Showing NP-Card for Muscotoxin C (NP0018831)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:25:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muscotoxin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muscotoxin C is found in Desmonostoc. Muscotoxin C was first documented in 2018 (PMID: 30332796). Based on a literature review very few articles have been published on 3-[(6R,13S,19R,22S,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-5,8,9,12,21,24,27,30,33,36-decahydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,18-dioxo-31-(propan-2-yl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0¹³,¹⁷]Tetraconta-4,7,11,20,23,26,29,32,35-nonaen-6-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018831 (Muscotoxin C)
Mrv1652307042107423D
173176 0 0 0 0 999 V2000
4.4445 5.6526 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 5.8733 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 5.0449 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 3.8379 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 2.5545 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 1.8456 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 1.9912 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7005 0.6661 -0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6292 0.8696 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 1.9927 0.9255 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 1.0811 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 0.5668 2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 0.6530 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4625 1.4268 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4564 1.0261 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2394 2.9164 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -0.7445 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8031 -1.8856 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3069 -2.5022 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -2.5832 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5817 -2.8197 1.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7282 -3.6423 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 -3.0442 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -3.7854 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9405 -5.1627 2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7775 -5.7772 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 -5.0239 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -3.9162 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 -4.5041 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -5.5769 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -4.1348 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5797 -2.7355 -2.7646 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4912 -2.8124 -3.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7292 -4.1158 -3.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1015 -4.3298 -2.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -4.6339 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -5.7388 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -3.8247 0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3202 -4.3589 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -4.6426 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -5.7729 1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -3.7327 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1792 -4.0242 -1.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6486 -5.4004 -1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7429 -5.5820 -3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -6.8008 -3.5680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -4.6613 -3.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -3.8307 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 -3.1458 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -3.8475 3.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -1.7100 2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8616 -1.3989 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -0.9512 0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4358 -1.6191 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7293 -2.1336 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6767 -3.1044 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8131 -1.1685 0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0404 -2.0096 1.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1952 -1.1046 1.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4125 -1.9133 1.9522 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1048 -2.7929 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.3694 1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 1.5829 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 2.2062 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.2702 0.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4740 2.1140 1.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9398 3.0303 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0659 3.8681 1.9593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8193 3.7075 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 4.6140 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 5.4272 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 4.6893 -1.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2606 4.5305 -2.9868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9611 3.1726 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 5.5720 -3.5240 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6198 6.9534 -3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 5.9172 -1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 6.0682 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.8259 -2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 5.4186 -0.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 6.3808 0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9191 7.6380 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 5.2291 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 5.4193 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 5.9272 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 4.7035 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 5.7119 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 6.4620 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 6.7996 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 3.9703 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 2.6997 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -0.0433 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 0.2914 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.3767 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 2.8117 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 1.0596 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9087 1.1378 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9713 0.8722 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0552 0.1286 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1270 1.9056 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 3.2457 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7795 3.4684 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 3.0626 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -0.9186 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -1.9753 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 -3.4320 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4927 -1.9597 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9815 -1.9664 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8925 -3.3010 3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 -5.7560 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6742 -6.8535 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 -5.4987 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 -4.4855 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -4.7789 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -1.9939 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -2.4586 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 -2.8952 -4.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -1.9372 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -3.9829 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -4.9470 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -2.7827 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -3.7311 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -4.5482 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 -2.6675 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2729 -3.7311 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -3.3169 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -6.1362 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -5.6466 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -6.7877 -4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -7.6916 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -4.5327 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 -1.3160 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 -1.4473 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.6773 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -0.9142 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 -2.4729 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -2.7188 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -4.0094 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6449 -0.5026 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 -0.6631 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3777 -2.6398 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8233 -2.6687 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8775 -0.4194 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4874 -0.4603 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6202 -2.6006 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2858 -1.2526 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4916 -2.3044 3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6421 -3.7626 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0715 -3.0845 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.3366 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 2.0139 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 2.4400 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 1.0790 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 3.6351 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 2.3559 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 4.9022 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 3.4240 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 3.7960 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 4.4388 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5820 3.1697 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7196 3.0556 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 2.3358 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 5.6321 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 5.2474 -4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 7.0392 -3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 7.6608 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 7.4303 -4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 6.7926 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 4.4671 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 6.0061 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 6.5245 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 8.3220 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 4.9273 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 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
14 16 1 0 0 0 0
13 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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
20 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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
42 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
53 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 3 1 0 0 0 0
27 22 1 0 0 0 0
35 31 1 0 0 0 0
69 65 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 6 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
13 96 1 6 0 0 0
14 97 1 1 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
17104 1 0 0 0 0
20105 1 1 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 0 0 0 0
28113 1 0 0 0 0
31114 1 6 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
38121 1 0 0 0 0
38122 1 0 0 0 0
39123 1 0 0 0 0
42124 1 6 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
48131 1 0 0 0 0
51132 1 1 0 0 0
52133 1 0 0 0 0
53134 1 6 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 6 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
60145 1 0 0 0 0
60146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
62150 1 0 0 0 0
65151 1 6 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
68156 1 0 0 0 0
68157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 6 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
76167 1 0 0 0 0
77168 1 0 0 0 0
80169 1 1 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
82172 1 0 0 0 0
83173 1 0 0 0 0
M END
3D MOL for NP0018831 (Muscotoxin C)
RDKit 3D
173176 0 0 0 0 0 0 0 0999 V2000
4.4445 5.6526 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 5.8733 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 5.0449 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 3.8379 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 2.5545 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 1.8456 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 1.9912 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7005 0.6661 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 0.8696 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 1.9927 0.9255 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 1.0811 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 0.5668 2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 0.6530 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4625 1.4268 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4564 1.0261 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2394 2.9164 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -0.7445 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8031 -1.8856 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3069 -2.5022 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -2.5832 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5817 -2.8197 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7282 -3.6423 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 -3.0442 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -3.7854 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9405 -5.1627 2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7775 -5.7772 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 -5.0239 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -3.9162 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 -4.5041 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -5.5769 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -4.1348 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5797 -2.7355 -2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -2.8124 -3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -4.1158 -3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 -4.3298 -2.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -4.6339 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -5.7388 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -3.8247 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 -4.3589 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -4.6426 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -5.7729 1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -3.7327 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1792 -4.0242 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 -5.4004 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 -5.5820 -3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -6.8008 -3.5680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -4.6613 -3.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -3.8307 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 -3.1458 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -3.8475 3.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -1.7100 2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8616 -1.3989 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -0.9512 0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4358 -1.6191 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7293 -2.1336 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6767 -3.1044 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8131 -1.1685 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0404 -2.0096 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1952 -1.1046 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4125 -1.9133 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1048 -2.7929 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.3694 1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 1.5829 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 2.2062 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.2702 0.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4740 2.1140 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 3.0303 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 3.8681 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 3.7075 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 4.6140 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 5.4272 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 4.6893 -1.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2606 4.5305 -2.9868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9611 3.1726 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 5.5720 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 6.9534 -3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 5.9172 -1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 6.0682 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.8259 -2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 5.4186 -0.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 6.3808 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 7.6380 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 5.2291 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 5.4193 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 5.9272 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 4.7035 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 5.7119 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 6.4620 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 6.7996 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 3.9703 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 2.6997 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -0.0433 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 0.2914 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.3767 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 2.8117 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 1.0596 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9087 1.1378 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9713 0.8722 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0552 0.1286 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1270 1.9056 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 3.2457 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7795 3.4684 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 3.0626 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -0.9186 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -1.9753 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 -3.4320 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4927 -1.9597 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9815 -1.9664 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8925 -3.3010 3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 -5.7560 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6742 -6.8535 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 -5.4987 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 -4.4855 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -4.7789 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -1.9939 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -2.4586 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 -2.8952 -4.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -1.9372 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -3.9829 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -4.9470 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -2.7827 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -3.7311 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -4.5482 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 -2.6675 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2729 -3.7311 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -3.3169 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -6.1362 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -5.6466 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -6.7877 -4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -7.6916 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -4.5327 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 -1.3160 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 -1.4473 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.6773 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -0.9142 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 -2.4729 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -2.7188 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -4.0094 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6449 -0.5026 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 -0.6631 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3777 -2.6398 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8233 -2.6687 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8775 -0.4194 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4874 -0.4603 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6202 -2.6006 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2858 -1.2526 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4916 -2.3044 3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6421 -3.7626 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0715 -3.0845 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.3366 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 2.0139 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 2.4400 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 1.0790 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 3.6351 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 2.3559 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 4.9022 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 3.4240 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 3.7960 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 4.4388 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5820 3.1697 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7196 3.0556 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 2.3358 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 5.6321 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 5.2474 -4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 7.0392 -3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 7.6608 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 7.4303 -4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 6.7926 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 4.4671 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 6.0061 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 6.5245 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 8.3220 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 4.9273 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
13 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
20 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 2 0
42 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
53 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
72 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
80 83 1 0
83 84 1 0
84 85 2 0
84 3 1 0
27 22 1 0
35 31 1 0
69 65 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
4 90 1 0
7 91 1 6
8 92 1 0
8 93 1 0
9 94 1 0
10 95 1 0
13 96 1 6
14 97 1 1
15 98 1 0
15 99 1 0
15100 1 0
16101 1 0
16102 1 0
16103 1 0
17104 1 0
20105 1 1
21106 1 0
21107 1 0
23108 1 0
24109 1 0
25110 1 0
26111 1 0
27112 1 0
28113 1 0
31114 1 6
32115 1 0
32116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
38121 1 0
38122 1 0
39123 1 0
42124 1 6
43125 1 0
43126 1 0
44127 1 0
44128 1 0
46129 1 0
46130 1 0
48131 1 0
51132 1 1
52133 1 0
53134 1 6
54135 1 0
54136 1 0
55137 1 6
56138 1 0
57139 1 0
57140 1 0
58141 1 0
58142 1 0
59143 1 0
59144 1 0
60145 1 0
60146 1 0
61147 1 0
61148 1 0
61149 1 0
62150 1 0
65151 1 6
66152 1 0
66153 1 0
67154 1 0
67155 1 0
68156 1 0
68157 1 0
72158 1 1
73159 1 6
74160 1 0
74161 1 0
74162 1 0
75163 1 0
75164 1 0
76165 1 0
76166 1 0
76167 1 0
77168 1 0
80169 1 1
81170 1 0
81171 1 0
82172 1 0
83173 1 0
M END
3D SDF for NP0018831 (Muscotoxin C)
Mrv1652307042107423D
173176 0 0 0 0 999 V2000
4.4445 5.6526 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 5.8733 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 5.0449 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 3.8379 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 2.5545 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 1.8456 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 1.9912 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7005 0.6661 -0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6292 0.8696 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 1.9927 0.9255 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 1.0811 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 0.5668 2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 0.6530 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4625 1.4268 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4564 1.0261 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2394 2.9164 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -0.7445 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8031 -1.8856 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3069 -2.5022 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -2.5832 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5817 -2.8197 1.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7282 -3.6423 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 -3.0442 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -3.7854 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9405 -5.1627 2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7775 -5.7772 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 -5.0239 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -3.9162 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 -4.5041 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -5.5769 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -4.1348 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5797 -2.7355 -2.7646 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4912 -2.8124 -3.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7292 -4.1158 -3.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1015 -4.3298 -2.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -4.6339 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -5.7388 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -3.8247 0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3202 -4.3589 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -4.6426 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -5.7729 1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -3.7327 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1792 -4.0242 -1.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6486 -5.4004 -1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7429 -5.5820 -3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -6.8008 -3.5680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -4.6613 -3.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -3.8307 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 -3.1458 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -3.8475 3.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -1.7100 2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8616 -1.3989 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -0.9512 0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4358 -1.6191 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7293 -2.1336 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6767 -3.1044 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8131 -1.1685 0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0404 -2.0096 1.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1952 -1.1046 1.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4125 -1.9133 1.9522 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1048 -2.7929 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.3694 1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 1.5829 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 2.2062 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.2702 0.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4740 2.1140 1.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9398 3.0303 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0659 3.8681 1.9593 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8193 3.7075 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 4.6140 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 5.4272 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 4.6893 -1.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2606 4.5305 -2.9868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9611 3.1726 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 5.5720 -3.5240 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6198 6.9534 -3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 5.9172 -1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 6.0682 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.8259 -2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 5.4186 -0.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 6.3808 0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9191 7.6380 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 5.2291 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 5.4193 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 5.9272 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 4.7035 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 5.7119 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 6.4620 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 6.7996 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 3.9703 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 2.6997 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -0.0433 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 0.2914 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.3767 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 2.8117 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 1.0596 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9087 1.1378 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9713 0.8722 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0552 0.1286 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1270 1.9056 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 3.2457 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7795 3.4684 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 3.0626 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 -0.9186 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -1.9753 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 -3.4320 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4927 -1.9597 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9815 -1.9664 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8925 -3.3010 3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7841 -5.7560 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6742 -6.8535 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 -5.4987 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3612 -4.4855 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -4.7789 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -1.9939 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -2.4586 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 -2.8952 -4.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -1.9372 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -3.9829 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -4.9470 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 -2.7827 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -3.7311 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -4.5482 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 -2.6675 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2729 -3.7311 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -3.3169 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -6.1362 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -5.6466 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -6.7877 -4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -7.6916 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 -4.5327 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 -1.3160 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 -1.4473 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 -0.6773 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -0.9142 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 -2.4729 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -2.7188 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -4.0094 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6449 -0.5026 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 -0.6631 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3777 -2.6398 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8233 -2.6687 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8775 -0.4194 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4874 -0.4603 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6202 -2.6006 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2858 -1.2526 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4916 -2.3044 3.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6421 -3.7626 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0715 -3.0845 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 0.3366 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 2.0139 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 2.4400 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 1.0790 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 3.6351 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 2.3559 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 4.9022 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 3.4240 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 3.7960 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 4.4388 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5820 3.1697 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7196 3.0556 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 2.3358 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 5.6321 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 5.2474 -4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 7.0392 -3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 7.6608 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 7.4303 -4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 6.7926 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 4.4671 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 6.0061 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 6.5245 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 8.3220 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 4.9273 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 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
14 16 1 0 0 0 0
13 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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
20 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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
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40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
42 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
53 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 3 1 0 0 0 0
27 22 1 0 0 0 0
35 31 1 0 0 0 0
69 65 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 6 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
13 96 1 6 0 0 0
14 97 1 1 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
17104 1 0 0 0 0
20105 1 1 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 0 0 0 0
28113 1 0 0 0 0
31114 1 6 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
38121 1 0 0 0 0
38122 1 0 0 0 0
39123 1 0 0 0 0
42124 1 6 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
44127 1 0 0 0 0
44128 1 0 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
48131 1 0 0 0 0
51132 1 1 0 0 0
52133 1 0 0 0 0
53134 1 6 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 6 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
60145 1 0 0 0 0
60146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
62150 1 0 0 0 0
65151 1 6 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
68156 1 0 0 0 0
68157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 6 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
76167 1 0 0 0 0
77168 1 0 0 0 0
80169 1 1 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
82172 1 0 0 0 0
83173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018831
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])=C(/[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H88N12O16/c1-7-10-12-19-34(72)27-37-47(75)56(84)61-36(22-23-43(58)73)48(76)59-28-44(74)68-24-15-20-41(68)53(81)63-38(26-33-17-13-11-14-18-33)50(78)66-45(31(4)5)55(83)65-39(29-70)51(79)60-35(9-3)49(77)64-40(30-71)52(80)67-46(32(6)8-2)57(85)69-25-16-21-42(69)54(82)62-37/h9,11,13-14,17-18,31-32,34,36-42,45-47,70-72,75H,7-8,10,12,15-16,19-30H2,1-6H3,(H2,58,73)(H,59,76)(H,60,79)(H,61,84)(H,62,82)(H,63,81)(H,64,77)(H,65,83)(H,66,78)(H,67,80)/b35-9-/t32-,34-,36+,37+,38-,39-,40-,41-,42-,45+,46+,47+/m0/s1
> <INCHI_KEY>
BMPIZPUAPRMYEH-XSHUOMFLSA-N
> <FORMULA>
C57H88N12O16
> <MOLECULAR_WEIGHT>
1197.399
> <EXACT_MASS>
1196.644124802
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
125.77128413158052
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6R,9R,10R,13S,19R,22S,25Z,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-[(2S)-2-hydroxyheptyl]-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-(propan-2-yl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide
> <ALOGPS_LOGP>
0.35
> <JCHEM_LOGP>
-4.305196579666666
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.683713354515016
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296828434897787
> <JCHEM_PKA_STRONGEST_BASIC>
-3.860416536066965
> <JCHEM_POLAR_SURFACE_AREA>
426.53
> <JCHEM_REFRACTIVITY>
305.2768000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.77e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6R,9R,10R,13S,19R,22S,25Z,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-[(2S)-2-hydroxyheptyl]-22,28-bis(hydroxymethyl)-31-isopropyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018831 (Muscotoxin C)
RDKit 3D
173176 0 0 0 0 0 0 0 0999 V2000
4.4445 5.6526 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 5.8733 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 5.0449 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 3.8379 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 2.5545 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 1.8456 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 1.9912 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7005 0.6661 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 0.8696 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 1.9927 0.9255 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 1.0811 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 0.5668 2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 0.6530 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4625 1.4268 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4564 1.0261 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2394 2.9164 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4650 -0.7445 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8031 -1.8856 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3069 -2.5022 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -2.5832 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5817 -2.8197 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7282 -3.6423 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9062 -3.0442 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9901 -3.7854 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9405 -5.1627 2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7775 -5.7772 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 -5.0239 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4553 -3.9162 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 -4.5041 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -5.5769 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -4.1348 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5797 -2.7355 -2.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -2.8124 -3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -4.1158 -3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 -4.3298 -2.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -4.6339 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -5.7388 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -3.8247 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 -4.3589 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -4.6426 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4795 -5.7729 1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -3.7327 0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1792 -4.0242 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 -5.4004 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 -5.5820 -3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 -6.8008 -3.5680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -4.6613 -3.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -3.8307 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 -3.1458 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -3.8475 3.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -1.7100 2.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8616 -1.3989 3.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -0.9512 0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4358 -1.6191 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7293 -2.1336 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6767 -3.1044 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8131 -1.1685 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0404 -2.0096 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1952 -1.1046 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4125 -1.9133 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1048 -2.7929 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.3694 1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 1.5829 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 2.2062 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.2702 0.3965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4740 2.1140 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 3.0303 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 3.8681 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 3.7075 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 4.6140 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 5.4272 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 4.6893 -1.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2606 4.5305 -2.9868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9611 3.1726 -3.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 5.5720 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 6.9534 -3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 5.9172 -1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 6.0682 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 6.8259 -2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 5.4186 -0.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 6.3808 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 7.6380 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 5.2291 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 5.4193 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 5.9272 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 4.7035 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 5.7119 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 6.4620 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 6.7996 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 3.9703 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 2.6997 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -0.0433 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 0.2914 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.3767 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 2.8117 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7516 1.0596 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9087 1.1378 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9713 0.8722 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
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83173 1 0
M END
PDB for NP0018831 (Muscotoxin C)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 4.444 5.653 2.770 0.00 0.00 C+0 HETATM 2 C UNK 0 4.028 5.873 1.385 0.00 0.00 C+0 HETATM 3 C UNK 0 3.260 5.045 0.668 0.00 0.00 C+0 HETATM 4 N UNK 0 2.794 3.838 1.276 0.00 0.00 N+0 HETATM 5 C UNK 0 2.834 2.555 0.681 0.00 0.00 C+0 HETATM 6 O UNK 0 1.798 1.846 0.747 0.00 0.00 O+0 HETATM 7 C UNK 0 4.041 1.991 -0.024 0.00 0.00 C+0 HETATM 8 C UNK 0 3.700 0.666 -0.613 0.00 0.00 C+0 HETATM 9 O UNK 0 2.629 0.870 -1.501 0.00 0.00 O+0 HETATM 10 N UNK 0 5.123 1.993 0.926 0.00 0.00 N+0 HETATM 11 C UNK 0 6.195 1.081 1.034 0.00 0.00 C+0 HETATM 12 O UNK 0 6.384 0.567 2.178 0.00 0.00 O+0 HETATM 13 C UNK 0 7.124 0.653 -0.011 0.00 0.00 C+0 HETATM 14 C UNK 0 8.463 1.427 0.152 0.00 0.00 C+0 HETATM 15 C UNK 0 9.456 1.026 -0.908 0.00 0.00 C+0 HETATM 16 C UNK 0 8.239 2.916 0.051 0.00 0.00 C+0 HETATM 17 N UNK 0 7.465 -0.745 -0.054 0.00 0.00 N+0 HETATM 18 C UNK 0 6.803 -1.886 -0.459 0.00 0.00 C+0 HETATM 19 O UNK 0 7.307 -2.502 -1.487 0.00 0.00 O+0 HETATM 20 C UNK 0 5.601 -2.583 0.047 0.00 0.00 C+0 HETATM 21 C UNK 0 5.582 -2.820 1.537 0.00 0.00 C+0 HETATM 22 C UNK 0 6.728 -3.642 1.994 0.00 0.00 C+0 HETATM 23 C UNK 0 7.906 -3.044 2.408 0.00 0.00 C+0 HETATM 24 C UNK 0 8.990 -3.785 2.830 0.00 0.00 C+0 HETATM 25 C UNK 0 8.941 -5.163 2.856 0.00 0.00 C+0 HETATM 26 C UNK 0 7.777 -5.777 2.447 0.00 0.00 C+0 HETATM 27 C UNK 0 6.707 -5.024 2.030 0.00 0.00 C+0 HETATM 28 N UNK 0 5.455 -3.916 -0.527 0.00 0.00 N+0 HETATM 29 C UNK 0 4.328 -4.504 -1.111 0.00 0.00 C+0 HETATM 30 O UNK 0 3.904 -5.577 -0.523 0.00 0.00 O+0 HETATM 31 C UNK 0 3.544 -4.135 -2.264 0.00 0.00 C+0 HETATM 32 C UNK 0 3.580 -2.736 -2.765 0.00 0.00 C+0 HETATM 33 C UNK 0 2.491 -2.812 -3.856 0.00 0.00 C+0 HETATM 34 C UNK 0 1.729 -4.116 -3.577 0.00 0.00 C+0 HETATM 35 N UNK 0 2.102 -4.330 -2.165 0.00 0.00 N+0 HETATM 36 C UNK 0 1.382 -4.634 -1.001 0.00 0.00 C+0 HETATM 37 O UNK 0 0.727 -5.739 -0.997 0.00 0.00 O+0 HETATM 38 C UNK 0 1.283 -3.825 0.237 0.00 0.00 C+0 HETATM 39 N UNK 0 0.320 -4.359 1.177 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.036 -4.643 0.932 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.480 -5.773 1.289 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.026 -3.733 0.287 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.179 -4.024 -1.181 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.649 -5.400 -1.514 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.743 -5.582 -3.009 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.208 -6.801 -3.568 0.00 0.00 N+0 HETATM 47 O UNK 0 -2.412 -4.661 -3.787 0.00 0.00 O+0 HETATM 48 N UNK 0 -3.323 -3.831 0.908 0.00 0.00 N+0 HETATM 49 C UNK 0 -3.815 -3.146 2.022 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.157 -3.848 3.059 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.994 -1.710 2.167 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.862 -1.399 3.249 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.509 -0.951 0.995 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.436 -1.619 0.074 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.729 -2.134 0.480 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.677 -3.104 1.477 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.813 -1.169 0.818 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.040 -2.010 1.204 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.195 -1.105 1.573 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.412 -1.913 1.952 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.105 -2.793 3.122 0.00 0.00 C+0 HETATM 62 N UNK 0 -4.999 0.369 1.436 0.00 0.00 N+0 HETATM 63 C UNK 0 -4.833 1.583 0.788 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.920 2.206 0.482 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.578 2.270 0.397 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.474 2.114 1.407 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.940 3.030 2.529 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.066 3.868 1.959 0.00 0.00 C+0 HETATM 69 N UNK 0 -3.819 3.708 0.510 0.00 0.00 N+0 HETATM 70 C UNK 0 -3.801 4.614 -0.569 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.753 5.427 -0.671 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.729 4.689 -1.614 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.261 4.531 -2.987 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.961 3.173 -3.142 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.160 5.572 -3.524 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.620 6.953 -3.647 0.00 0.00 C+0 HETATM 77 N UNK 0 -1.980 5.917 -1.470 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.580 6.068 -1.495 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.068 6.826 -2.381 0.00 0.00 O+0 HETATM 80 C UNK 0 0.384 5.419 -0.569 0.00 0.00 C+0 HETATM 81 C UNK 0 0.504 6.381 0.605 0.00 0.00 C+0 HETATM 82 O UNK 0 0.919 7.638 0.165 0.00 0.00 O+0 HETATM 83 N UNK 0 1.619 5.229 -1.277 0.00 0.00 N+0 HETATM 84 C UNK 0 2.916 5.419 -0.721 0.00 0.00 C+0 HETATM 85 O UNK 0 3.832 5.927 -1.421 0.00 0.00 O+0 HETATM 86 H UNK 0 4.041 4.704 3.181 0.00 0.00 H+0 HETATM 87 H UNK 0 5.556 5.712 2.888 0.00 0.00 H+0 HETATM 88 H UNK 0 4.021 6.462 3.425 0.00 0.00 H+0 HETATM 89 H UNK 0 4.390 6.800 0.920 0.00 0.00 H+0 HETATM 90 H UNK 0 2.388 3.970 2.259 0.00 0.00 H+0 HETATM 91 H UNK 0 4.324 2.700 -0.841 0.00 0.00 H+0 HETATM 92 H UNK 0 3.354 -0.043 0.178 0.00 0.00 H+0 HETATM 93 H UNK 0 4.551 0.291 -1.202 0.00 0.00 H+0 HETATM 94 H UNK 0 3.005 1.377 -2.277 0.00 0.00 H+0 HETATM 95 H UNK 0 5.075 2.812 1.627 0.00 0.00 H+0 HETATM 96 H UNK 0 6.752 1.060 -0.999 0.00 0.00 H+0 HETATM 97 H UNK 0 8.909 1.138 1.127 0.00 0.00 H+0 HETATM 98 H UNK 0 8.971 0.872 -1.917 0.00 0.00 H+0 HETATM 99 H UNK 0 10.055 0.129 -0.621 0.00 0.00 H+0 HETATM 100 H UNK 0 10.127 1.906 -1.071 0.00 0.00 H+0 HETATM 101 H UNK 0 8.509 3.246 -0.973 0.00 0.00 H+0 HETATM 102 H UNK 0 8.780 3.468 0.843 0.00 0.00 H+0 HETATM 103 H UNK 0 7.130 3.063 0.149 0.00 0.00 H+0 HETATM 104 H UNK 0 8.471 -0.919 0.316 0.00 0.00 H+0 HETATM 105 H UNK 0 4.719 -1.975 -0.228 0.00 0.00 H+0 HETATM 106 H UNK 0 4.649 -3.432 1.730 0.00 0.00 H+0 HETATM 107 H UNK 0 5.493 -1.960 2.171 0.00 0.00 H+0 HETATM 108 H UNK 0 7.981 -1.966 2.407 0.00 0.00 H+0 HETATM 109 H UNK 0 9.893 -3.301 3.147 0.00 0.00 H+0 HETATM 110 H UNK 0 9.784 -5.756 3.184 0.00 0.00 H+0 HETATM 111 H UNK 0 7.674 -6.854 2.439 0.00 0.00 H+0 HETATM 112 H UNK 0 5.785 -5.499 1.709 0.00 0.00 H+0 HETATM 113 H UNK 0 6.361 -4.486 -0.464 0.00 0.00 H+0 HETATM 114 H UNK 0 3.822 -4.779 -3.176 0.00 0.00 H+0 HETATM 115 H UNK 0 3.192 -1.994 -2.044 0.00 0.00 H+0 HETATM 116 H UNK 0 4.517 -2.459 -3.263 0.00 0.00 H+0 HETATM 117 H UNK 0 2.963 -2.895 -4.851 0.00 0.00 H+0 HETATM 118 H UNK 0 1.817 -1.937 -3.824 0.00 0.00 H+0 HETATM 119 H UNK 0 0.684 -3.983 -3.773 0.00 0.00 H+0 HETATM 120 H UNK 0 2.137 -4.947 -4.199 0.00 0.00 H+0 HETATM 121 H UNK 0 0.947 -2.783 0.027 0.00 0.00 H+0 HETATM 122 H UNK 0 2.286 -3.731 0.659 0.00 0.00 H+0 HETATM 123 H UNK 0 0.710 -4.548 2.156 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.714 -2.668 0.364 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.273 -3.731 -1.761 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.969 -3.317 -1.565 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.941 -6.136 -1.087 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.630 -5.647 -1.060 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.683 -6.788 -4.499 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.055 -7.692 -3.014 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.012 -4.533 0.479 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.996 -1.316 2.526 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.375 -1.447 4.087 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.599 -0.677 0.376 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.568 -0.914 -0.807 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.865 -2.473 -0.402 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.159 -2.719 -0.400 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.485 -4.009 1.135 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.645 -0.503 1.658 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.109 -0.663 -0.128 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.378 -2.640 0.364 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.823 -2.669 2.069 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.877 -0.419 2.371 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.487 -0.460 0.712 0.00 0.00 H+0 HETATM 145 H UNK 0 -11.620 -2.601 1.084 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.286 -1.253 2.120 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.492 -2.304 3.909 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.642 -3.763 2.820 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.072 -3.084 3.630 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.532 0.337 2.359 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.252 2.014 -0.622 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.544 2.440 0.938 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.339 1.079 1.751 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.090 3.635 2.880 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.343 2.356 3.338 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.064 4.902 2.286 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.023 3.424 2.257 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.077 3.796 -1.414 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.369 4.439 -3.675 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.582 3.170 -4.063 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.720 3.056 -2.311 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.260 2.336 -3.190 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.144 5.632 -3.004 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.443 5.247 -4.571 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.523 7.039 -3.659 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.084 7.661 -2.905 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.923 7.430 -4.639 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.576 6.793 -1.324 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.003 4.467 -0.160 0.00 0.00 H+0 HETATM 170 H UNK 0 1.073 6.006 1.447 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.549 6.524 0.972 0.00 0.00 H+0 HETATM 172 H UNK 0 0.715 8.322 0.864 0.00 0.00 H+0 HETATM 173 H UNK 0 1.584 4.927 -2.277 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 84 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 91 CONECT 8 7 9 92 93 CONECT 9 8 94 CONECT 10 7 11 95 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 17 96 CONECT 14 13 15 16 97 CONECT 15 14 98 99 100 CONECT 16 14 101 102 103 CONECT 17 13 18 104 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 28 105 CONECT 21 20 22 106 107 CONECT 22 21 23 27 CONECT 23 22 24 108 CONECT 24 23 25 109 CONECT 25 24 26 110 CONECT 26 25 27 111 CONECT 27 26 22 112 CONECT 28 20 29 113 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 35 114 CONECT 32 31 33 115 116 CONECT 33 32 34 117 118 CONECT 34 33 35 119 120 CONECT 35 34 36 31 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 121 122 CONECT 39 38 40 123 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 48 124 CONECT 43 42 44 125 126 CONECT 44 43 45 127 128 CONECT 45 44 46 47 CONECT 46 45 129 130 CONECT 47 45 CONECT 48 42 49 131 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 132 CONECT 52 51 133 CONECT 53 51 54 62 134 CONECT 54 53 55 135 136 CONECT 55 54 56 57 137 CONECT 56 55 138 CONECT 57 55 58 139 140 CONECT 58 57 59 141 142 CONECT 59 58 60 143 144 CONECT 60 59 61 145 146 CONECT 61 60 147 148 149 CONECT 62 53 63 150 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 151 CONECT 66 65 67 152 153 CONECT 67 66 68 154 155 CONECT 68 67 69 156 157 CONECT 69 68 70 65 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 77 158 CONECT 73 72 74 75 159 CONECT 74 73 160 161 162 CONECT 75 73 76 163 164 CONECT 76 75 165 166 167 CONECT 77 72 78 168 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 83 169 CONECT 81 80 82 170 171 CONECT 82 81 172 CONECT 83 80 84 173 CONECT 84 83 85 3 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 7 CONECT 92 8 CONECT 93 8 CONECT 94 9 CONECT 95 10 CONECT 96 13 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 16 CONECT 104 17 CONECT 105 20 CONECT 106 21 CONECT 107 21 CONECT 108 23 CONECT 109 24 CONECT 110 25 CONECT 111 26 CONECT 112 27 CONECT 113 28 CONECT 114 31 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 38 CONECT 122 38 CONECT 123 39 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 44 CONECT 128 44 CONECT 129 46 CONECT 130 46 CONECT 131 48 CONECT 132 51 CONECT 133 52 CONECT 134 53 CONECT 135 54 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 58 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 60 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 61 CONECT 150 62 CONECT 151 65 CONECT 152 66 CONECT 153 66 CONECT 154 67 CONECT 155 67 CONECT 156 68 CONECT 157 68 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 76 CONECT 166 76 CONECT 167 76 CONECT 168 77 CONECT 169 80 CONECT 170 81 CONECT 171 81 CONECT 172 82 CONECT 173 83 MASTER 0 0 0 0 0 0 0 0 173 0 352 0 END SMILES for NP0018831 (Muscotoxin C)[H]OC([H])([H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])=C(/[H])C([H])([H])[H] INCHI for NP0018831 (Muscotoxin C)InChI=1S/C57H88N12O16/c1-7-10-12-19-34(72)27-37-47(75)56(84)61-36(22-23-43(58)73)48(76)59-28-44(74)68-24-15-20-41(68)53(81)63-38(26-33-17-13-11-14-18-33)50(78)66-45(31(4)5)55(83)65-39(29-70)51(79)60-35(9-3)49(77)64-40(30-71)52(80)67-46(32(6)8-2)57(85)69-25-16-21-42(69)54(82)62-37/h9,11,13-14,17-18,31-32,34,36-42,45-47,70-72,75H,7-8,10,12,15-16,19-30H2,1-6H3,(H2,58,73)(H,59,76)(H,60,79)(H,61,84)(H,62,82)(H,63,81)(H,64,77)(H,65,83)(H,66,78)(H,67,80)/b35-9-/t32-,34-,36+,37+,38-,39-,40-,41-,42-,45+,46+,47+/m0/s1 3D Structure for NP0018831 (Muscotoxin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H88N12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1197.3990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1196.64412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(6R,9R,10R,13S,19R,22S,25Z,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-[(2S)-2-hydroxyheptyl]-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-(propan-2-yl)-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(6R,9R,10R,13S,19R,22S,25Z,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-[(2S)-2-hydroxyheptyl]-22,28-bis(hydroxymethyl)-31-isopropyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-1,4,7,11,17,20,23,26,29,32,35-undecaazatricyclo[35.3.0.0^{13,17}]tetracontan-6-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(O)CC1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C1O)C(C)C)=CC)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H88N12O16/c1-7-10-12-19-34(72)27-37-47(75)56(84)61-36(22-23-43(58)73)48(76)59-28-44(74)68-24-15-20-41(68)53(81)63-38(26-33-17-13-11-14-18-33)50(78)66-45(31(4)5)55(83)65-39(29-70)51(79)60-35(9-3)49(77)64-40(30-71)52(80)67-46(32(6)8-2)57(85)69-25-16-21-42(69)54(82)62-37/h9,11,13-14,17-18,31-32,34,36-42,45-47,70-72,75H,7-8,10,12,15-16,19-30H2,1-6H3,(H2,58,73)(H,59,76)(H,60,79)(H,61,84)(H,62,82)(H,63,81)(H,64,77)(H,65,83)(H,66,78)(H,67,80)/t32-,34?,36+,37?,38-,39-,40-,41-,42-,45+,46+,47?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BMPIZPUAPRMYEH-XSHUOMFLSA-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 | NPA027854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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