Showing NP-Card for Roseoferin E3 (NP0003274)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Roseoferin E3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Roseoferin E3 is found in Mycogone rosea. Based on a literature review very few articles have been published on 6-hydroxy-2-({hydroxy[1-(2-methyloctanoyl)pyrrolidin-2-yl]methylidene}amino)-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]ethyl}-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003274 (Roseoferin E3)
Mrv1652307012117083D
180180 0 0 0 0 999 V2000
-14.3683 1.5215 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0865 0.2007 -2.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1630 -0.7422 -3.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8796 -0.9242 -2.9072 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9198 -1.8360 -3.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6405 -2.0896 -2.8574 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7608 -0.9343 -2.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3682 -0.3703 -3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1756 0.1214 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2256 1.3126 -2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5290 0.0136 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9342 1.1689 0.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9680 0.5689 1.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4270 -0.7822 1.7303 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5611 -1.1247 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2183 -1.5343 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 -2.6607 1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7567 -1.1971 1.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1006 -0.2792 2.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7820 0.0361 3.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.8437 1.0595 3.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9175 1.5176 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 1.4890 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9244 0.2273 -2.2113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7374 0.4548 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 0.1732 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 1.0070 -1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 1.2446 -0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3321 1.0289 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7418 1.6311 -0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6499 2.7338 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7894 1.8197 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2620 -2.5128 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0076 -1.3475 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.8367 -2.3842 1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6496 -2.3157 2.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1196 -3.3261 3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1042 0.4240 -4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0343 1.5397 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9094 0.4649 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1492 1.1876 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2514 -1.5250 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1191 0.1773 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 -2.2312 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 0.6861 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0564 -0.6969 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 0.5810 4.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6849 0.5895 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2599 3.9790 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 2.8570 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 2.2835 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 3.2913 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3088 4.1983 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 4.5234 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 0.4587 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 2.7971 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 2.6255 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 2.7562 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 0.6525 -5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5530 -0.6357 -4.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003274 (Roseoferin E3)
RDKit 3D
180180 0 0 0 0 0 0 0 0999 V2000
-14.3683 1.5215 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0865 0.2007 -2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1630 -0.7422 -3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8796 -0.9242 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9198 -1.8360 -3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6405 -2.0896 -2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7608 -0.9343 -2.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3682 -0.3703 -3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1756 0.1214 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2256 1.3126 -2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5290 0.0136 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9342 1.1689 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9680 0.5689 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4270 -0.7822 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5611 -1.1247 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2183 -1.5343 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 -2.6607 1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0450 -0.7520 0.8719 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7567 -1.1971 1.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1006 -0.2792 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 0.0361 3.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
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78179 1 0
78180 1 0
M END
3D SDF for NP0003274 (Roseoferin E3)
Mrv1652307012117083D
180180 0 0 0 0 999 V2000
-14.3683 1.5215 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.5099 0.2886 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
17.4260 1.6412 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 2.6672 0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3748 2.9152 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6545 -1.4925 -4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7833 -2.7976 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0305 -2.7576 -3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7773 -1.3381 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1042 0.4240 -4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4695 -1.1378 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0343 1.5397 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9094 0.4649 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1492 1.1876 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2514 -1.5250 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7877 -0.8075 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0494 -2.0052 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1191 0.1773 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8867 -2.2312 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 0.6861 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0564 -0.6969 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 0.5810 4.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0977 -0.8466 5.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1484 -1.8189 4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9667 -1.7097 4.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3657 1.9941 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5988 0.7237 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1366 2.4389 4.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6055 1.3628 6.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5097 0.6763 4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4158 -0.4095 5.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0238 0.5083 8.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2105 1.3485 7.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0475 -1.4272 6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8030 -0.5495 5.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7991 -0.8604 6.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1274 -2.0647 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 -1.4231 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -3.6342 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2527 -3.8927 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 -3.2029 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -0.1641 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.9178 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 2.3628 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 0.8812 -4.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 1.0593 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 1.5574 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 2.5239 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 1.7703 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 -0.8874 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 1.2602 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 0.5895 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 2.6184 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6574 2.5712 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2434 3.6883 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5968 2.7139 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5389 0.8900 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8292 2.0945 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1374 2.6757 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8951 0.5498 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6169 -2.3256 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6213 -2.7038 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8763 -3.4036 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0817 -1.9845 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4975 -0.4364 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7041 -1.9461 -2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8736 -3.2721 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6194 -1.3382 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5530 -4.3428 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0261 -3.3268 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4239 -3.0760 4.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2166 -3.7569 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6185 -2.5501 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8271 -1.7560 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4997 -2.1466 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2901 -3.3836 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7111 -0.0427 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2316 -0.1608 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1162 0.0882 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5721 -0.0213 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2177 2.1865 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 2.7514 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 3.9790 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 2.8570 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 2.2835 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 3.2913 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3088 4.1983 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 4.5234 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 0.4587 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 2.7971 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 2.6255 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 2.7562 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 0.6525 -5.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 0.9712 -4.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 -0.6357 -4.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
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53 54 1 0 0 0 0
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59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 1 0 0 0
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65 66 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
49 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
45 76 1 0 0 0 0
76 77 1 0 0 0 0
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15 11 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
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6 91 1 0 0 0 0
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12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 6 0 0 0
18103 1 0 0 0 0
19104 1 1 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 1 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 6 0 0 0
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26115 1 0 0 0 0
26116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
33122 1 0 0 0 0
34123 1 6 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
38127 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
44134 1 0 0 0 0
45135 1 6 0 0 0
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52138 1 0 0 0 0
54139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
58145 1 0 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
64152 1 0 0 0 0
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67157 1 0 0 0 0
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70162 1 0 0 0 0
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71165 1 0 0 0 0
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73167 1 1 0 0 0
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75171 1 0 0 0 0
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76174 1 6 0 0 0
77175 1 0 0 0 0
77176 1 0 0 0 0
77177 1 0 0 0 0
78178 1 0 0 0 0
78179 1 0 0 0 0
78180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003274
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N(C([H])([H])[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])[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])[H])C([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])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H102N10O12/c1-18-20-21-22-24-36(8)50(75)66-26-23-25-42(66)47(72)59-41(30-35(7)29-40(69)31-39(68)19-2)46(71)58-38(10)45(70)62-54(11,12)52(77)61-43(33(3)4)48(73)60-44(34(5)6)49(74)63-56(15,16)53(78)64-55(13,14)51(76)57-37(9)32-65(17)27-28-67/h33-38,40-44,67,69H,18-32H2,1-17H3,(H,57,76)(H,58,71)(H,59,72)(H,60,73)(H,61,77)(H,62,70)(H,63,74)(H,64,78)/t35-,36-,37+,38-,40+,41-,42-,43+,44-/m1/s1
> <INCHI_KEY>
WPWGMHSBJLSDKF-UHFFFAOYSA-N
> <FORMULA>
C56H102N10O12
> <MOLECULAR_WEIGHT>
1107.49
> <EXACT_MASS>
1106.767868764
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
125.12023052756126
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,6S)-6-hydroxy-N-[(1R)-1-[(1-{[(1S)-1-{[(1R)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyloctanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
2.5255971116666704
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.994990228113862
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.596855444319033
> <JCHEM_PKA_STRONGEST_BASIC>
8.453883518902389
> <JCHEM_POLAR_SURFACE_AREA>
313.87999999999994
> <JCHEM_REFRACTIVITY>
297.33410000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,6S)-6-hydroxy-N-[(1R)-1-[(1-{[(1S)-1-{[(1R)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyloctanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003274 (Roseoferin E3)
RDKit 3D
180180 0 0 0 0 0 0 0 0999 V2000
-14.3683 1.5215 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0865 0.2007 -2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1630 -0.7422 -3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8796 -0.9242 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9198 -1.8360 -3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6405 -2.0896 -2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7608 -0.9343 -2.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3682 -0.3703 -3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1756 0.1214 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2256 1.3126 -2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5290 0.0136 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9342 1.1689 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9680 0.5689 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4270 -0.7822 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5611 -1.1247 0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2183 -1.5343 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 -2.6607 1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0450 -0.7520 0.8719 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7567 -1.1971 1.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1006 -0.2792 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 0.0361 3.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0725 -1.1612 4.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8437 1.0595 3.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 1.4792 4.6656 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7474 2.0124 5.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6651 0.6065 5.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2140 1.2962 6.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7805 2.3518 6.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3244 0.6615 7.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7833 -0.6395 6.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 -1.3153 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -0.9868 -0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5655 -1.7668 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 -1.8336 -1.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3772 -3.2329 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -1.0229 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -1.0787 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 -0.1682 -1.9867 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 0.6512 -1.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9175 1.5176 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 1.4890 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -0.0819 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 -1.3080 -2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 0.7097 -2.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.2273 -2.2113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7374 0.4548 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 0.1732 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 1.0070 -1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 1.2446 -0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3321 1.0289 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5275 0.0764 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4151 1.8305 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7418 1.6311 -0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6499 2.7338 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7894 1.8197 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2648 0.3104 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6645 -0.3963 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4556 -0.1253 -0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1755 -1.3361 -0.6448 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2620 -2.5128 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1756 -1.4563 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0076 -1.3475 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9838 -0.2871 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8367 -2.3842 1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6496 -2.3157 2.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1196 -3.3261 3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0799 -2.6768 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7669 -1.8819 0.9983 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1408 -2.3040 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7324 -0.4602 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5099 0.2886 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4260 1.6412 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 2.6672 0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3748 2.9152 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 3.7038 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003274 (Roseoferin E3)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 -14.368 1.522 -2.766 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.086 0.201 -2.935 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.163 -0.742 -3.713 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.880 -0.924 -2.907 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.920 -1.836 -3.595 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.640 -2.090 -2.857 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.761 -0.934 -2.594 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.368 -0.370 -3.985 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.176 0.121 -1.705 0.00 0.00 C+0 HETATM 10 O UNK 0 -10.226 1.313 -2.229 0.00 0.00 O+0 HETATM 11 N UNK 0 -10.529 0.014 -0.335 0.00 0.00 N+0 HETATM 12 C UNK 0 -10.934 1.169 0.492 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.968 0.569 1.396 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.427 -0.782 1.730 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.561 -1.125 0.524 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.218 -1.534 1.007 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.101 -2.661 1.579 0.00 0.00 O+0 HETATM 18 N UNK 0 -8.045 -0.752 0.872 0.00 0.00 N+0 HETATM 19 C UNK 0 -6.757 -1.197 1.337 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.101 -0.279 2.298 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.782 0.036 3.576 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.072 -1.161 4.422 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.844 1.060 3.454 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.574 1.479 4.666 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.747 2.012 5.670 0.00 0.00 O+0 HETATM 26 C UNK 0 -9.665 0.607 5.173 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.214 1.296 6.407 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.781 2.352 6.823 0.00 0.00 O+0 HETATM 29 C UNK 0 -11.324 0.662 7.140 0.00 0.00 C+0 HETATM 30 C UNK 0 -11.783 -0.640 6.520 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.894 -1.315 0.105 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.393 -0.987 -0.991 0.00 0.00 O+0 HETATM 33 N UNK 0 -4.566 -1.767 0.111 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.770 -1.834 -1.110 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.377 -3.233 -1.458 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.524 -1.023 -0.951 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.875 -1.079 0.114 0.00 0.00 O+0 HETATM 38 N UNK 0 -2.052 -0.168 -1.987 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.897 0.651 -1.940 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.918 1.518 -3.226 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.873 1.489 -0.701 0.00 0.00 C+0 HETATM 42 C UNK 0 0.408 -0.082 -2.079 0.00 0.00 C+0 HETATM 43 O UNK 0 0.484 -1.308 -2.227 0.00 0.00 O+0 HETATM 44 N UNK 0 1.577 0.710 -2.046 0.00 0.00 N+0 HETATM 45 C UNK 0 2.924 0.227 -2.211 0.00 0.00 C+0 HETATM 46 C UNK 0 3.737 0.455 -1.016 0.00 0.00 C+0 HETATM 47 O UNK 0 3.306 0.173 0.112 0.00 0.00 O+0 HETATM 48 N UNK 0 5.040 1.007 -1.148 0.00 0.00 N+0 HETATM 49 C UNK 0 5.945 1.245 -0.015 0.00 0.00 C+0 HETATM 50 C UNK 0 7.332 1.029 -0.486 0.00 0.00 C+0 HETATM 51 O UNK 0 7.527 0.076 -1.284 0.00 0.00 O+0 HETATM 52 N UNK 0 8.415 1.831 -0.103 0.00 0.00 N+0 HETATM 53 C UNK 0 9.742 1.631 -0.618 0.00 0.00 C+0 HETATM 54 C UNK 0 10.650 2.734 -0.047 0.00 0.00 C+0 HETATM 55 C UNK 0 9.789 1.820 -2.126 0.00 0.00 C+0 HETATM 56 C UNK 0 10.265 0.310 -0.249 0.00 0.00 C+0 HETATM 57 O UNK 0 9.665 -0.396 0.569 0.00 0.00 O+0 HETATM 58 N UNK 0 11.456 -0.125 -0.847 0.00 0.00 N+0 HETATM 59 C UNK 0 12.175 -1.336 -0.645 0.00 0.00 C+0 HETATM 60 C UNK 0 11.262 -2.513 -0.831 0.00 0.00 C+0 HETATM 61 C UNK 0 13.176 -1.456 -1.836 0.00 0.00 C+0 HETATM 62 C UNK 0 13.008 -1.347 0.556 0.00 0.00 C+0 HETATM 63 O UNK 0 12.984 -0.287 1.279 0.00 0.00 O+0 HETATM 64 N UNK 0 13.837 -2.384 1.013 0.00 0.00 N+0 HETATM 65 C UNK 0 14.650 -2.316 2.203 0.00 0.00 C+0 HETATM 66 C UNK 0 14.120 -3.326 3.231 0.00 0.00 C+0 HETATM 67 C UNK 0 16.080 -2.677 1.949 0.00 0.00 C+0 HETATM 68 N UNK 0 16.767 -1.882 0.998 0.00 0.00 N+0 HETATM 69 C UNK 0 18.141 -2.304 0.845 0.00 0.00 C+0 HETATM 70 C UNK 0 16.732 -0.460 1.224 0.00 0.00 C+0 HETATM 71 C UNK 0 17.510 0.289 0.158 0.00 0.00 C+0 HETATM 72 O UNK 0 17.426 1.641 0.444 0.00 0.00 O+0 HETATM 73 C UNK 0 5.776 2.667 0.490 0.00 0.00 C+0 HETATM 74 C UNK 0 4.375 2.915 0.937 0.00 0.00 C+0 HETATM 75 C UNK 0 6.223 3.704 -0.495 0.00 0.00 C+0 HETATM 76 C UNK 0 3.576 0.877 -3.426 0.00 0.00 C+0 HETATM 77 C UNK 0 3.619 2.370 -3.293 0.00 0.00 C+0 HETATM 78 C UNK 0 2.733 0.463 -4.645 0.00 0.00 C+0 HETATM 79 H UNK 0 -15.069 2.362 -2.612 0.00 0.00 H+0 HETATM 80 H UNK 0 -13.693 1.518 -1.869 0.00 0.00 H+0 HETATM 81 H UNK 0 -13.764 1.781 -3.654 0.00 0.00 H+0 HETATM 82 H UNK 0 -16.030 0.335 -3.509 0.00 0.00 H+0 HETATM 83 H UNK 0 -15.280 -0.250 -1.936 0.00 0.00 H+0 HETATM 84 H UNK 0 -14.623 -1.714 -3.906 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.974 -0.263 -4.687 0.00 0.00 H+0 HETATM 86 H UNK 0 -13.187 -1.450 -1.960 0.00 0.00 H+0 HETATM 87 H UNK 0 -12.516 0.080 -2.701 0.00 0.00 H+0 HETATM 88 H UNK 0 -12.399 -2.847 -3.762 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.655 -1.492 -4.625 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.783 -2.798 -2.006 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.030 -2.758 -3.582 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.777 -1.338 -2.222 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.104 0.424 -4.210 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.470 -1.138 -4.768 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.356 0.086 -3.930 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.405 1.945 -0.160 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.034 1.540 0.988 0.00 0.00 H+0 HETATM 98 H UNK 0 -12.909 0.465 0.813 0.00 0.00 H+0 HETATM 99 H UNK 0 -12.149 1.188 2.305 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.251 -1.525 1.877 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.788 -0.808 2.631 0.00 0.00 H+0 HETATM 102 H UNK 0 -11.049 -2.005 0.070 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.119 0.177 0.418 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.887 -2.231 1.711 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.881 0.686 1.749 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.056 -0.697 2.461 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.957 0.581 4.188 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.098 -0.847 5.482 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.148 -1.819 4.373 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.967 -1.710 4.143 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.366 1.994 3.028 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.599 0.724 2.707 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.137 2.439 4.327 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.606 1.363 6.402 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.510 0.676 4.445 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.416 -0.410 5.454 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.024 0.508 8.203 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.210 1.349 7.149 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.047 -1.427 6.829 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.803 -0.550 5.426 0.00 0.00 H+0 HETATM 121 H UNK 0 -12.799 -0.860 6.899 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.127 -2.065 1.000 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.330 -1.423 -1.973 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.686 -3.634 -0.698 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.253 -3.893 -1.637 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.836 -3.203 -2.424 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.643 -0.164 -2.872 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.948 1.918 -3.316 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.224 2.363 -3.067 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.655 0.881 -4.080 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.159 1.059 0.036 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.866 1.557 -0.193 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.569 2.524 -0.992 0.00 0.00 H+0 HETATM 134 H UNK 0 1.424 1.770 -1.882 0.00 0.00 H+0 HETATM 135 H UNK 0 2.821 -0.887 -2.412 0.00 0.00 H+0 HETATM 136 H UNK 0 5.402 1.260 -2.078 0.00 0.00 H+0 HETATM 137 H UNK 0 5.685 0.590 0.800 0.00 0.00 H+0 HETATM 138 H UNK 0 8.258 2.618 0.591 0.00 0.00 H+0 HETATM 139 H UNK 0 11.657 2.571 -0.436 0.00 0.00 H+0 HETATM 140 H UNK 0 10.243 3.688 -0.476 0.00 0.00 H+0 HETATM 141 H UNK 0 10.597 2.714 1.044 0.00 0.00 H+0 HETATM 142 H UNK 0 9.539 0.890 -2.672 0.00 0.00 H+0 HETATM 143 H UNK 0 10.829 2.095 -2.374 0.00 0.00 H+0 HETATM 144 H UNK 0 9.137 2.676 -2.355 0.00 0.00 H+0 HETATM 145 H UNK 0 11.895 0.550 -1.553 0.00 0.00 H+0 HETATM 146 H UNK 0 10.617 -2.326 -1.712 0.00 0.00 H+0 HETATM 147 H UNK 0 10.621 -2.704 0.054 0.00 0.00 H+0 HETATM 148 H UNK 0 11.876 -3.404 -1.083 0.00 0.00 H+0 HETATM 149 H UNK 0 14.082 -1.984 -1.485 0.00 0.00 H+0 HETATM 150 H UNK 0 13.498 -0.436 -2.131 0.00 0.00 H+0 HETATM 151 H UNK 0 12.704 -1.946 -2.694 0.00 0.00 H+0 HETATM 152 H UNK 0 13.874 -3.272 0.469 0.00 0.00 H+0 HETATM 153 H UNK 0 14.619 -1.338 2.715 0.00 0.00 H+0 HETATM 154 H UNK 0 14.553 -4.343 3.023 0.00 0.00 H+0 HETATM 155 H UNK 0 13.026 -3.327 3.166 0.00 0.00 H+0 HETATM 156 H UNK 0 14.424 -3.076 4.248 0.00 0.00 H+0 HETATM 157 H UNK 0 16.217 -3.757 1.720 0.00 0.00 H+0 HETATM 158 H UNK 0 16.619 -2.550 2.935 0.00 0.00 H+0 HETATM 159 H UNK 0 18.827 -1.756 1.525 0.00 0.00 H+0 HETATM 160 H UNK 0 18.500 -2.147 -0.214 0.00 0.00 H+0 HETATM 161 H UNK 0 18.290 -3.384 1.059 0.00 0.00 H+0 HETATM 162 H UNK 0 15.711 -0.043 1.298 0.00 0.00 H+0 HETATM 163 H UNK 0 17.232 -0.161 2.192 0.00 0.00 H+0 HETATM 164 H UNK 0 17.116 0.088 -0.840 0.00 0.00 H+0 HETATM 165 H UNK 0 18.572 -0.021 0.278 0.00 0.00 H+0 HETATM 166 H UNK 0 17.218 2.187 -0.357 0.00 0.00 H+0 HETATM 167 H UNK 0 6.449 2.751 1.395 0.00 0.00 H+0 HETATM 168 H UNK 0 4.260 3.979 1.314 0.00 0.00 H+0 HETATM 169 H UNK 0 3.660 2.857 0.096 0.00 0.00 H+0 HETATM 170 H UNK 0 4.043 2.284 1.762 0.00 0.00 H+0 HETATM 171 H UNK 0 6.762 3.291 -1.358 0.00 0.00 H+0 HETATM 172 H UNK 0 5.309 4.198 -0.907 0.00 0.00 H+0 HETATM 173 H UNK 0 6.837 4.523 -0.023 0.00 0.00 H+0 HETATM 174 H UNK 0 4.570 0.459 -3.629 0.00 0.00 H+0 HETATM 175 H UNK 0 2.785 2.797 -3.927 0.00 0.00 H+0 HETATM 176 H UNK 0 3.445 2.626 -2.243 0.00 0.00 H+0 HETATM 177 H UNK 0 4.561 2.756 -3.694 0.00 0.00 H+0 HETATM 178 H UNK 0 3.259 0.653 -5.581 0.00 0.00 H+0 HETATM 179 H UNK 0 1.770 0.971 -4.551 0.00 0.00 H+0 HETATM 180 H UNK 0 2.553 -0.636 -4.544 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 9 92 CONECT 8 7 93 94 95 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 15 CONECT 12 11 13 96 97 CONECT 13 12 14 98 99 CONECT 14 13 15 100 101 CONECT 15 14 16 11 102 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 103 CONECT 19 18 20 31 104 CONECT 20 19 21 105 106 CONECT 21 20 22 23 107 CONECT 22 21 108 109 110 CONECT 23 21 24 111 112 CONECT 24 23 25 26 113 CONECT 25 24 114 CONECT 26 24 27 115 116 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 117 118 CONECT 30 29 119 120 121 CONECT 31 19 32 33 CONECT 32 31 CONECT 33 31 34 122 CONECT 34 33 35 36 123 CONECT 35 34 124 125 126 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 127 CONECT 39 38 40 41 42 CONECT 40 39 128 129 130 CONECT 41 39 131 132 133 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 134 CONECT 45 44 46 76 135 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 136 CONECT 49 48 50 73 137 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 138 CONECT 53 52 54 55 56 CONECT 54 53 139 140 141 CONECT 55 53 142 143 144 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 145 CONECT 59 58 60 61 62 CONECT 60 59 146 147 148 CONECT 61 59 149 150 151 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 152 CONECT 65 64 66 67 153 CONECT 66 65 154 155 156 CONECT 67 65 68 157 158 CONECT 68 67 69 70 CONECT 69 68 159 160 161 CONECT 70 68 71 162 163 CONECT 71 70 72 164 165 CONECT 72 71 166 CONECT 73 49 74 75 167 CONECT 74 73 168 169 170 CONECT 75 73 171 172 173 CONECT 76 45 77 78 174 CONECT 77 76 175 176 177 CONECT 78 76 178 179 180 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 8 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 15 CONECT 103 18 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 30 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 35 CONECT 127 38 CONECT 128 40 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 44 CONECT 135 45 CONECT 136 48 CONECT 137 49 CONECT 138 52 CONECT 139 54 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 55 CONECT 145 58 CONECT 146 60 CONECT 147 60 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 61 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 66 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 69 CONECT 160 69 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 73 CONECT 168 74 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 75 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 77 CONECT 177 77 CONECT 178 78 CONECT 179 78 CONECT 180 78 MASTER 0 0 0 0 0 0 0 0 180 0 360 0 END SMILES for NP0003274 (Roseoferin E3)[H]OC([H])([H])C([H])([H])N(C([H])([H])[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])[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])[H])C([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])C([H])([H])[H] INCHI for NP0003274 (Roseoferin E3)InChI=1S/C56H102N10O12/c1-18-20-21-22-24-36(8)50(75)66-26-23-25-42(66)47(72)59-41(30-35(7)29-40(69)31-39(68)19-2)46(71)58-38(10)45(70)62-54(11,12)52(77)61-43(33(3)4)48(73)60-44(34(5)6)49(74)63-56(15,16)53(78)64-55(13,14)51(76)57-37(9)32-65(17)27-28-67/h33-38,40-44,67,69H,18-32H2,1-17H3,(H,57,76)(H,58,71)(H,59,72)(H,60,73)(H,61,77)(H,62,70)(H,63,74)(H,64,78)/t35-,36-,37+,38-,40+,41-,42-,43+,44-/m1/s1 3D Structure for NP0003274 (Roseoferin E3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S,6S)-6-hydroxy-N-[(1R)-1-[(1-{[(1S)-1-{[(1R)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyloctanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S,6S)-6-hydroxy-N-[(1R)-1-[(1-{[(1S)-1-{[(1R)-1-({1-[(1-{[(2S)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyloctanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC(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)C)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H102N10O12/c1-18-20-21-22-24-36(8)50(75)66-26-23-25-42(66)47(72)59-41(30-35(7)29-40(69)31-39(68)19-2)46(71)58-38(10)45(70)62-54(11,12)52(77)61-43(33(3)4)48(73)60-44(34(5)6)49(74)63-56(15,16)53(78)64-55(13,14)51(76)57-37(9)32-65(17)27-28-67/h33-38,40-44,67,69H,18-32H2,1-17H3,(H,57,76)(H,58,71)(H,59,72)(H,60,73)(H,61,77)(H,62,70)(H,63,74)(H,64,78) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WPWGMHSBJLSDKF-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 | NPA007663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85166359 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
