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -5.3192 -1.9441 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 -4.3155 -1.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4743 -4.6460 -2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003263 (Roseoferin A3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.494 1.737 -6.181 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.912 0.447 -5.707 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.002 0.255 -4.201 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.380 -1.059 -3.813 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.479 -1.256 -2.318 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.848 -2.579 -1.964 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.981 -2.771 -0.444 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.316 -4.102 -0.175 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.386 -4.460 1.287 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.807 -4.579 1.746 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.584 -5.698 1.475 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.094 -6.835 1.424 0.00 0.00 O+0 HETATM 13 N UNK 0 -2.207 -5.541 1.701 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.451 -4.310 1.916 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.203 -4.731 2.683 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.360 -6.222 2.907 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.197 -6.601 1.691 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.394 -6.471 0.447 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.802 -5.594 -0.390 0.00 0.00 O+0 HETATM 20 N UNK 0 0.762 -7.234 0.149 0.00 0.00 N+0 HETATM 21 C UNK 0 1.427 -6.923 -1.122 0.00 0.00 C+0 HETATM 22 C UNK 0 1.785 -8.076 -1.948 0.00 0.00 C+0 HETATM 23 C UNK 0 2.723 -9.099 -1.418 0.00 0.00 C+0 HETATM 24 C UNK 0 2.842 -10.168 -2.530 0.00 0.00 C+0 HETATM 25 C UNK 0 4.131 -8.583 -1.172 0.00 0.00 C+0 HETATM 26 C UNK 0 5.062 -9.624 -0.677 0.00 0.00 C+0 HETATM 27 O UNK 0 5.217 -10.703 -1.551 0.00 0.00 O+0 HETATM 28 C UNK 0 4.892 -10.123 0.706 0.00 0.00 C+0 HETATM 29 C UNK 0 5.046 -9.089 1.738 0.00 0.00 C+0 HETATM 30 O UNK 0 5.243 -7.910 1.519 0.00 0.00 O+0 HETATM 31 C UNK 0 4.958 -9.511 3.170 0.00 0.00 C+0 HETATM 32 C UNK 0 5.195 -8.360 4.102 0.00 0.00 C+0 HETATM 33 C UNK 0 2.495 -5.920 -0.875 0.00 0.00 C+0 HETATM 34 O UNK 0 2.771 -5.587 0.311 0.00 0.00 O+0 HETATM 35 N UNK 0 3.211 -5.319 -1.944 0.00 0.00 N+0 HETATM 36 C UNK 0 4.242 -4.316 -1.628 0.00 0.00 C+0 HETATM 37 C UNK 0 5.474 -4.646 -2.415 0.00 0.00 C+0 HETATM 38 C UNK 0 3.735 -2.933 -1.955 0.00 0.00 C+0 HETATM 39 O UNK 0 2.812 -2.817 -2.790 0.00 0.00 O+0 HETATM 40 N UNK 0 4.300 -1.842 -1.315 0.00 0.00 N+0 HETATM 41 C UNK 0 3.947 -0.446 -1.477 0.00 0.00 C+0 HETATM 42 C UNK 0 4.228 -0.037 -2.909 0.00 0.00 C+0 HETATM 43 C UNK 0 4.787 0.383 -0.555 0.00 0.00 C+0 HETATM 44 C UNK 0 2.485 -0.285 -1.160 0.00 0.00 C+0 HETATM 45 O UNK 0 1.830 -1.314 -0.927 0.00 0.00 O+0 HETATM 46 N UNK 0 1.879 0.982 -1.129 0.00 0.00 N+0 HETATM 47 C UNK 0 0.402 1.136 -0.818 0.00 0.00 C+0 HETATM 48 C UNK 0 0.375 1.419 0.621 0.00 0.00 C+0 HETATM 49 O UNK 0 1.108 0.581 1.306 0.00 0.00 O+0 HETATM 50 N UNK 0 -0.249 2.375 1.355 0.00 0.00 N+0 HETATM 51 C UNK 0 -0.134 2.460 2.844 0.00 0.00 C+0 HETATM 52 C UNK 0 0.645 3.745 2.977 0.00 0.00 C+0 HETATM 53 O UNK 0 1.668 3.918 2.213 0.00 0.00 O+0 HETATM 54 N UNK 0 0.324 4.773 3.871 0.00 0.00 N+0 HETATM 55 C UNK 0 1.140 6.004 3.921 0.00 0.00 C+0 HETATM 56 C UNK 0 0.675 6.948 4.992 0.00 0.00 C+0 HETATM 57 C UNK 0 2.592 5.716 4.086 0.00 0.00 C+0 HETATM 58 C UNK 0 0.950 6.703 2.588 0.00 0.00 C+0 HETATM 59 O UNK 0 0.135 6.149 1.816 0.00 0.00 O+0 HETATM 60 N UNK 0 1.634 7.891 2.236 0.00 0.00 N+0 HETATM 61 C UNK 0 1.374 8.502 0.933 0.00 0.00 C+0 HETATM 62 C UNK 0 1.611 7.587 -0.213 0.00 0.00 C+0 HETATM 63 C UNK 0 2.262 9.739 0.754 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.036 8.945 0.956 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.734 8.973 1.997 0.00 0.00 O+0 HETATM 66 N UNK 0 -0.643 9.366 -0.271 0.00 0.00 N+0 HETATM 67 C UNK 0 -2.054 9.827 -0.272 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.831 8.550 -0.641 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.224 10.928 -1.245 0.00 0.00 C+0 HETATM 70 N UNK 0 -3.468 11.550 -1.396 0.00 0.00 N+0 HETATM 71 C UNK 0 -4.559 10.864 -1.971 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.362 10.554 -3.447 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.501 9.875 -3.875 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.392 2.558 3.562 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.362 1.415 3.212 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.075 2.236 5.055 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.545 0.829 5.220 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.168 2.128 -1.763 0.00 0.00 C+0 HETATM 79 C UNK 0 0.261 1.626 -3.227 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.677 1.988 -1.953 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.576 2.129 -0.813 0.00 0.00 C+0 HETATM 82 H UNK 0 -6.699 2.390 -5.308 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.754 2.242 -6.862 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.453 1.607 -6.709 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.479 -0.377 -6.196 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.843 0.394 -6.006 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.414 1.048 -3.696 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.035 0.290 -3.840 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.914 -1.864 -4.340 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.296 -1.038 -4.081 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.922 -0.421 -1.828 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.506 -1.228 -1.952 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.459 -3.383 -2.449 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.784 -2.642 -2.257 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.411 -1.937 0.037 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.029 -2.821 -0.150 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.244 -4.037 -0.512 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.817 -4.894 -0.789 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.945 -3.624 1.914 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.778 -4.943 2.800 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.412 -5.256 1.126 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.214 -3.524 1.742 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.237 -3.810 0.983 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.067 -3.704 2.631 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.147 -4.250 3.663 0.00 0.00 H+0 HETATM 106 H UNK 0 0.683 -4.572 2.062 0.00 0.00 H+0 HETATM 107 H UNK 0 0.579 -6.767 2.974 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.979 -6.424 3.797 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.595 -7.597 1.836 0.00 0.00 H+0 HETATM 110 H UNK 0 1.077 -7.947 0.804 0.00 0.00 H+0 HETATM 111 H UNK 0 0.654 -6.331 -1.713 0.00 0.00 H+0 HETATM 112 H UNK 0 0.874 -8.588 -2.356 0.00 0.00 H+0 HETATM 113 H UNK 0 2.282 -7.665 -2.890 0.00 0.00 H+0 HETATM 114 H UNK 0 2.407 -9.634 -0.526 0.00 0.00 H+0 HETATM 115 H UNK 0 1.807 -10.245 -2.988 0.00 0.00 H+0 HETATM 116 H UNK 0 3.500 -9.861 -3.338 0.00 0.00 H+0 HETATM 117 H UNK 0 3.016 -11.172 -2.103 0.00 0.00 H+0 HETATM 118 H UNK 0 4.174 -7.716 -0.526 0.00 0.00 H+0 HETATM 119 H UNK 0 4.510 -8.255 -2.177 0.00 0.00 H+0 HETATM 120 H UNK 0 6.100 -9.138 -0.690 0.00 0.00 H+0 HETATM 121 H UNK 0 5.865 -10.522 -2.258 0.00 0.00 H+0 HETATM 122 H UNK 0 5.697 -10.906 0.878 0.00 0.00 H+0 HETATM 123 H UNK 0 3.953 -10.686 0.892 0.00 0.00 H+0 HETATM 124 H UNK 0 3.985 -9.967 3.383 0.00 0.00 H+0 HETATM 125 H UNK 0 5.758 -10.298 3.309 0.00 0.00 H+0 HETATM 126 H UNK 0 4.232 -8.010 4.524 0.00 0.00 H+0 HETATM 127 H UNK 0 5.687 -7.489 3.605 0.00 0.00 H+0 HETATM 128 H UNK 0 5.845 -8.726 4.949 0.00 0.00 H+0 HETATM 129 H UNK 0 3.070 -5.531 -2.950 0.00 0.00 H+0 HETATM 130 H UNK 0 4.433 -4.364 -0.538 0.00 0.00 H+0 HETATM 131 H UNK 0 5.232 -4.956 -3.451 0.00 0.00 H+0 HETATM 132 H UNK 0 6.124 -3.770 -2.490 0.00 0.00 H+0 HETATM 133 H UNK 0 5.984 -5.493 -1.907 0.00 0.00 H+0 HETATM 134 H UNK 0 5.094 -2.049 -0.632 0.00 0.00 H+0 HETATM 135 H UNK 0 5.041 -0.684 -3.353 0.00 0.00 H+0 HETATM 136 H UNK 0 4.656 0.991 -2.965 0.00 0.00 H+0 HETATM 137 H UNK 0 3.295 -0.099 -3.474 0.00 0.00 H+0 HETATM 138 H UNK 0 5.796 0.478 -0.969 0.00 0.00 H+0 HETATM 139 H UNK 0 4.871 -0.194 0.405 0.00 0.00 H+0 HETATM 140 H UNK 0 4.286 1.355 -0.326 0.00 0.00 H+0 HETATM 141 H UNK 0 2.382 1.838 -1.301 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.000 0.126 -1.052 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.818 3.135 0.988 0.00 0.00 H+0 HETATM 144 H UNK 0 0.496 1.644 3.148 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.488 4.803 4.512 0.00 0.00 H+0 HETATM 146 H UNK 0 1.544 7.546 5.358 0.00 0.00 H+0 HETATM 147 H UNK 0 0.281 6.411 5.890 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.062 7.652 4.573 0.00 0.00 H+0 HETATM 149 H UNK 0 2.935 6.155 5.074 0.00 0.00 H+0 HETATM 150 H UNK 0 3.251 6.146 3.303 0.00 0.00 H+0 HETATM 151 H UNK 0 2.767 4.624 4.144 0.00 0.00 H+0 HETATM 152 H UNK 0 2.312 8.339 2.860 0.00 0.00 H+0 HETATM 153 H UNK 0 0.889 6.762 -0.289 0.00 0.00 H+0 HETATM 154 H UNK 0 2.636 7.106 -0.140 0.00 0.00 H+0 HETATM 155 H UNK 0 1.622 8.119 -1.201 0.00 0.00 H+0 HETATM 156 H UNK 0 2.325 10.338 1.704 0.00 0.00 H+0 HETATM 157 H UNK 0 3.222 9.491 0.313 0.00 0.00 H+0 HETATM 158 H UNK 0 1.741 10.413 0.037 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.161 9.369 -1.197 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.310 10.140 0.744 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.215 7.637 -0.400 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.701 8.480 0.010 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.035 8.505 -1.727 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.846 10.577 -2.258 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.489 11.749 -0.930 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.361 12.506 -1.744 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.821 9.975 -1.387 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.445 11.575 -1.915 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.223 11.483 -4.039 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.473 9.919 -3.587 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.398 8.892 -3.766 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.954 3.482 3.554 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.020 1.285 4.097 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.040 1.830 2.416 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.886 0.479 2.975 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.974 2.335 5.662 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.314 2.899 5.470 0.00 0.00 H+0 HETATM 178 H UNK 0 0.416 0.837 5.769 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.228 0.238 5.919 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.381 0.274 4.288 0.00 0.00 H+0 HETATM 181 H UNK 0 0.127 3.149 -1.703 0.00 0.00 H+0 HETATM 182 H UNK 0 1.339 1.611 -3.289 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.140 2.441 -3.852 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.287 0.707 -3.450 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.845 0.983 -2.452 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.017 2.720 -2.751 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.611 3.193 -0.484 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.384 1.406 0.004 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.660 1.870 -1.115 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 87 88 CONECT 4 3 5 89 90 CONECT 5 4 6 91 92 CONECT 6 5 7 93 94 CONECT 7 6 8 95 96 CONECT 8 7 9 97 98 CONECT 9 8 10 11 99 CONECT 10 9 100 101 102 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 17 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 107 108 CONECT 17 16 18 13 109 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 110 CONECT 21 20 22 33 111 CONECT 22 21 23 112 113 CONECT 23 22 24 25 114 CONECT 24 23 115 116 117 CONECT 25 23 26 118 119 CONECT 26 25 27 28 120 CONECT 27 26 121 CONECT 28 26 29 122 123 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 124 125 CONECT 32 31 126 127 128 CONECT 33 21 34 35 CONECT 34 33 CONECT 35 33 36 129 CONECT 36 35 37 38 130 CONECT 37 36 131 132 133 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 134 CONECT 41 40 42 43 44 CONECT 42 41 135 136 137 CONECT 43 41 138 139 140 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 47 141 CONECT 47 46 48 78 142 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 143 CONECT 51 50 52 74 144 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 145 CONECT 55 54 56 57 58 CONECT 56 55 146 147 148 CONECT 57 55 149 150 151 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 152 CONECT 61 60 62 63 64 CONECT 62 61 153 154 155 CONECT 63 61 156 157 158 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 159 CONECT 67 66 68 69 160 CONECT 68 67 161 162 163 CONECT 69 67 70 164 165 CONECT 70 69 71 166 CONECT 71 70 72 167 168 CONECT 72 71 73 169 170 CONECT 73 72 171 CONECT 74 51 75 76 172 CONECT 75 74 173 174 175 CONECT 76 74 77 176 177 CONECT 77 76 178 179 180 CONECT 78 47 79 80 181 CONECT 79 78 182 183 184 CONECT 80 78 81 185 186 CONECT 81 80 187 188 189 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 10 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 17 CONECT 110 20 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 27 CONECT 122 28 CONECT 123 28 CONECT 124 31 CONECT 125 31 CONECT 126 32 CONECT 127 32 CONECT 128 32 CONECT 129 35 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 37 CONECT 134 40 CONECT 135 42 CONECT 136 42 CONECT 137 42 CONECT 138 43 CONECT 139 43 CONECT 140 43 CONECT 141 46 CONECT 142 47 CONECT 143 50 CONECT 144 51 CONECT 145 54 CONECT 146 56 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 57 CONECT 151 57 CONECT 152 60 CONECT 153 62 CONECT 154 62 CONECT 155 62 CONECT 156 63 CONECT 157 63 CONECT 158 63 CONECT 159 66 CONECT 160 67 CONECT 161 68 CONECT 162 68 CONECT 163 68 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 71 CONECT 169 72 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 75 CONECT 175 75 CONECT 176 76 CONECT 177 76 CONECT 178 77 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 79 CONECT 183 79 CONECT 184 79 CONECT 185 80 CONECT 186 80 CONECT 187 81 CONECT 188 81 CONECT 189 81 MASTER 0 0 0 0 0 0 0 0 189 0 378 0 END SMILES for NP0003263 (Roseoferin A3)[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003263 (Roseoferin A3)InChI=1S/C59H108N10O12/c1-17-21-22-23-24-25-27-39(8)53(78)69-30-26-28-45(69)50(75)63-44(33-36(5)32-43(72)34-42(71)20-4)49(74)62-41(10)48(73)66-57(11,12)55(80)65-46(37(6)18-2)51(76)64-47(38(7)19-3)52(77)67-59(15,16)56(81)68-58(13,14)54(79)61-40(9)35-60-29-31-70/h36-41,43-47,60,70,72H,17-35H2,1-16H3,(H,61,79)(H,62,74)(H,63,75)(H,64,76)(H,65,80)(H,66,73)(H,67,77)(H,68,81)/t36-,37-,38-,39+,40+,41-,43-,44+,45+,46+,47+/m0/s1 3D Structure for NP0003263 (Roseoferin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,6S)-6-hydroxy-N-[(1S)-1-[(1-{[(1R,2S)-1-{[(1R,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,6S)-6-hydroxy-N-[(1S)-1-[(1-{[(1R,2S)-1-{[(1R,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCC(C)C(=O)N1CCCC1C(=O)NC(CC(C)CC(O)CC(=O)CC)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CNCCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H108N10O12/c1-17-21-22-23-24-25-27-39(8)53(78)69-30-26-28-45(69)50(75)63-44(33-36(5)32-43(72)34-42(71)20-4)49(74)62-41(10)48(73)66-57(11,12)55(80)65-46(37(6)18-2)51(76)64-47(38(7)19-3)52(77)67-59(15,16)56(81)68-58(13,14)54(79)61-40(9)35-60-29-31-70/h36-41,43-47,60,70,72H,17-35H2,1-16H3,(H,61,79)(H,62,74)(H,63,75)(H,64,76)(H,65,80)(H,66,73)(H,67,77)(H,68,81) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NZZGMDXAMVHVKY-UHFFFAOYSA-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 | NPA005666 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85194554 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
