Showing NP-Card for Aureobasidin-U2 (NP0022350)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:32:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aureobasidin-U2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aureobasidin-U2 is found in Aureobasidium and Aureobasidium pullulans. Based on a literature review very few articles have been published on 21-benzyl-6-(butan-2-yl)-1,7,16,19-tetrahydroxy-24-[hydroxy(phenyl)methyl]-5,11,23-trimethyl-9-(2-methylpropyl)-3,12,15,18-tetrakis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,22,25-pentone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022350 (Aureobasidin-U2)
Mrv1652307042108073D
165168 0 0 0 0 999 V2000
-5.3973 -5.5900 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 -4.4435 1.3221 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1284 -3.1418 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0294 -2.2664 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -2.9062 1.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2099 -1.5162 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -1.2299 2.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -0.6072 0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 0.4827 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5081 0.0858 -0.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4551 1.1720 -1.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4422 0.5650 -2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4129 1.6172 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 1.2975 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 0.7980 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 2.6666 1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 3.0878 2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 3.5863 0.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5306 4.9629 0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9228 4.9741 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 3.7576 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0326 3.0646 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7463 4.6521 -0.8978 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2404 3.0189 -0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 3.6996 -0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6987 4.4687 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4043 3.7837 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5263 1.0239 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.8042 1.9355 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1200 2.6894 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8912 3.8445 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3640 4.2709 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0524 3.5245 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2909 2.3881 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 -0.0860 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 0.3805 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -1.4396 1.2958 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 -1.8528 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -2.5851 0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1457 -3.4776 0.8762 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0705 -3.9570 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 -2.9911 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0005 -3.2247 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2659 -2.8133 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5483 -1.9129 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 -2.3290 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -2.4468 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2186 -3.2091 -1.9393 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 -3.9579 -3.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1044 -5.3259 -2.7164 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3861 -2.9604 -0.8428 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4961 -4.2127 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 -3.9148 1.6314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -4.9379 2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1869 1.3659 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9563 -0.2993 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 0.3593 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8004 0.7887 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3388 2.0830 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 3.3523 3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4850 3.8487 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 2.2259 3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5559 5.9911 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8354 5.4967 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 4.7402 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 4.2782 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0240 5.4065 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2647 5.6724 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 3.5066 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 4.4408 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 2.9345 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 0.9747 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 1.8478 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2804 -0.0400 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 0.2635 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 2.3997 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1444 4.4418 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9690 5.1774 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 3.8610 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9910 -1.1766 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 -1.8675 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -2.8444 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3708 -3.7517 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9023 -2.1319 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022350 (Aureobasidin-U2)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
-5.3973 -5.5900 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 -4.4435 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 -3.1418 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0294 -2.2664 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -2.9062 1.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2099 -1.5162 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -1.2299 2.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -0.6072 0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 0.4827 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5081 0.0858 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4551 1.1720 -1.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8837 1.2975 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 0.7980 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 2.6666 1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 3.0878 2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5306 4.9629 0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5039 5.7945 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9228 4.9741 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 3.7576 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0326 3.0646 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4791 3.6996 -0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6987 4.4687 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0946 5.1108 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 3.7837 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5263 1.0239 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022350 (Aureobasidin-U2)
Mrv1652307042108073D
165168 0 0 0 0 999 V2000
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1.7937 4.4408 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 2.9345 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 0.9747 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 1.8478 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2804 -0.0400 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 0.2635 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 2.3997 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1444 4.4418 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9690 5.1774 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 3.8610 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0697 1.8308 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -1.1766 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 -1.8675 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -2.8444 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9817 -4.4437 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 -4.8672 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3708 -3.7517 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1977 -1.3888 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9023 -2.1319 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -3.5309 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -3.9332 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 -5.8269 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7902 -5.8482 -3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 -5.3022 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 -5.5928 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1273 -2.1920 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -4.9348 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
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60 61 2 0 0 0 0
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63 64 1 0 0 0 0
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65 66 1 0 0 0 0
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67 68 2 0 0 0 0
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76 5 1 0 0 0 0
46 41 1 0 0 0 0
59 54 1 0 0 0 0
66 62 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 6 0 0 0
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4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 1 0 0 0
8 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 6 0 0 0
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12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
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17100 1 0 0 0 0
17101 1 0 0 0 0
18102 1 6 0 0 0
19103 1 6 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
25110 1 1 0 0 0
26111 1 1 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 6 0 0 0
33120 1 6 0 0 0
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38127 1 0 0 0 0
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40130 1 0 0 0 0
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63147 1 0 0 0 0
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65151 1 0 0 0 0
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73160 1 0 0 0 0
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73162 1 0 0 0 0
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77164 1 0 0 0 0
77165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022350
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H88N8O11/c1-16-37(12)46-52(70)60-40(30-32(2)3)54(72)63(13)45(35(8)9)58(76)77-49(36(10)11)53(71)61-43(33(4)5)51(69)59-41(31-38-24-19-17-20-25-38)55(73)65(15)47(48(67)39-26-21-18-22-27-39)57(75)66-29-23-28-42(66)50(68)62-44(34(6)7)56(74)64(46)14/h17-22,24-27,32-37,40-49,67H,16,23,28-31H2,1-15H3,(H,59,69)(H,60,70)(H,61,71)(H,62,68)/t37-,40+,41-,42+,43+,44-,45+,46-,47-,48-,49-/m1/s1
> <INCHI_KEY>
UTZDHXIEFZQEIN-UHFFFAOYSA-N
> <FORMULA>
C58H88N8O11
> <MOLECULAR_WEIGHT>
1073.387
> <EXACT_MASS>
1072.657255686
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
117.24382276133771
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,9S,12S,15R,18S,21R,24R,29aS)-21-benzyl-6-[(2R)-butan-2-yl]-24-[(R)-hydroxy(phenyl)methyl]-5,11,23-trimethyl-9-(2-methylpropyl)-3,12,15,18-tetrakis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <ALOGPS_LOGP>
4.54
> <JCHEM_LOGP>
5.373994919000001
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.115145816338853
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69673283417648
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6834120338137115
> <JCHEM_POLAR_SURFACE_AREA>
244.17
> <JCHEM_REFRACTIVITY>
289.80409999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,9S,12S,15R,18S,21R,24R,29aS)-21-benzyl-6-[(2R)-butan-2-yl]-24-[(R)-hydroxy(phenyl)methyl]-3,12,15,18-tetraisopropyl-5,11,23-trimethyl-9-(2-methylpropyl)-hexadecahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022350 (Aureobasidin-U2)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
-5.3973 -5.5900 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 -4.4435 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0294 -2.2664 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -2.9062 1.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2099 -1.5162 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4396 0.4827 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5081 0.0858 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4551 1.1720 -1.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4422 0.5650 -2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4129 1.6172 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 1.2975 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 0.7980 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 2.6666 1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 3.0878 2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 3.5863 0.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5306 4.9629 0.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9228 4.9741 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0098 3.4389 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2404 3.0189 -0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 3.6996 -0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6987 4.4687 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0946 5.1108 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 3.7837 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 2.9362 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1001 1.6508 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 1.0239 0.6005 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0067 0.7138 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 1.9355 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1200 2.6894 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8912 3.8445 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3640 4.2709 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0524 3.5245 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2909 2.3881 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 -0.0860 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 0.3805 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -1.4396 1.2958 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 -1.8528 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -2.5851 0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1457 -3.4776 0.8762 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0705 -3.9570 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 -2.9911 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0005 -3.2247 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2659 -2.8133 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2731 -2.3290 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -2.4468 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -1.5400 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -3.2091 -1.9393 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 -3.9579 -3.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -5.3259 -2.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -4.9934 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 -3.5224 -1.9903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9480 -2.7168 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 -1.6337 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -2.9604 -0.8428 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -4.2126 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8201 -4.8027 -1.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3858 -6.1214 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 -3.8507 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5145 -4.0997 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 -4.2127 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 -3.9148 1.6314 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -4.9379 2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9903 -5.2945 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 -6.3124 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9563 -0.2993 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 0.3593 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0467 2.4161 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8004 0.7887 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3388 2.0830 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 3.3523 3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4850 3.8487 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 2.2259 3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 3.2122 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 5.5575 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5559 5.9911 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1682 6.8696 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 5.4967 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 4.7402 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 4.2782 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1244 5.9958 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 5.3996 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 6.4379 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 5.3760 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2782 4.4950 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7208 6.1545 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 2.0105 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 4.5738 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 5.4065 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 5.8389 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 4.3739 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 5.6724 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 3.5066 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 4.4408 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 2.9345 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 0.9747 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 1.8478 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2804 -0.0400 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 0.2635 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 2.3997 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1444 4.4418 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022350 (Aureobasidin-U2)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 -5.397 -5.590 0.495 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.816 -4.444 1.322 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.128 -3.142 1.176 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.029 -2.266 2.185 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.746 -2.906 1.583 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.210 -1.516 1.266 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.260 -1.230 2.133 0.00 0.00 O+0 HETATM 8 N UNK 0 -3.531 -0.607 0.302 0.00 0.00 N+0 HETATM 9 C UNK 0 -4.440 0.483 0.024 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.508 0.086 -0.939 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.455 1.172 -1.312 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.442 0.565 -2.389 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.413 1.617 -0.225 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.884 1.298 1.123 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.697 0.798 1.957 0.00 0.00 O+0 HETATM 16 N UNK 0 -4.503 2.667 1.413 0.00 0.00 N+0 HETATM 17 C UNK 0 -4.726 3.088 2.800 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.930 3.586 0.506 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.531 4.963 0.419 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.504 5.795 1.652 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.923 4.974 -0.197 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.428 3.758 0.796 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.033 3.065 1.768 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.714 4.567 0.054 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.746 4.652 -0.898 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.246 5.400 -2.144 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.427 4.735 -2.776 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.089 5.536 -3.144 0.00 0.00 C+0 HETATM 29 C UNK 0 0.010 3.439 -1.234 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.535 2.690 -2.132 0.00 0.00 O+0 HETATM 31 N UNK 0 1.240 3.019 -0.688 0.00 0.00 N+0 HETATM 32 C UNK 0 2.479 3.700 -0.558 0.00 0.00 C+0 HETATM 33 C UNK 0 2.699 4.469 0.710 0.00 0.00 C+0 HETATM 34 C UNK 0 4.095 5.111 0.723 0.00 0.00 C+0 HETATM 35 C UNK 0 2.404 3.784 1.988 0.00 0.00 C+0 HETATM 36 C UNK 0 3.684 2.936 -0.923 0.00 0.00 C+0 HETATM 37 O UNK 0 4.503 3.612 -1.687 0.00 0.00 O+0 HETATM 38 N UNK 0 4.100 1.651 -0.615 0.00 0.00 N+0 HETATM 39 C UNK 0 4.526 1.024 0.601 0.00 0.00 C+0 HETATM 40 C UNK 0 6.007 0.714 0.665 0.00 0.00 C+0 HETATM 41 C UNK 0 6.804 1.936 0.525 0.00 0.00 C+0 HETATM 42 C UNK 0 7.120 2.689 1.637 0.00 0.00 C+0 HETATM 43 C UNK 0 7.891 3.845 1.534 0.00 0.00 C+0 HETATM 44 C UNK 0 8.364 4.271 0.310 0.00 0.00 C+0 HETATM 45 C UNK 0 8.052 3.525 -0.799 0.00 0.00 C+0 HETATM 46 C UNK 0 7.291 2.388 -0.677 0.00 0.00 C+0 HETATM 47 C UNK 0 3.672 -0.086 1.088 0.00 0.00 C+0 HETATM 48 O UNK 0 2.475 0.381 1.401 0.00 0.00 O+0 HETATM 49 N UNK 0 3.801 -1.440 1.296 0.00 0.00 N+0 HETATM 50 C UNK 0 3.677 -1.853 2.745 0.00 0.00 C+0 HETATM 51 C UNK 0 3.976 -2.585 0.457 0.00 0.00 C+0 HETATM 52 C UNK 0 5.146 -3.478 0.876 0.00 0.00 C+0 HETATM 53 O UNK 0 5.071 -3.957 2.152 0.00 0.00 O+0 HETATM 54 C UNK 0 6.470 -2.991 0.566 0.00 0.00 C+0 HETATM 55 C UNK 0 7.000 -3.225 -0.711 0.00 0.00 C+0 HETATM 56 C UNK 0 8.266 -2.813 -1.069 0.00 0.00 C+0 HETATM 57 C UNK 0 9.065 -2.148 -0.173 0.00 0.00 C+0 HETATM 58 C UNK 0 8.548 -1.913 1.093 0.00 0.00 C+0 HETATM 59 C UNK 0 7.273 -2.329 1.450 0.00 0.00 C+0 HETATM 60 C UNK 0 3.938 -2.447 -0.994 0.00 0.00 C+0 HETATM 61 O UNK 0 4.631 -1.540 -1.518 0.00 0.00 O+0 HETATM 62 N UNK 0 3.219 -3.209 -1.939 0.00 0.00 N+0 HETATM 63 C UNK 0 3.643 -3.958 -3.159 0.00 0.00 C+0 HETATM 64 C UNK 0 3.104 -5.326 -2.716 0.00 0.00 C+0 HETATM 65 C UNK 0 1.889 -4.993 -1.811 0.00 0.00 C+0 HETATM 66 C UNK 0 1.804 -3.522 -1.990 0.00 0.00 C+0 HETATM 67 C UNK 0 0.948 -2.717 -1.182 0.00 0.00 C+0 HETATM 68 O UNK 0 1.453 -1.634 -0.707 0.00 0.00 O+0 HETATM 69 N UNK 0 -0.386 -2.960 -0.843 0.00 0.00 N+0 HETATM 70 C UNK 0 -0.975 -4.213 -0.378 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.820 -4.803 -1.448 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.386 -6.121 -1.035 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.857 -3.851 -2.020 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.515 -4.100 0.975 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.496 -4.213 1.849 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.733 -3.915 1.631 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.973 -4.938 2.705 0.00 0.00 C+0 HETATM 78 H UNK 0 -4.990 -5.295 -0.494 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.782 -6.312 1.024 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.313 -6.224 0.178 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.983 -4.696 2.398 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.899 -4.223 0.991 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.316 -2.779 0.154 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.702 -1.718 1.527 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.620 -2.924 2.811 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.338 -1.708 2.800 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.915 -2.675 2.769 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.854 -0.708 -0.581 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.844 1.257 -0.638 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.061 -0.378 -1.870 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.158 -0.739 -0.533 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.042 2.046 -1.794 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.187 1.366 -2.543 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.956 -0.299 -1.947 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.888 0.359 -3.304 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.047 2.416 0.414 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.800 0.789 0.393 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.339 2.083 -0.727 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.753 3.352 3.308 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.485 3.849 2.922 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.087 2.226 3.445 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.918 3.212 -0.553 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.915 5.558 -0.349 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.556 5.991 2.024 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.168 6.870 1.416 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.835 5.497 2.450 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.706 4.740 0.550 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.037 4.278 -1.042 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.124 5.996 -0.651 0.00 0.00 H+0 HETATM 110 H UNK 0 0.024 5.400 -0.483 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.528 6.438 -1.880 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.334 5.376 -2.704 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.585 3.706 -2.462 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.214 4.684 -3.886 0.00 0.00 H+0 HETATM 115 H UNK 0 0.278 4.495 -3.362 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.419 5.973 -4.084 0.00 0.00 H+0 HETATM 117 H UNK 0 0.721 6.154 -2.714 0.00 0.00 H+0 HETATM 118 H UNK 0 1.253 2.010 -0.308 0.00 0.00 H+0 HETATM 119 H UNK 0 2.390 4.574 -1.342 0.00 0.00 H+0 HETATM 120 H UNK 0 2.024 5.407 0.714 0.00 0.00 H+0 HETATM 121 H UNK 0 4.155 5.839 1.563 0.00 0.00 H+0 HETATM 122 H UNK 0 4.886 4.374 0.870 0.00 0.00 H+0 HETATM 123 H UNK 0 4.265 5.672 -0.217 0.00 0.00 H+0 HETATM 124 H UNK 0 3.299 3.507 2.587 0.00 0.00 H+0 HETATM 125 H UNK 0 1.794 4.441 2.692 0.00 0.00 H+0 HETATM 126 H UNK 0 1.724 2.934 1.788 0.00 0.00 H+0 HETATM 127 H UNK 0 4.128 0.975 -1.465 0.00 0.00 H+0 HETATM 128 H UNK 0 4.451 1.848 1.413 0.00 0.00 H+0 HETATM 129 H UNK 0 6.280 -0.040 -0.058 0.00 0.00 H+0 HETATM 130 H UNK 0 6.140 0.264 1.703 0.00 0.00 H+0 HETATM 131 H UNK 0 6.772 2.400 2.626 0.00 0.00 H+0 HETATM 132 H UNK 0 8.144 4.442 2.402 0.00 0.00 H+0 HETATM 133 H UNK 0 8.969 5.177 0.228 0.00 0.00 H+0 HETATM 134 H UNK 0 8.425 3.861 -1.756 0.00 0.00 H+0 HETATM 135 H UNK 0 7.070 1.831 -1.582 0.00 0.00 H+0 HETATM 136 H UNK 0 2.991 -1.177 3.291 0.00 0.00 H+0 HETATM 137 H UNK 0 4.672 -1.867 3.209 0.00 0.00 H+0 HETATM 138 H UNK 0 3.180 -2.844 2.817 0.00 0.00 H+0 HETATM 139 H UNK 0 3.078 -3.264 0.758 0.00 0.00 H+0 HETATM 140 H UNK 0 4.982 -4.444 0.234 0.00 0.00 H+0 HETATM 141 H UNK 0 5.421 -4.867 2.266 0.00 0.00 H+0 HETATM 142 H UNK 0 6.371 -3.752 -1.419 0.00 0.00 H+0 HETATM 143 H UNK 0 8.602 -3.036 -2.091 0.00 0.00 H+0 HETATM 144 H UNK 0 10.064 -1.818 -0.449 0.00 0.00 H+0 HETATM 145 H UNK 0 9.198 -1.389 1.780 0.00 0.00 H+0 HETATM 146 H UNK 0 6.902 -2.132 2.442 0.00 0.00 H+0 HETATM 147 H UNK 0 3.013 -3.531 -3.978 0.00 0.00 H+0 HETATM 148 H UNK 0 4.697 -3.933 -3.353 0.00 0.00 H+0 HETATM 149 H UNK 0 3.902 -5.827 -2.173 0.00 0.00 H+0 HETATM 150 H UNK 0 2.790 -5.848 -3.618 0.00 0.00 H+0 HETATM 151 H UNK 0 2.218 -5.302 -0.801 0.00 0.00 H+0 HETATM 152 H UNK 0 1.063 -5.593 -2.235 0.00 0.00 H+0 HETATM 153 H UNK 0 1.531 -3.383 -3.105 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.127 -2.192 -0.902 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.079 -4.935 -0.342 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.159 -4.997 -2.334 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.285 -6.420 -1.611 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.629 -6.195 0.030 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.625 -6.916 -1.324 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.342 -2.927 -2.347 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.399 -4.292 -2.866 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.545 -3.553 -1.213 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.833 -4.715 3.315 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.087 -4.855 3.424 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.965 -5.952 2.372 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 5 83 CONECT 4 3 84 85 86 CONECT 5 3 6 76 87 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 88 CONECT 9 8 10 14 89 CONECT 10 9 11 90 91 CONECT 11 10 12 13 92 CONECT 12 11 93 94 95 CONECT 13 11 96 97 98 CONECT 14 9 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 99 100 101 CONECT 18 16 19 22 102 CONECT 19 18 20 21 103 CONECT 20 19 104 105 106 CONECT 21 19 107 108 109 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 29 110 CONECT 26 25 27 28 111 CONECT 27 26 112 113 114 CONECT 28 26 115 116 117 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 118 CONECT 32 31 33 36 119 CONECT 33 32 34 35 120 CONECT 34 33 121 122 123 CONECT 35 33 124 125 126 CONECT 36 32 37 38 CONECT 37 36 CONECT 38 36 39 127 CONECT 39 38 40 47 128 CONECT 40 39 41 129 130 CONECT 41 40 42 46 CONECT 42 41 43 131 CONECT 43 42 44 132 CONECT 44 43 45 133 CONECT 45 44 46 134 CONECT 46 45 41 135 CONECT 47 39 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 136 137 138 CONECT 51 49 52 60 139 CONECT 52 51 53 54 140 CONECT 53 52 141 CONECT 54 52 55 59 CONECT 55 54 56 142 CONECT 56 55 57 143 CONECT 57 56 58 144 CONECT 58 57 59 145 CONECT 59 58 54 146 CONECT 60 51 61 62 CONECT 61 60 CONECT 62 60 63 66 CONECT 63 62 64 147 148 CONECT 64 63 65 149 150 CONECT 65 64 66 151 152 CONECT 66 65 67 62 153 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 154 CONECT 70 69 71 74 155 CONECT 71 70 72 73 156 CONECT 72 71 157 158 159 CONECT 73 71 160 161 162 CONECT 74 70 75 76 CONECT 75 74 CONECT 76 74 77 5 CONECT 77 76 163 164 165 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 8 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 12 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 13 CONECT 99 17 CONECT 100 17 CONECT 101 17 CONECT 102 18 CONECT 103 19 CONECT 104 20 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 21 CONECT 109 21 CONECT 110 25 CONECT 111 26 CONECT 112 27 CONECT 113 27 CONECT 114 27 CONECT 115 28 CONECT 116 28 CONECT 117 28 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 34 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 35 CONECT 127 38 CONECT 128 39 CONECT 129 40 CONECT 130 40 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 46 CONECT 136 50 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 63 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 65 CONECT 153 66 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 72 CONECT 160 73 CONECT 161 73 CONECT 162 73 CONECT 163 77 CONECT 164 77 CONECT 165 77 MASTER 0 0 0 0 0 0 0 0 165 0 336 0 END SMILES for NP0022350 (Aureobasidin-U2)[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0022350 (Aureobasidin-U2)InChI=1S/C58H88N8O11/c1-16-37(12)46-52(70)60-40(30-32(2)3)54(72)63(13)45(35(8)9)58(76)77-49(36(10)11)53(71)61-43(33(4)5)51(69)59-41(31-38-24-19-17-20-25-38)55(73)65(15)47(48(67)39-26-21-18-22-27-39)57(75)66-29-23-28-42(66)50(68)62-44(34(6)7)56(74)64(46)14/h17-22,24-27,32-37,40-49,67H,16,23,28-31H2,1-15H3,(H,59,69)(H,60,70)(H,61,71)(H,62,68)/t37-,40+,41-,42+,43+,44-,45+,46-,47-,48-,49-/m1/s1 3D Structure for NP0022350 (Aureobasidin-U2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H88N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1073.3870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1072.65726 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,9S,12S,15R,18S,21R,24R,29aS)-21-benzyl-6-[(2R)-butan-2-yl]-24-[(R)-hydroxy(phenyl)methyl]-5,11,23-trimethyl-9-(2-methylpropyl)-3,12,15,18-tetrakis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,9S,12S,15R,18S,21R,24R,29aS)-21-benzyl-6-[(2R)-butan-2-yl]-24-[(R)-hydroxy(phenyl)methyl]-3,12,15,18-tetraisopropyl-5,11,23-trimethyl-9-(2-methylpropyl)-hexadecahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1N(C)C(=O)C(NC(=O)C2CCCN2C(=O)C(C(O)C2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)NC1=O)C(C)C)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H88N8O11/c1-16-37(12)46-52(70)60-40(30-32(2)3)54(72)63(13)45(35(8)9)58(76)77-49(36(10)11)53(71)61-43(33(4)5)51(69)59-41(31-38-24-19-17-20-25-38)55(73)65(15)47(48(67)39-26-21-18-22-27-39)57(75)66-29-23-28-42(66)50(68)62-44(34(6)7)56(74)64(46)14/h17-22,24-27,32-37,40-49,67H,16,23,28-31H2,1-15H3,(H,59,69)(H,60,70)(H,61,71)(H,62,68) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UTZDHXIEFZQEIN-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 | NPA006649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85156703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
