Showing NP-Card for Obelmycin B (NP0008532)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:05:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Obelmycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Obelmycin B is found in Streptomyces violaceus. Based on a literature review very few articles have been published on Obelmycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008532 (Obelmycin B)
Mrv1652307012119563D
171180 0 0 0 0 999 V2000
0.7755 -3.4866 -4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -2.8587 -3.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5677 -1.8888 -2.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1213 -0.8819 -3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -1.1614 -1.8574 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 -2.2629 -1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3094 -1.6304 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.3103 -1.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7259 -1.8957 -0.9554 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1900 -1.3893 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2355 -2.1081 1.0015 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.7408 -3.4385 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -2.3434 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.0975 0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3150 0.3855 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 1.2055 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3173 2.5444 -1.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5895 2.9700 -1.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8445 2.5009 -1.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4529 3.4426 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6860 3.8906 -0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6991 3.4832 0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8855 4.3777 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0409 5.1478 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4938 4.3480 -1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7771 5.8946 -1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8412 7.2344 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6400 5.2577 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.1775 -0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9509 1.4551 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5351 0.5452 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 0.6762 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0944 0.7744 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.0687 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -3.3202 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -4.2723 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -4.2425 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -5.3433 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -5.4990 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -4.5615 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -4.7862 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 -3.5015 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -2.5047 -1.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8885 -1.4499 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 -1.2852 -0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7773 0.0235 -1.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2640 -0.2919 -1.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9174 0.6713 -2.4534 N 0 0 1 0 0 0 0 0 0 0 0 0
5.2863 0.4996 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 2.0064 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 -0.6108 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3026 0.5865 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6770 0.5522 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4509 1.2679 -0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8452 1.4568 0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5438 2.6086 1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7528 3.0113 1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2588 4.1448 1.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4431 5.3381 1.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8772 5.8564 1.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8652 4.7183 2.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1197 5.1983 1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4255 3.5294 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0589 2.3855 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4389 3.9056 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 2.1965 2.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3314 3.1621 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 0.9398 1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -1.4499 0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5273 -1.5270 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -1.2210 0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -6.6300 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -6.7266 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -7.5998 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -8.6714 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -8.8901 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -9.5801 3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -9.4349 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -8.3537 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 -8.2835 3.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -7.4536 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -6.3168 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -6.1727 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -4.5233 -4.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -2.9059 -5.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -3.3438 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -2.3876 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -3.7385 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -0.0847 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -0.7135 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -0.4638 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.6169 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -1.6271 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 -2.9835 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -1.4422 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 -1.4634 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -4.0168 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -3.3182 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4631 -3.9812 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1659 -1.7794 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -3.4255 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -2.1637 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6242 0.5082 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 1.4032 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9884 3.3664 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5099 2.4973 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6020 4.0841 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5517 2.5964 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5927 2.3562 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0182 3.4207 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1668 3.3589 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0361 2.4348 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8315 3.8505 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6783 5.1111 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8288 5.9068 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1729 3.7402 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7927 6.1007 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0919 8.0746 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8526 7.4677 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5484 7.1743 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 0.4733 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9115 2.5422 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1779 0.9844 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9132 1.0741 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 1.7298 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 1.2187 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -0.1768 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 1.5012 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -3.5924 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -4.3126 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -2.8902 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -2.0683 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.2336 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 0.8602 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -1.2703 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 1.0535 -3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -0.5670 -4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 0.9546 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 2.0938 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 2.7208 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 2.3508 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -1.2647 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 -0.5107 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4756 0.6127 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 2.2737 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5914 1.7968 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1301 0.5995 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1717 3.3934 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4990 4.4261 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 6.2107 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1632 5.2416 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 6.6227 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9735 6.2887 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9074 4.4102 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 5.6418 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3543 3.2133 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5298 1.5883 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0311 1.9551 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5511 2.7536 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 2.2005 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1829 3.6940 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 3.9417 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 2.6384 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 -2.5198 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -2.2671 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -1.9749 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -0.5386 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -8.4494 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -10.4247 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -10.1433 4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -7.6961 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
19 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
14 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
6 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 1 0 0 0 0
52 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
56 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
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
56 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
51 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
39 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
43 3 1 0 0 0 0
71 45 1 0 0 0 0
81 74 1 0 0 0 0
34 8 1 0 0 0 0
42 35 1 0 0 0 0
68 53 1 0 0 0 0
31 16 1 0 0 0 0
82 38 1 0 0 0 0
28 21 1 0 0 0 0
65 58 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 6 0 0 0
8 93 1 6 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 1 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 1 0 0 0
16104 1 1 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 6 0 0 0
21110 1 6 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 1 0 0 0
25116 1 0 0 0 0
26117 1 6 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
29121 1 6 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
32125 1 6 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
37129 1 0 0 0 0
41130 1 0 0 0 0
43131 1 6 0 0 0
45132 1 6 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
47135 1 6 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 6 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 6 0 0 0
58149 1 6 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
61154 1 1 0 0 0
62155 1 0 0 0 0
63156 1 6 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
66160 1 1 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
69164 1 6 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
70167 1 0 0 0 0
76168 1 0 0 0 0
77169 1 0 0 0 0
78170 1 0 0 0 0
80171 1 0 0 0 0
M END
3D MOL for NP0008532 (Obelmycin B)
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
0.7755 -3.4866 -4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -2.8587 -3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -1.8888 -2.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1213 -0.8819 -3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -1.1614 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -2.2629 -1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3094 -1.6304 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.3103 -1.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7259 -1.8957 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 -1.3893 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2355 -2.1081 1.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -3.4385 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -2.3434 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.0975 0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3150 0.3855 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 1.2055 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3173 2.5444 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5895 2.9700 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8445 2.5009 -1.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4529 3.4426 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6860 3.8906 -0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6991 3.4832 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8855 4.3777 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0409 5.1478 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4938 4.3480 -1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7771 5.8946 -1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8412 7.2344 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6400 5.2577 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.1775 -0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9509 1.4551 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5351 0.5452 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 0.6762 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0944 0.7744 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.0687 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -3.3202 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -4.2723 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -4.2425 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -5.3433 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -5.4990 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -4.5615 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -4.7862 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 -3.5015 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -2.5047 -1.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8885 -1.4499 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 -1.2852 -0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7773 0.0235 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -0.2919 -1.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9174 0.6713 -2.4534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 0.4996 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 2.0064 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 -0.6108 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3026 0.5865 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6770 0.5522 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4509 1.2679 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8452 1.4568 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5438 2.6086 1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7528 3.0113 1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2588 4.1448 1.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4431 5.3381 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8772 5.8564 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8652 4.7183 2.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1197 5.1983 1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4255 3.5294 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0589 2.3855 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4389 3.9056 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 2.1965 2.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3314 3.1621 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 0.9398 1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -1.4499 0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5273 -1.5270 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -1.2210 0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -6.6300 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -6.7266 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -7.5998 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -8.6714 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -8.8901 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -9.5801 3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -9.4349 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -8.3537 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 -8.2835 3.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -7.4536 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -6.3168 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -6.1727 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -4.5233 -4.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -2.9059 -5.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -3.3438 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -2.3876 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -3.7385 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -0.0847 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -0.7135 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -0.4638 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.6169 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -1.6271 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 -2.9835 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -1.4422 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 -1.4634 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -4.0168 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -3.3182 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4631 -3.9812 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1659 -1.7794 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -3.4255 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -2.1637 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6242 0.5082 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 1.4032 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9884 3.3664 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5099 2.4973 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6020 4.0841 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5517 2.5964 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5927 2.3562 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0182 3.4207 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1668 3.3589 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0361 2.4348 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8315 3.8505 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6783 5.1111 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8288 5.9068 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1729 3.7402 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7927 6.1007 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0919 8.0746 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8526 7.4677 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5484 7.1743 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 0.4733 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9115 2.5422 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1779 0.9844 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9132 1.0741 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 1.7298 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 1.2187 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -0.1768 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 1.5012 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -3.5924 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -4.3126 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -2.8902 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -2.0683 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.2336 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 0.8602 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -1.2703 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 1.0535 -3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -0.5670 -4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 0.9546 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 2.0938 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 2.7208 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 2.3508 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -1.2647 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 -0.5107 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4756 0.6127 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 2.2737 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5914 1.7968 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1301 0.5995 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1717 3.3934 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4990 4.4261 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 6.2107 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1632 5.2416 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 6.6227 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9735 6.2887 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9074 4.4102 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 5.6418 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3543 3.2133 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5298 1.5883 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0311 1.9551 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5511 2.7536 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 2.2005 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1829 3.6940 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 3.9417 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 2.6384 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 -2.5198 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -2.2671 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -1.9749 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -0.5386 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -8.4494 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -10.4247 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -10.1433 4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -7.6961 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 6
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
10 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
19 29 1 0
29 30 1 0
29 31 1 0
14 32 1 0
32 33 1 0
32 34 1 0
6 35 1 0
35 36 2 0
36 37 1 0
36 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
47 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
56 66 1 0
66 67 1 0
66 68 1 0
51 69 1 0
69 70 1 0
69 71 1 0
39 72 1 0
72 73 2 0
72 74 1 0
74 75 2 0
75 76 1 0
75 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
79 81 2 0
81 82 1 0
82 83 2 0
43 3 1 0
71 45 1 0
81 74 1 0
34 8 1 0
42 35 1 0
68 53 1 0
31 16 1 0
82 38 1 0
28 21 1 0
65 58 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
2 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 6
8 93 1 6
9 94 1 0
9 95 1 0
10 96 1 1
12 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
13102 1 0
14103 1 1
16104 1 1
17105 1 0
17106 1 0
18107 1 0
18108 1 0
19109 1 6
21110 1 6
22111 1 0
22112 1 0
23113 1 0
23114 1 0
24115 1 1
25116 1 0
26117 1 6
27118 1 0
27119 1 0
27120 1 0
29121 1 6
30122 1 0
30123 1 0
30124 1 0
32125 1 6
33126 1 0
33127 1 0
33128 1 0
37129 1 0
41130 1 0
43131 1 6
45132 1 6
46133 1 0
46134 1 0
47135 1 6
49136 1 0
49137 1 0
49138 1 0
50139 1 0
50140 1 0
50141 1 0
51142 1 6
53143 1 1
54144 1 0
54145 1 0
55146 1 0
55147 1 0
56148 1 6
58149 1 6
59150 1 0
59151 1 0
60152 1 0
60153 1 0
61154 1 1
62155 1 0
63156 1 6
64157 1 0
64158 1 0
64159 1 0
66160 1 1
67161 1 0
67162 1 0
67163 1 0
69164 1 6
70165 1 0
70166 1 0
70167 1 0
76168 1 0
77169 1 0
78170 1 0
80171 1 0
M END
3D SDF for NP0008532 (Obelmycin B)
Mrv1652307012119563D
171180 0 0 0 0 999 V2000
0.7755 -3.4866 -4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -2.8587 -3.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5677 -1.8888 -2.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1213 -0.8819 -3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -1.1614 -1.8574 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 -2.2629 -1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3094 -1.6304 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.3103 -1.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7259 -1.8957 -0.9554 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1900 -1.3893 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2355 -2.1081 1.0015 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.7408 -3.4385 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -2.3434 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.0975 0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3150 0.3855 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 1.2055 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3173 2.5444 -1.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5895 2.9700 -1.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8445 2.5009 -1.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4529 3.4426 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6860 3.8906 -0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6991 3.4832 0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8855 4.3777 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.0409 5.1478 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4938 4.3480 -1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7771 5.8946 -1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8412 7.2344 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6400 5.2577 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.1775 -0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9509 1.4551 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5351 0.5452 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 0.6762 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0944 0.7744 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.0687 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -3.3202 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -4.2723 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -4.2425 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -5.3433 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -5.4990 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -4.5615 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -4.7862 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 -3.5015 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -2.5047 -1.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8885 -1.4499 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 -1.2852 -0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7773 0.0235 -1.4226 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2640 -0.2919 -1.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9174 0.6713 -2.4534 N 0 0 1 0 0 0 0 0 0 0 0 0
5.2863 0.4996 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 2.0064 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 -0.6108 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3026 0.5865 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6770 0.5522 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4509 1.2679 -0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8452 1.4568 0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5438 2.6086 1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7528 3.0113 1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2588 4.1448 1.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4431 5.3381 1.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8772 5.8564 1.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8652 4.7183 2.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1197 5.1983 1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4255 3.5294 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0589 2.3855 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4389 3.9056 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 2.1965 2.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3314 3.1621 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 0.9398 1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -1.4499 0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5273 -1.5270 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -1.2210 0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -6.6300 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -6.7266 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -7.5998 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -8.6714 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -8.8901 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -9.5801 3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -9.4349 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -8.3537 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 -8.2835 3.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -7.4536 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -6.3168 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -6.1727 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -4.5233 -4.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -2.9059 -5.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -3.3438 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -2.3876 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -3.7385 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -0.0847 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -0.7135 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -0.4638 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.6169 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -1.6271 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 -2.9835 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -1.4422 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 -1.4634 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -4.0168 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -3.3182 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4631 -3.9812 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1659 -1.7794 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -3.4255 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -2.1637 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6242 0.5082 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 1.4032 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9884 3.3664 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5099 2.4973 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6020 4.0841 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5517 2.5964 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5927 2.3562 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0182 3.4207 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1668 3.3589 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0361 2.4348 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8315 3.8505 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6783 5.1111 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8288 5.9068 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1729 3.7402 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7927 6.1007 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0919 8.0746 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8526 7.4677 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5484 7.1743 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 0.4733 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9115 2.5422 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1779 0.9844 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9132 1.0741 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 1.7298 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 1.2187 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -0.1768 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 1.5012 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -3.5924 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -4.3126 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -2.8902 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -2.0683 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.2336 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 0.8602 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -1.2703 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 1.0535 -3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -0.5670 -4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 0.9546 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 2.0938 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 2.7208 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 2.3508 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -1.2647 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 -0.5107 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4756 0.6127 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 2.2737 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5914 1.7968 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1301 0.5995 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1717 3.3934 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4990 4.4261 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 6.2107 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1632 5.2416 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 6.6227 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9735 6.2887 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9074 4.4102 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 5.6418 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3543 3.2133 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5298 1.5883 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0311 1.9551 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5511 2.7536 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 2.2005 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1829 3.6940 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 3.9417 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 2.6384 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 -2.5198 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -2.2671 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -1.9749 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -0.5386 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -8.4494 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -10.4247 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -10.1433 4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -7.6961 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
19 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
14 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
6 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 1 0 0 0 0
52 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
56 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
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
56 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
51 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
39 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
43 3 1 0 0 0 0
71 45 1 0 0 0 0
81 74 1 0 0 0 0
34 8 1 0 0 0 0
42 35 1 0 0 0 0
68 53 1 0 0 0 0
31 16 1 0 0 0 0
82 38 1 0 0 0 0
28 21 1 0 0 0 0
65 58 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 6 0 0 0
8 93 1 6 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 1 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 1 0 0 0
16104 1 1 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 6 0 0 0
21110 1 6 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 1 0 0 0
25116 1 0 0 0 0
26117 1 6 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
29121 1 6 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
32125 1 6 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
37129 1 0 0 0 0
41130 1 0 0 0 0
43131 1 6 0 0 0
45132 1 6 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
47135 1 6 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 6 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 6 0 0 0
58149 1 6 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
61154 1 1 0 0 0
62155 1 0 0 0 0
63156 1 6 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
66160 1 1 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
67163 1 0 0 0 0
69164 1 6 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
70167 1 0 0 0 0
76168 1 0 0 0 0
77169 1 0 0 0 0
78170 1 0 0 0 0
80171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008532
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O21/c1-12-60(71)25-40(80-45-23-32(61(8)9)57(30(6)76-45)81-43-21-17-38(28(4)74-43)78-41-19-15-34(63)26(2)72-41)49-52(56(70)51-50(55(49)69)53(67)47-36(65)13-14-37(66)48(47)54(51)68)59(60)83-46-24-33(62(10)11)58(31(7)77-46)82-44-22-18-39(29(5)75-44)79-42-20-16-35(64)27(3)73-42/h13-14,26-35,38-46,57-59,63-66,69-71H,12,15-25H2,1-11H3/t26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38+,39+,40+,41+,42+,43+,44+,45+,46+,57-,58+,59+,60-/m1/s1
> <INCHI_KEY>
QGMYQBMNNRNDNB-LOZFVSBLSA-N
> <FORMULA>
C60H88N2O21
> <MOLECULAR_WEIGHT>
1173.357
> <EXACT_MASS>
1172.587957862
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
129.14029882541087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7S,8R,10S)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2R,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6S)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
3.19
> <JCHEM_LOGP>
6.879596351941046
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.841447163538973
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.551533219124798
> <JCHEM_PKA_STRONGEST_BASIC>
8.426172172676981
> <JCHEM_POLAR_SURFACE_AREA>
292.98999999999995
> <JCHEM_REFRACTIVITY>
296.4993
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S,8R,10S)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2R,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6S)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008532 (Obelmycin B)
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
0.7755 -3.4866 -4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -2.8587 -3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -1.8888 -2.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1213 -0.8819 -3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -1.1614 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -2.2629 -1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3094 -1.6304 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -1.3103 -1.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7259 -1.8957 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 -1.3893 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2355 -2.1081 1.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -3.4385 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3041 -2.3434 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.0975 0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3150 0.3855 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 1.2055 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3173 2.5444 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5895 2.9700 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8445 2.5009 -1.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4529 3.4426 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6860 3.8906 -0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6991 3.4832 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8855 4.3777 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0409 5.1478 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4938 4.3480 -1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7771 5.8946 -1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8412 7.2344 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6400 5.2577 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7162 1.1775 -0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9509 1.4551 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5351 0.5452 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 0.6762 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0944 0.7744 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 0.0687 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -3.3202 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -4.2723 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -4.2425 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -5.3433 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -5.4990 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -4.5615 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -4.7862 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 -3.5015 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 -2.5047 -1.8249 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8885 -1.4499 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 -1.2852 -0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7773 0.0235 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -0.2919 -1.6152 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9174 0.6713 -2.4534 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 0.4996 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 2.0064 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 -0.6108 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3026 0.5865 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6770 0.5522 0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4509 1.2679 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8452 1.4568 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5438 2.6086 1.1254 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7528 3.0113 1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2588 4.1448 1.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4431 5.3381 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8772 5.8564 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8652 4.7183 2.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1197 5.1983 1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4255 3.5294 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0589 2.3855 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4389 3.9056 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 2.1965 2.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3314 3.1621 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9758 0.9398 1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -1.4499 0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5273 -1.5270 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -1.2210 0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -6.6300 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -6.7266 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -7.5998 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -8.6714 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -8.8901 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 -9.5801 3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -9.4349 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -8.3537 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 -8.2835 3.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -7.4536 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -6.3168 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -6.1727 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -4.5233 -4.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -2.9059 -5.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -3.3438 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -2.3876 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 -3.7385 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -0.0847 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -0.7135 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -0.4638 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.6169 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -1.6271 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 -2.9835 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -1.4422 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 -1.4634 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 -4.0168 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -3.3182 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4631 -3.9812 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1659 -1.7794 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -3.4255 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -2.1637 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6242 0.5082 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 1.4032 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9884 3.3664 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5099 2.4973 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6020 4.0841 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5517 2.5964 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5927 2.3562 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0182 3.4207 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1668 3.3589 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0361 2.4348 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8315 3.8505 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6783 5.1111 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8288 5.9068 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1729 3.7402 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7927 6.1007 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0919 8.0746 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8526 7.4677 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5484 7.1743 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 0.4733 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9115 2.5422 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1779 0.9844 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9132 1.0741 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 1.7298 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 1.2187 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 -0.1768 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 1.5012 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -3.5924 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -4.3126 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -2.8902 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -2.0683 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.2336 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 0.8602 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -1.2703 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 1.0535 -3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -0.5670 -4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 0.9546 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 2.0938 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 2.7208 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 2.3508 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 -1.2647 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 -0.5107 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4756 0.6127 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 2.2737 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5914 1.7968 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1301 0.5995 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1717 3.3934 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4990 4.4261 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8342 6.2107 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1632 5.2416 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 6.6227 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9735 6.2887 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9074 4.4102 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 5.6418 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3543 3.2133 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5298 1.5883 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0311 1.9551 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5511 2.7536 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9330 2.2005 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1829 3.6940 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 3.9417 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 2.6384 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1453 -2.5198 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -2.2671 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -1.9749 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -0.5386 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -8.4494 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -10.4247 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -10.1433 4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -7.6961 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 6
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
10 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
19 29 1 0
29 30 1 0
29 31 1 0
14 32 1 0
32 33 1 0
32 34 1 0
6 35 1 0
35 36 2 0
36 37 1 0
36 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
47 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
56 66 1 0
66 67 1 0
66 68 1 0
51 69 1 0
69 70 1 0
69 71 1 0
39 72 1 0
72 73 2 0
72 74 1 0
74 75 2 0
75 76 1 0
75 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
79 81 2 0
81 82 1 0
82 83 2 0
43 3 1 0
71 45 1 0
81 74 1 0
34 8 1 0
42 35 1 0
68 53 1 0
31 16 1 0
82 38 1 0
28 21 1 0
65 58 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
2 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 6
8 93 1 6
9 94 1 0
9 95 1 0
10 96 1 1
12 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
13102 1 0
14103 1 1
16104 1 1
17105 1 0
17106 1 0
18107 1 0
18108 1 0
19109 1 6
21110 1 6
22111 1 0
22112 1 0
23113 1 0
23114 1 0
24115 1 1
25116 1 0
26117 1 6
27118 1 0
27119 1 0
27120 1 0
29121 1 6
30122 1 0
30123 1 0
30124 1 0
32125 1 6
33126 1 0
33127 1 0
33128 1 0
37129 1 0
41130 1 0
43131 1 6
45132 1 6
46133 1 0
46134 1 0
47135 1 6
49136 1 0
49137 1 0
49138 1 0
50139 1 0
50140 1 0
50141 1 0
51142 1 6
53143 1 1
54144 1 0
54145 1 0
55146 1 0
55147 1 0
56148 1 6
58149 1 6
59150 1 0
59151 1 0
60152 1 0
60153 1 0
61154 1 1
62155 1 0
63156 1 6
64157 1 0
64158 1 0
64159 1 0
66160 1 1
67161 1 0
67162 1 0
67163 1 0
69164 1 6
70165 1 0
70166 1 0
70167 1 0
76168 1 0
77169 1 0
78170 1 0
80171 1 0
M END
PDB for NP0008532 (Obelmycin B)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 0.776 -3.487 -4.680 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.147 -2.859 -3.653 0.00 0.00 C+0 HETATM 3 C UNK 0 0.568 -1.889 -2.775 0.00 0.00 C+0 HETATM 4 O UNK 0 1.121 -0.882 -3.556 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.433 -1.161 -1.857 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.348 -2.263 -1.225 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.309 -1.630 -0.499 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.389 -1.310 -1.272 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.726 -1.896 -0.955 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.190 -1.389 0.360 0.00 0.00 C+0 HETATM 11 N UNK 0 -6.236 -2.108 1.002 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.741 -3.438 1.347 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.304 -2.343 0.048 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.412 0.098 0.215 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.315 0.386 -0.759 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.367 1.206 -0.358 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.317 2.544 -1.032 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.589 2.970 -1.679 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.845 2.501 -1.009 0.00 0.00 C+0 HETATM 20 O UNK 0 -10.453 3.443 -0.207 0.00 0.00 O+0 HETATM 21 C UNK 0 -11.686 3.891 -0.638 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.699 3.483 0.407 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.886 4.378 0.503 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.041 5.148 -0.781 0.00 0.00 C+0 HETATM 25 O UNK 0 -14.494 4.348 -1.828 0.00 0.00 O+0 HETATM 26 C UNK 0 -12.777 5.895 -1.136 0.00 0.00 C+0 HETATM 27 C UNK 0 -12.841 7.234 -0.415 0.00 0.00 C+0 HETATM 28 O UNK 0 -11.640 5.258 -0.689 0.00 0.00 O+0 HETATM 29 C UNK 0 -9.716 1.178 -0.322 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.951 1.455 1.176 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.535 0.545 -0.423 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.069 0.676 -0.237 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.094 0.774 0.918 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.571 0.069 -1.355 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.543 -3.320 -0.660 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.100 -4.272 0.192 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.411 -4.242 0.597 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.368 -5.343 0.716 0.00 0.00 C+0 HETATM 39 C UNK 0 0.940 -5.499 0.407 0.00 0.00 C+0 HETATM 40 C UNK 0 1.528 -4.561 -0.445 0.00 0.00 C+0 HETATM 41 O UNK 0 2.853 -4.786 -0.717 0.00 0.00 O+0 HETATM 42 C UNK 0 0.819 -3.502 -0.965 0.00 0.00 C+0 HETATM 43 C UNK 0 1.539 -2.505 -1.825 0.00 0.00 C+0 HETATM 44 O UNK 0 1.889 -1.450 -0.930 0.00 0.00 O+0 HETATM 45 C UNK 0 3.230 -1.285 -0.814 0.00 0.00 C+0 HETATM 46 C UNK 0 3.777 0.024 -1.423 0.00 0.00 C+0 HETATM 47 C UNK 0 5.264 -0.292 -1.615 0.00 0.00 C+0 HETATM 48 N UNK 0 5.917 0.671 -2.453 0.00 0.00 N+0 HETATM 49 C UNK 0 5.286 0.500 -3.790 0.00 0.00 C+0 HETATM 50 C UNK 0 5.524 2.006 -2.038 0.00 0.00 C+0 HETATM 51 C UNK 0 5.904 -0.611 -0.314 0.00 0.00 C+0 HETATM 52 O UNK 0 6.303 0.587 0.286 0.00 0.00 O+0 HETATM 53 C UNK 0 7.677 0.552 0.632 0.00 0.00 C+0 HETATM 54 C UNK 0 8.451 1.268 -0.496 0.00 0.00 C+0 HETATM 55 C UNK 0 9.845 1.457 0.127 0.00 0.00 C+0 HETATM 56 C UNK 0 9.544 2.609 1.125 0.00 0.00 C+0 HETATM 57 O UNK 0 10.753 3.011 1.620 0.00 0.00 O+0 HETATM 58 C UNK 0 11.259 4.145 1.048 0.00 0.00 C+0 HETATM 59 C UNK 0 11.443 5.338 1.926 0.00 0.00 C+0 HETATM 60 C UNK 0 12.877 5.856 1.856 0.00 0.00 C+0 HETATM 61 C UNK 0 13.865 4.718 2.018 0.00 0.00 C+0 HETATM 62 O UNK 0 15.120 5.198 1.705 0.00 0.00 O+0 HETATM 63 C UNK 0 13.425 3.529 1.224 0.00 0.00 C+0 HETATM 64 C UNK 0 13.059 2.385 2.135 0.00 0.00 C+0 HETATM 65 O UNK 0 12.439 3.906 0.337 0.00 0.00 O+0 HETATM 66 C UNK 0 8.497 2.196 2.078 0.00 0.00 C+0 HETATM 67 C UNK 0 7.331 3.162 2.118 0.00 0.00 C+0 HETATM 68 O UNK 0 7.976 0.940 1.871 0.00 0.00 O+0 HETATM 69 C UNK 0 5.017 -1.450 0.545 0.00 0.00 C+0 HETATM 70 C UNK 0 5.527 -1.527 1.983 0.00 0.00 C+0 HETATM 71 O UNK 0 3.680 -1.221 0.502 0.00 0.00 O+0 HETATM 72 C UNK 0 1.693 -6.630 0.967 0.00 0.00 C+0 HETATM 73 O UNK 0 2.894 -6.727 0.648 0.00 0.00 O+0 HETATM 74 C UNK 0 1.072 -7.600 1.857 0.00 0.00 C+0 HETATM 75 C UNK 0 1.744 -8.671 2.397 0.00 0.00 C+0 HETATM 76 O UNK 0 3.066 -8.890 2.123 0.00 0.00 O+0 HETATM 77 C UNK 0 1.122 -9.580 3.240 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.191 -9.435 3.562 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.910 -8.354 3.031 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.214 -8.284 3.403 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.283 -7.454 2.192 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.996 -6.317 1.613 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.207 -6.173 1.903 0.00 0.00 O+0 HETATM 84 H UNK 0 0.473 -4.523 -4.906 0.00 0.00 H+0 HETATM 85 H UNK 0 0.611 -2.906 -5.634 0.00 0.00 H+0 HETATM 86 H UNK 0 1.834 -3.344 -4.445 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.012 -2.388 -4.153 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.563 -3.739 -3.083 0.00 0.00 H+0 HETATM 89 H UNK 0 0.563 -0.085 -3.578 0.00 0.00 H+0 HETATM 90 H UNK 0 0.132 -0.714 -1.037 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.986 -0.464 -2.456 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.863 -2.617 -2.178 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.156 -1.627 -2.327 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.820 -2.983 -1.125 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.425 -1.442 -1.736 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.279 -1.463 1.044 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.445 -4.017 0.458 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.826 -3.318 1.974 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.463 -3.981 1.997 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.166 -1.779 -0.873 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.359 -3.426 -0.271 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.317 -2.164 0.509 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.624 0.508 1.204 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.161 1.403 0.726 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.988 3.366 -0.352 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.510 2.497 -1.813 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.602 4.084 -1.781 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.552 2.596 -2.733 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.593 2.356 -1.848 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.018 3.421 -1.589 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.167 3.359 1.378 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.036 2.435 0.136 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.832 3.850 0.717 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.678 5.111 1.326 0.00 0.00 H+0 HETATM 115 H UNK 0 -14.829 5.907 -0.596 0.00 0.00 H+0 HETATM 116 H UNK 0 -15.173 3.740 -1.467 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.793 6.101 -2.216 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.092 8.075 -1.060 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.853 7.468 0.050 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.548 7.174 0.445 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.527 0.473 -0.610 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.912 2.542 1.396 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.178 0.984 1.801 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.913 1.074 1.519 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.286 1.730 -0.530 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.697 1.219 1.764 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.726 -0.177 1.285 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.307 1.501 0.654 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.084 -3.592 0.375 0.00 0.00 H+0 HETATM 130 H UNK 0 3.479 -4.313 -1.278 0.00 0.00 H+0 HETATM 131 H UNK 0 2.460 -2.890 -2.224 0.00 0.00 H+0 HETATM 132 H UNK 0 3.761 -2.068 -1.427 0.00 0.00 H+0 HETATM 133 H UNK 0 3.246 0.234 -2.334 0.00 0.00 H+0 HETATM 134 H UNK 0 3.631 0.860 -0.693 0.00 0.00 H+0 HETATM 135 H UNK 0 5.205 -1.270 -2.241 0.00 0.00 H+0 HETATM 136 H UNK 0 4.352 1.054 -3.873 0.00 0.00 H+0 HETATM 137 H UNK 0 5.137 -0.567 -4.002 0.00 0.00 H+0 HETATM 138 H UNK 0 6.002 0.955 -4.502 0.00 0.00 H+0 HETATM 139 H UNK 0 5.222 2.094 -0.993 0.00 0.00 H+0 HETATM 140 H UNK 0 6.367 2.721 -2.294 0.00 0.00 H+0 HETATM 141 H UNK 0 4.706 2.351 -2.733 0.00 0.00 H+0 HETATM 142 H UNK 0 6.835 -1.265 -0.458 0.00 0.00 H+0 HETATM 143 H UNK 0 7.981 -0.511 0.462 0.00 0.00 H+0 HETATM 144 H UNK 0 8.476 0.613 -1.368 0.00 0.00 H+0 HETATM 145 H UNK 0 8.063 2.274 -0.684 0.00 0.00 H+0 HETATM 146 H UNK 0 10.591 1.797 -0.580 0.00 0.00 H+0 HETATM 147 H UNK 0 10.130 0.600 0.753 0.00 0.00 H+0 HETATM 148 H UNK 0 9.172 3.393 0.427 0.00 0.00 H+0 HETATM 149 H UNK 0 10.499 4.426 0.244 0.00 0.00 H+0 HETATM 150 H UNK 0 10.834 6.211 1.535 0.00 0.00 H+0 HETATM 151 H UNK 0 11.163 5.242 2.968 0.00 0.00 H+0 HETATM 152 H UNK 0 13.111 6.623 2.588 0.00 0.00 H+0 HETATM 153 H UNK 0 12.973 6.289 0.842 0.00 0.00 H+0 HETATM 154 H UNK 0 13.907 4.410 3.104 0.00 0.00 H+0 HETATM 155 H UNK 0 15.063 5.642 0.814 0.00 0.00 H+0 HETATM 156 H UNK 0 14.354 3.213 0.635 0.00 0.00 H+0 HETATM 157 H UNK 0 12.530 1.588 1.609 0.00 0.00 H+0 HETATM 158 H UNK 0 14.031 1.955 2.529 0.00 0.00 H+0 HETATM 159 H UNK 0 12.551 2.754 3.049 0.00 0.00 H+0 HETATM 160 H UNK 0 8.933 2.200 3.100 0.00 0.00 H+0 HETATM 161 H UNK 0 7.183 3.694 1.143 0.00 0.00 H+0 HETATM 162 H UNK 0 7.516 3.942 2.880 0.00 0.00 H+0 HETATM 163 H UNK 0 6.370 2.638 2.307 0.00 0.00 H+0 HETATM 164 H UNK 0 5.145 -2.520 0.161 0.00 0.00 H+0 HETATM 165 H UNK 0 6.334 -2.267 2.008 0.00 0.00 H+0 HETATM 166 H UNK 0 4.670 -1.975 2.571 0.00 0.00 H+0 HETATM 167 H UNK 0 5.760 -0.539 2.400 0.00 0.00 H+0 HETATM 168 H UNK 0 3.724 -8.449 1.604 0.00 0.00 H+0 HETATM 169 H UNK 0 1.671 -10.425 3.653 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.705 -10.143 4.231 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.961 -7.696 3.229 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 5 43 CONECT 4 3 89 CONECT 5 3 6 90 91 CONECT 6 5 7 35 92 CONECT 7 6 8 CONECT 8 7 9 34 93 CONECT 9 8 10 94 95 CONECT 10 9 11 14 96 CONECT 11 10 12 13 CONECT 12 11 97 98 99 CONECT 13 11 100 101 102 CONECT 14 10 15 32 103 CONECT 15 14 16 CONECT 16 15 17 31 104 CONECT 17 16 18 105 106 CONECT 18 17 19 107 108 CONECT 19 18 20 29 109 CONECT 20 19 21 CONECT 21 20 22 28 110 CONECT 22 21 23 111 112 CONECT 23 22 24 113 114 CONECT 24 23 25 26 115 CONECT 25 24 116 CONECT 26 24 27 28 117 CONECT 27 26 118 119 120 CONECT 28 26 21 CONECT 29 19 30 31 121 CONECT 30 29 122 123 124 CONECT 31 29 16 CONECT 32 14 33 34 125 CONECT 33 32 126 127 128 CONECT 34 32 8 CONECT 35 6 36 42 CONECT 36 35 37 38 CONECT 37 36 129 CONECT 38 36 39 82 CONECT 39 38 40 72 CONECT 40 39 41 42 CONECT 41 40 130 CONECT 42 40 43 35 CONECT 43 42 44 3 131 CONECT 44 43 45 CONECT 45 44 46 71 132 CONECT 46 45 47 133 134 CONECT 47 46 48 51 135 CONECT 48 47 49 50 CONECT 49 48 136 137 138 CONECT 50 48 139 140 141 CONECT 51 47 52 69 142 CONECT 52 51 53 CONECT 53 52 54 68 143 CONECT 54 53 55 144 145 CONECT 55 54 56 146 147 CONECT 56 55 57 66 148 CONECT 57 56 58 CONECT 58 57 59 65 149 CONECT 59 58 60 150 151 CONECT 60 59 61 152 153 CONECT 61 60 62 63 154 CONECT 62 61 155 CONECT 63 61 64 65 156 CONECT 64 63 157 158 159 CONECT 65 63 58 CONECT 66 56 67 68 160 CONECT 67 66 161 162 163 CONECT 68 66 53 CONECT 69 51 70 71 164 CONECT 70 69 165 166 167 CONECT 71 69 45 CONECT 72 39 73 74 CONECT 73 72 CONECT 74 72 75 81 CONECT 75 74 76 77 CONECT 76 75 168 CONECT 77 75 78 169 CONECT 78 77 79 170 CONECT 79 78 80 81 CONECT 80 79 171 CONECT 81 79 82 74 CONECT 82 81 83 38 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 21 CONECT 111 22 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 27 CONECT 120 27 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 30 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 33 CONECT 129 37 CONECT 130 41 CONECT 131 43 CONECT 132 45 CONECT 133 46 CONECT 134 46 CONECT 135 47 CONECT 136 49 CONECT 137 49 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 58 CONECT 150 59 CONECT 151 59 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 62 CONECT 156 63 CONECT 157 64 CONECT 158 64 CONECT 159 64 CONECT 160 66 CONECT 161 67 CONECT 162 67 CONECT 163 67 CONECT 164 69 CONECT 165 70 CONECT 166 70 CONECT 167 70 CONECT 168 76 CONECT 169 77 CONECT 170 78 CONECT 171 80 MASTER 0 0 0 0 0 0 0 0 171 0 360 0 END SMILES for NP0008532 (Obelmycin B)[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0008532 (Obelmycin B)InChI=1S/C60H88N2O21/c1-12-60(71)25-40(80-45-23-32(61(8)9)57(30(6)76-45)81-43-21-17-38(28(4)74-43)78-41-19-15-34(63)26(2)72-41)49-52(56(70)51-50(55(49)69)53(67)47-36(65)13-14-37(66)48(47)54(51)68)59(60)83-46-24-33(62(10)11)58(31(7)77-46)82-44-22-18-39(29(5)75-44)79-42-20-16-35(64)27(3)73-42/h13-14,26-35,38-46,57-59,63-66,69-71H,12,15-25H2,1-11H3/t26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38+,39+,40+,41+,42+,43+,44+,45+,46+,57-,58+,59+,60-/m1/s1 3D Structure for NP0008532 (Obelmycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88N2O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1173.3570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1172.58796 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7S,8R,10S)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2R,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6S)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7S,8R,10S)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2R,4S,5S,6R)-4-(dimethylamino)-5-{[(2S,5S,6S)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@@H]1O[C@H]1C[C@H]([C@@H](O[C@H]2CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H88N2O21/c1-12-60(71)25-40(80-45-23-32(61(8)9)57(30(6)76-45)81-43-21-17-38(28(4)74-43)78-41-19-15-34(63)26(2)72-41)49-52(56(70)51-50(55(49)69)53(67)47-36(65)13-14-37(66)48(47)54(51)68)59(60)83-46-24-33(62(10)11)58(31(7)77-46)82-44-22-18-39(29(5)75-44)79-42-20-16-35(64)27(3)73-42/h13-14,26-35,38-46,57-59,63-66,69-71H,12,15-25H2,1-11H3/t26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38+,39+,40+,41+,42+,43+,44+,45+,46+,57-,58+,59+,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QGMYQBMNNRNDNB-LOZFVSBLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021285 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017176 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443210 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
