Showing NP-Card for Novonestmycin B (NP0013264)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:40:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Novonestmycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Novonestmycin B is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013264 (Novonestmycin B)
Mrv1652307042106563D
204209 0 0 0 0 999 V2000
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90200 1 0 0 0 0
91201 1 1 0 0 0
92202 1 0 0 0 0
93203 1 6 0 0 0
94204 1 0 0 0 0
M END
3D MOL for NP0013264 (Novonestmycin B)
RDKit 3D
204209 0 0 0 0 0 0 0 0999 V2000
6.6294 -3.4991 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 -2.8758 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9118 -1.4469 -0.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8274 -0.5846 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 0.4164 -0.6074 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0229 0.0978 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7766 1.2936 -0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1260 1.2417 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7348 2.3126 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9560 3.2945 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1088 2.4048 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5577 3.6104 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8448 3.7442 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7417 2.7094 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0460 2.8755 -3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3415 1.4909 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 0.5368 -1.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1636 -0.7283 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1893 -1.7985 -2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4831 -1.6479 -3.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5860 -1.0897 -2.4976 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9211 0.2366 -2.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4056 -1.2027 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2394 -0.1279 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1335 -1.1155 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0518 1.4106 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5962 1.2810 1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1696 2.3863 1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2229 1.9823 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0764 1.2224 1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6909 0.0318 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4095 1.4613 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 -1.0952 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4907 0.4713 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -1.1517 0.9829 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0804 -2.4368 1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 -1.0879 0.8548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7784 -2.2740 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 -0.2710 1.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0927 -0.8766 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 0.1798 1.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3034 1.2310 3.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 -0.7696 2.2329 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7354 -1.9537 1.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 -3.1936 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 -4.1027 2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -3.6949 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 -3.1877 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 -3.0768 1.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9301 -3.5107 2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 -3.9327 0.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6495 -3.5238 -0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6472 -3.8634 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8041 -4.5433 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4022 -5.4531 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8209 -3.5512 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9059 -3.5602 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1685 -3.7079 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8346 -2.3499 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1017 -2.3749 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3324 -1.0734 -0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4915 -1.3269 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6836 0.0145 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0206 -0.1634 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5294 1.3588 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6413 1.5259 -1.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2381 2.5261 0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1673 3.5524 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9659 3.0010 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 4.2800 0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4705 4.8106 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6914 3.7271 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0544 4.2366 -1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3610 3.8050 -3.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7277 4.2977 -4.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2642 2.9073 -3.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 2.9809 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6786 1.5005 -0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3596 0.7410 1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8223 1.1617 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 0.1913 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 0.3248 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 1.4478 -1.1248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0115 2.6998 -1.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 1.4478 0.3255 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0159 2.1653 0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 0.7973 0.7016 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0753 -0.0119 1.9615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5837 0.7838 3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8310 4.2839 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9589 3.4848 2.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6127 3.1271 3.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1545 2.2044 1.8884 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2642 1.4932 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -4.0872 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7227 -2.9131 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 -4.3371 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 -2.9996 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -3.4444 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -1.2245 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 0.9266 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2997 -0.2647 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2122 -0.7323 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2707 2.2199 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8486 4.4164 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1743 4.6863 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3632 3.7389 -3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1720 -0.8931 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2285 -2.7696 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2879 -1.7821 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2668 -0.8684 -4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7534 -2.5640 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5167 -1.6764 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8704 0.3859 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8356 -2.1823 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8941 -0.1232 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3194 -0.3532 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0032 0.8862 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7395 0.4700 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0861 0.3600 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7099 2.8597 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0482 1.5286 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9425 1.1826 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8483 2.1394 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8159 -0.5329 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 -0.6090 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4748 0.3475 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -1.4580 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 1.0249 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 0.5640 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 0.7722 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -0.4252 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 -2.4070 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -0.3134 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.0886 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -2.7591 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -3.1125 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 0.6704 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 -0.2230 3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 0.7818 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 2.1692 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 0.7668 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 1.4681 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -0.8138 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6666 -4.5498 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 -2.8421 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 -2.0463 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 -2.8494 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 -3.6017 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 -4.5666 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 -4.9887 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 -4.1540 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 -2.8277 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4483 -4.4190 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 -5.1791 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 -6.0569 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4450 -2.5283 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8203 -2.5177 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9066 -3.9212 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0847 -4.1228 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9466 -3.9450 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7806 -4.4932 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1484 -1.5236 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1763 -2.0906 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9965 -3.2325 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9598 -2.6389 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4525 -0.8522 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2595 -2.1841 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4513 -1.4306 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5694 -0.4370 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0769 -0.0682 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5594 0.3204 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0567 3.8392 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6414 4.9139 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9606 5.2981 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7415 5.5799 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4095 2.9681 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2338 3.4900 -4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0991 5.1726 -4.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5917 4.6350 -4.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 3.1003 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7169 3.3684 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7565 1.2318 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6236 1.2759 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2760 2.1046 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4616 0.7715 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1423 -0.8284 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 0.3299 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 0.4745 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -0.6095 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 1.2838 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 3.3133 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 1.6181 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 0.2188 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7334 0.8200 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3023 1.8432 3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8515 4.0458 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0302 5.3583 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8924 4.1107 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2710 3.9197 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2175 1.5992 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8644 2.1545 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 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
21 23 1 0
23 24 1 0
23 25 1 0
16 26 2 0
7 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
3 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 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
65 66 2 0
65 67 1 0
67 68 1 1
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 2 0
72 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
70 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
32 5 1 0
88 43 1 0
26 11 1 0
93 67 1 0
25 18 1 0
87 85 1 0
1 95 1 0
1 96 1 0
1 97 1 0
2 98 1 0
2 99 1 0
3100 1 6
5101 1 6
6102 1 0
6103 1 0
7104 1 6
12105 1 0
13106 1 0
15107 1 0
18108 1 1
19109 1 0
19110 1 0
20111 1 0
20112 1 0
21113 1 6
22114 1 0
23115 1 1
24116 1 0
24117 1 0
24118 1 0
26119 1 0
27120 1 1
29121 1 0
29122 1 0
29123 1 0
30124 1 1
31125 1 0
31126 1 0
31127 1 0
33128 1 6
34129 1 0
34130 1 0
34131 1 0
35132 1 1
36133 1 0
37134 1 6
38135 1 0
38136 1 0
38137 1 0
39138 1 1
40139 1 0
41140 1 6
42141 1 0
42142 1 0
42143 1 0
43144 1 1
47145 1 0
48146 1 0
49147 1 1
50148 1 0
50149 1 0
50150 1 0
51151 1 6
52152 1 0
53153 1 0
53154 1 0
54155 1 1
55156 1 0
56157 1 1
57158 1 0
57159 1 0
57160 1 0
58161 1 0
58162 1 0
59163 1 0
59164 1 0
60165 1 0
60166 1 0
61167 1 6
62168 1 0
62169 1 0
62170 1 0
63171 1 1
64172 1 0
68173 1 0
70174 1 6
71175 1 0
71176 1 0
72177 1 6
75178 1 0
75179 1 0
75180 1 0
77181 1 0
77182 1 0
78183 1 6
79184 1 0
80185 1 0
80186 1 0
81187 1 0
81188 1 0
82189 1 0
82190 1 0
83191 1 6
84192 1 0
85193 1 1
87194 1 6
88195 1 6
89196 1 0
89197 1 0
89198 1 0
90199 1 0
90200 1 0
91201 1 1
92202 1 0
93203 1 6
94204 1 0
M END
3D SDF for NP0013264 (Novonestmycin B)
Mrv1652307042106563D
204209 0 0 0 0 999 V2000
6.6294 -3.4991 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 -2.8758 -0.5824 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9118 -1.4469 -0.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8274 -0.5846 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 0.4164 -0.6074 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0229 0.0978 -0.6414 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7766 1.2936 -0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1260 1.2417 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7348 2.3126 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9560 3.2945 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1088 2.4048 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5577 3.6104 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8448 3.7442 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7417 2.7094 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0460 2.8755 -3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3415 1.4909 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 0.5368 -1.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1636 -0.7283 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1893 -1.7985 -2.5566 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4831 -1.6479 -3.3285 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5860 -1.0897 -2.4976 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9211 0.2366 -2.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4056 -1.2027 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2394 -0.1279 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1335 -1.1155 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0518 1.4106 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5962 1.2810 1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1696 2.3863 1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2229 1.9823 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0764 1.2224 1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6909 0.0318 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4095 1.4613 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 -1.0952 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4907 0.4713 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -1.1517 0.9829 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3703 -1.0879 0.8548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7784 -2.2740 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 -0.2710 1.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0927 -0.8766 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 0.1798 1.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3034 1.2310 3.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9659 3.0010 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 4.2800 0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4705 4.8106 0.0683 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.3596 0.7410 1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8223 1.1617 -1.1764 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7343 0.1913 -0.7626 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4689 0.3248 -1.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5741 1.4478 -1.1248 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0115 2.6998 -1.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 1.4478 0.3255 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0159 2.1653 0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 0.7973 0.7016 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0753 -0.0119 1.9615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5837 0.7838 3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8310 4.2839 2.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9589 3.4848 2.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.1545 2.2044 1.8884 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2642 1.4932 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -4.0872 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7227 -2.9131 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 -4.3371 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 -2.9996 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -3.4444 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -1.2245 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 0.9266 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2997 -0.2647 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2122 -0.7323 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2707 2.2199 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8486 4.4164 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1743 4.6863 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3632 3.7389 -3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1720 -0.8931 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2285 -2.7696 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2879 -1.7821 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2668 -0.8684 -4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7534 -2.5640 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5167 -1.6764 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8704 0.3859 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8356 -2.1823 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8941 -0.1232 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3194 -0.3532 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0032 0.8862 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7395 0.4700 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0861 0.3600 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7099 2.8597 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0482 1.5286 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9425 1.1826 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8483 2.1394 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8159 -0.5329 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 -0.6090 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4748 0.3475 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -1.4580 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 1.0249 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 0.5640 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 0.7722 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -0.4252 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 -2.4070 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2531 -0.3134 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.0886 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -2.7591 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -3.1125 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 0.6704 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 -0.2230 3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 0.7818 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 2.1692 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 0.7668 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 1.4681 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -0.8138 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4483 -4.4190 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 -5.1791 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1763 -2.0906 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9965 -3.2325 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9598 -2.6389 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4525 -0.8522 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2595 -2.1841 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0474 3.1003 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7169 3.3684 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2710 3.9197 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2175 1.5992 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8644 2.1545 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
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20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
16 26 2 0 0 0 0
7 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
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30 32 1 0 0 0 0
3 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
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39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
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45 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 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
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 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
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
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70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
72 77 1 0 0 0 0
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78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
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87 88 1 0 0 0 0
88 89 1 0 0 0 0
70 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
32 5 1 0 0 0 0
88 43 1 0 0 0 0
26 11 1 0 0 0 0
93 67 1 0 0 0 0
25 18 1 0 0 0 0
87 85 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
2 98 1 0 0 0 0
2 99 1 0 0 0 0
3100 1 6 0 0 0
5101 1 6 0 0 0
6102 1 0 0 0 0
6103 1 0 0 0 0
7104 1 6 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
15107 1 0 0 0 0
18108 1 1 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
21113 1 6 0 0 0
22114 1 0 0 0 0
23115 1 1 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
24118 1 0 0 0 0
26119 1 0 0 0 0
27120 1 1 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 1 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
33128 1 6 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 1 0 0 0
36133 1 0 0 0 0
37134 1 6 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
39138 1 1 0 0 0
40139 1 0 0 0 0
41140 1 6 0 0 0
42141 1 0 0 0 0
42142 1 0 0 0 0
42143 1 0 0 0 0
43144 1 1 0 0 0
47145 1 0 0 0 0
48146 1 0 0 0 0
49147 1 1 0 0 0
50148 1 0 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
51151 1 6 0 0 0
52152 1 0 0 0 0
53153 1 0 0 0 0
53154 1 0 0 0 0
54155 1 1 0 0 0
55156 1 0 0 0 0
56157 1 1 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
57160 1 0 0 0 0
58161 1 0 0 0 0
58162 1 0 0 0 0
59163 1 0 0 0 0
59164 1 0 0 0 0
60165 1 0 0 0 0
60166 1 0 0 0 0
61167 1 6 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
62170 1 0 0 0 0
63171 1 1 0 0 0
64172 1 0 0 0 0
68173 1 0 0 0 0
70174 1 6 0 0 0
71175 1 0 0 0 0
71176 1 0 0 0 0
72177 1 6 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
75180 1 0 0 0 0
77181 1 0 0 0 0
77182 1 0 0 0 0
78183 1 6 0 0 0
79184 1 0 0 0 0
80185 1 0 0 0 0
80186 1 0 0 0 0
81187 1 0 0 0 0
81188 1 0 0 0 0
82189 1 0 0 0 0
82190 1 0 0 0 0
83191 1 6 0 0 0
84192 1 0 0 0 0
85193 1 1 0 0 0
87194 1 6 0 0 0
88195 1 6 0 0 0
89196 1 0 0 0 0
89197 1 0 0 0 0
89198 1 0 0 0 0
90199 1 0 0 0 0
90200 1 0 0 0 0
91201 1 1 0 0 0
92202 1 0 0 0 0
93203 1 6 0 0 0
94204 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013264
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])[C@]2([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H110O26/c1-13-52(89-57-31-54(63(85-12)40(10)87-57)91-67(83)42-21-22-47(72)53(26-42)90-56-25-23-46(71)39(9)86-56)35(5)59(79)36(6)60(80)37(7)61-38(8)62-64(93-62)48(73)19-15-18-43(70)27-44(88-41(11)69)28-45-29-51(76)65(81)68(84,94-45)66(82)58(78)34(4)17-14-16-32(2)49(74)30-50(75)33(3)20-24-55(77)92-61/h20-22,24,26,32-40,43-46,48-52,54,56-65,70-76,78-81,84H,13-19,23,25,27-31H2,1-12H3/b24-20-/t32-,33-,34+,35-,36+,37-,38+,39+,40-,43+,44-,45+,46+,48+,49-,50+,51-,52-,54-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,68+/m0/s1
> <INCHI_KEY>
QFZRTFAFKCBFDL-JOSOMTCJSA-N
> <FORMULA>
C68H110O26
> <MOLECULAR_WEIGHT>
1343.602
> <EXACT_MASS>
1342.728533662
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
204
> <JCHEM_AVERAGE_POLARIZABILITY>
145.39082119479986
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,14S,17Z,19S,20R,22S,23S,27R,28S,30R,31R,32S)-3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-3-methoxy-2-methyloxan-4-yl 4-hydroxy-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}benzoate
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
4.54217994933333
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.411810201591296
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.710620604929554
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9964391503066867
> <JCHEM_POLAR_SURFACE_AREA>
406.64000000000004
> <JCHEM_REFRACTIVITY>
336.86980000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.64e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,14S,17Z,19S,20R,22S,23S,27R,28S,30R,31R,32S)-3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-3-methoxy-2-methyloxan-4-yl 4-hydroxy-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013264 (Novonestmycin B)
RDKit 3D
204209 0 0 0 0 0 0 0 0999 V2000
6.6294 -3.4991 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 -2.8758 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9118 -1.4469 -0.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8274 -0.5846 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 0.4164 -0.6074 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0229 0.0978 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7766 1.2936 -0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1260 1.2417 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7348 2.3126 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9560 3.2945 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1088 2.4048 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5577 3.6104 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8448 3.7442 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7417 2.7094 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0460 2.8755 -3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3415 1.4909 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 0.5368 -1.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.2229 1.9823 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0764 1.2224 1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4674 -1.0952 -0.3859 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0927 -0.8766 3.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 0.1798 1.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3034 1.2310 3.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2642 1.4932 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -4.0872 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7227 -2.9131 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8995 -1.2245 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 0.9266 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2122 -0.7323 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2707 2.2199 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8486 4.4164 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1743 4.6863 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3632 3.7389 -3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1720 -0.8931 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.7534 -2.5640 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.8941 -0.1232 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.0032 0.8862 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7395 0.4700 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0861 0.3600 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7099 2.8597 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0482 1.5286 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9425 1.1826 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8483 2.1394 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8159 -0.5329 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 -0.6090 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4748 0.3475 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -1.4580 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 1.0249 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 0.5640 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 0.7722 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -0.4252 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2531 -0.3134 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3691 1.4681 3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
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94204 1 0
M END
PDB for NP0013264 (Novonestmycin B)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 6.629 -3.499 0.690 0.00 0.00 C+0 HETATM 2 C UNK 0 6.293 -2.876 -0.582 0.00 0.00 C+0 HETATM 3 C UNK 0 5.912 -1.447 -0.670 0.00 0.00 C+0 HETATM 4 O UNK 0 6.827 -0.585 -0.230 0.00 0.00 O+0 HETATM 5 C UNK 0 7.484 0.416 -0.607 0.00 0.00 C+0 HETATM 6 C UNK 0 9.023 0.098 -0.641 0.00 0.00 C+0 HETATM 7 C UNK 0 9.777 1.294 -0.175 0.00 0.00 C+0 HETATM 8 O UNK 0 11.126 1.242 -0.537 0.00 0.00 O+0 HETATM 9 C UNK 0 11.735 2.313 -1.195 0.00 0.00 C+0 HETATM 10 O UNK 0 10.956 3.295 -1.409 0.00 0.00 O+0 HETATM 11 C UNK 0 13.109 2.405 -1.634 0.00 0.00 C+0 HETATM 12 C UNK 0 13.558 3.610 -2.216 0.00 0.00 C+0 HETATM 13 C UNK 0 14.845 3.744 -2.667 0.00 0.00 C+0 HETATM 14 C UNK 0 15.742 2.709 -2.570 0.00 0.00 C+0 HETATM 15 O UNK 0 17.046 2.876 -3.036 0.00 0.00 O+0 HETATM 16 C UNK 0 15.341 1.491 -2.000 0.00 0.00 C+0 HETATM 17 O UNK 0 16.312 0.537 -1.958 0.00 0.00 O+0 HETATM 18 C UNK 0 16.164 -0.728 -1.458 0.00 0.00 C+0 HETATM 19 C UNK 0 16.189 -1.799 -2.557 0.00 0.00 C+0 HETATM 20 C UNK 0 17.483 -1.648 -3.329 0.00 0.00 C+0 HETATM 21 C UNK 0 18.586 -1.090 -2.498 0.00 0.00 C+0 HETATM 22 O UNK 0 18.921 0.237 -2.867 0.00 0.00 O+0 HETATM 23 C UNK 0 18.406 -1.203 -1.015 0.00 0.00 C+0 HETATM 24 C UNK 0 19.239 -0.128 -0.292 0.00 0.00 C+0 HETATM 25 O UNK 0 17.134 -1.115 -0.542 0.00 0.00 O+0 HETATM 26 C UNK 0 14.052 1.411 -1.567 0.00 0.00 C+0 HETATM 27 C UNK 0 9.596 1.281 1.368 0.00 0.00 C+0 HETATM 28 O UNK 0 10.170 2.386 1.927 0.00 0.00 O+0 HETATM 29 C UNK 0 11.223 1.982 2.751 0.00 0.00 C+0 HETATM 30 C UNK 0 8.076 1.222 1.518 0.00 0.00 C+0 HETATM 31 C UNK 0 7.691 0.032 2.311 0.00 0.00 C+0 HETATM 32 O UNK 0 7.410 1.461 0.349 0.00 0.00 O+0 HETATM 33 C UNK 0 4.467 -1.095 -0.386 0.00 0.00 C+0 HETATM 34 C UNK 0 4.491 0.471 -0.717 0.00 0.00 C+0 HETATM 35 C UNK 0 3.933 -1.152 0.983 0.00 0.00 C+0 HETATM 36 O UNK 0 4.080 -2.437 1.530 0.00 0.00 O+0 HETATM 37 C UNK 0 2.370 -1.088 0.855 0.00 0.00 C+0 HETATM 38 C UNK 0 1.778 -2.274 0.240 0.00 0.00 C+0 HETATM 39 C UNK 0 1.774 -0.271 1.917 0.00 0.00 C+0 HETATM 40 O UNK 0 2.093 -0.877 3.146 0.00 0.00 O+0 HETATM 41 C UNK 0 0.383 0.180 1.803 0.00 0.00 C+0 HETATM 42 C UNK 0 0.303 1.231 3.019 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.747 -0.770 2.233 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.735 -1.954 1.631 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.181 -3.194 1.451 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.856 -4.103 2.323 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.999 -3.695 0.378 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.177 -3.188 0.068 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.279 -3.077 1.060 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.930 -3.511 2.435 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.386 -3.933 0.455 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.649 -3.524 -0.849 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.647 -3.863 1.235 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.804 -4.543 0.582 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.402 -5.453 -0.403 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.821 -3.551 0.033 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.906 -3.560 -1.458 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.168 -3.708 0.705 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.835 -2.350 0.694 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.102 -2.375 -0.128 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.332 -1.073 -0.868 0.00 0.00 C+0 HETATM 62 C UNK 0 -13.492 -1.327 -1.838 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.684 0.015 0.120 0.00 0.00 C+0 HETATM 64 O UNK 0 -14.021 -0.163 0.458 0.00 0.00 O+0 HETATM 65 C UNK 0 -12.529 1.359 -0.443 0.00 0.00 C+0 HETATM 66 O UNK 0 -12.641 1.526 -1.640 0.00 0.00 O+0 HETATM 67 C UNK 0 -12.238 2.526 0.415 0.00 0.00 C+0 HETATM 68 O UNK 0 -13.167 3.552 0.182 0.00 0.00 O+0 HETATM 69 O UNK 0 -10.966 3.001 0.066 0.00 0.00 O+0 HETATM 70 C UNK 0 -10.772 4.280 0.602 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.470 4.811 0.068 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.691 3.727 -0.577 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.054 4.237 -1.759 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.361 3.805 -3.021 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.728 4.298 -4.273 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.264 2.907 -3.109 0.00 0.00 O+0 HETATM 77 C UNK 0 -7.729 2.981 0.295 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.679 1.500 -0.002 0.00 0.00 C+0 HETATM 79 O UNK 0 -7.360 0.741 1.119 0.00 0.00 O+0 HETATM 80 C UNK 0 -6.822 1.162 -1.176 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.734 0.191 -0.763 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.469 0.325 -1.521 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.574 1.448 -1.125 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.011 2.700 -1.565 0.00 0.00 O+0 HETATM 85 C UNK 0 -3.170 1.448 0.326 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.016 2.165 0.676 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.988 0.797 0.702 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.075 -0.012 1.962 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.584 0.784 3.098 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.831 4.284 2.091 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.959 3.485 2.642 0.00 0.00 C+0 HETATM 92 O UNK 0 -11.613 3.127 3.951 0.00 0.00 O+0 HETATM 93 C UNK 0 -12.155 2.204 1.888 0.00 0.00 C+0 HETATM 94 O UNK 0 -13.264 1.493 2.344 0.00 0.00 O+0 HETATM 95 H UNK 0 7.611 -4.087 0.640 0.00 0.00 H+0 HETATM 96 H UNK 0 6.723 -2.913 1.593 0.00 0.00 H+0 HETATM 97 H UNK 0 5.905 -4.337 0.901 0.00 0.00 H+0 HETATM 98 H UNK 0 7.201 -3.000 -1.258 0.00 0.00 H+0 HETATM 99 H UNK 0 5.515 -3.444 -1.186 0.00 0.00 H+0 HETATM 100 H UNK 0 5.899 -1.224 -1.795 0.00 0.00 H+0 HETATM 101 H UNK 0 7.388 0.927 -1.595 0.00 0.00 H+0 HETATM 102 H UNK 0 9.300 -0.265 -1.626 0.00 0.00 H+0 HETATM 103 H UNK 0 9.212 -0.732 0.087 0.00 0.00 H+0 HETATM 104 H UNK 0 9.271 2.220 -0.552 0.00 0.00 H+0 HETATM 105 H UNK 0 12.849 4.416 -2.280 0.00 0.00 H+0 HETATM 106 H UNK 0 15.174 4.686 -3.107 0.00 0.00 H+0 HETATM 107 H UNK 0 17.363 3.739 -3.451 0.00 0.00 H+0 HETATM 108 H UNK 0 15.172 -0.893 -0.958 0.00 0.00 H+0 HETATM 109 H UNK 0 16.229 -2.770 -2.030 0.00 0.00 H+0 HETATM 110 H UNK 0 15.288 -1.782 -3.175 0.00 0.00 H+0 HETATM 111 H UNK 0 17.267 -0.868 -4.119 0.00 0.00 H+0 HETATM 112 H UNK 0 17.753 -2.564 -3.890 0.00 0.00 H+0 HETATM 113 H UNK 0 19.517 -1.676 -2.747 0.00 0.00 H+0 HETATM 114 H UNK 0 19.870 0.386 -2.646 0.00 0.00 H+0 HETATM 115 H UNK 0 18.836 -2.182 -0.644 0.00 0.00 H+0 HETATM 116 H UNK 0 18.894 -0.123 0.757 0.00 0.00 H+0 HETATM 117 H UNK 0 20.319 -0.353 -0.330 0.00 0.00 H+0 HETATM 118 H UNK 0 19.003 0.886 -0.706 0.00 0.00 H+0 HETATM 119 H UNK 0 13.739 0.470 -1.123 0.00 0.00 H+0 HETATM 120 H UNK 0 10.086 0.360 1.708 0.00 0.00 H+0 HETATM 121 H UNK 0 11.710 2.860 3.225 0.00 0.00 H+0 HETATM 122 H UNK 0 12.048 1.529 2.123 0.00 0.00 H+0 HETATM 123 H UNK 0 10.943 1.183 3.458 0.00 0.00 H+0 HETATM 124 H UNK 0 7.848 2.139 2.161 0.00 0.00 H+0 HETATM 125 H UNK 0 6.816 -0.533 2.011 0.00 0.00 H+0 HETATM 126 H UNK 0 8.607 -0.609 2.441 0.00 0.00 H+0 HETATM 127 H UNK 0 7.475 0.348 3.382 0.00 0.00 H+0 HETATM 128 H UNK 0 3.742 -1.458 -1.093 0.00 0.00 H+0 HETATM 129 H UNK 0 4.739 1.025 0.167 0.00 0.00 H+0 HETATM 130 H UNK 0 5.128 0.564 -1.607 0.00 0.00 H+0 HETATM 131 H UNK 0 3.484 0.772 -1.065 0.00 0.00 H+0 HETATM 132 H UNK 0 4.224 -0.425 1.713 0.00 0.00 H+0 HETATM 133 H UNK 0 4.164 -2.407 2.506 0.00 0.00 H+0 HETATM 134 H UNK 0 2.253 -0.313 -0.072 0.00 0.00 H+0 HETATM 135 H UNK 0 0.929 -2.089 -0.449 0.00 0.00 H+0 HETATM 136 H UNK 0 2.549 -2.759 -0.446 0.00 0.00 H+0 HETATM 137 H UNK 0 1.588 -3.112 0.962 0.00 0.00 H+0 HETATM 138 H UNK 0 2.461 0.670 1.958 0.00 0.00 H+0 HETATM 139 H UNK 0 2.373 -0.223 3.800 0.00 0.00 H+0 HETATM 140 H UNK 0 0.180 0.782 0.946 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.091 2.169 2.644 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.144 0.767 3.886 0.00 0.00 H+0 HETATM 143 H UNK 0 1.369 1.468 3.314 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.705 -0.814 3.329 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.667 -4.550 -0.260 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.357 -2.842 -0.963 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.678 -2.046 0.989 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.229 -2.849 2.960 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.805 -3.602 3.112 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.534 -4.567 2.359 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.051 -4.989 0.405 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.274 -4.154 -1.520 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.904 -2.828 1.585 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.448 -4.419 2.201 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.372 -5.179 1.324 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.194 -6.057 -0.557 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.445 -2.528 0.333 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.820 -2.518 -1.887 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.907 -3.921 -1.773 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.085 -4.123 -1.939 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.947 -3.945 1.778 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.781 -4.493 0.243 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.148 -1.524 0.428 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.176 -2.091 1.741 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.996 -3.232 -0.853 0.00 0.00 H+0 HETATM 166 H UNK 0 -12.960 -2.639 0.517 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.453 -0.852 -1.475 0.00 0.00 H+0 HETATM 168 H UNK 0 -13.259 -2.184 -2.481 0.00 0.00 H+0 HETATM 169 H UNK 0 -14.451 -1.431 -1.298 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.569 -0.437 -2.502 0.00 0.00 H+0 HETATM 171 H UNK 0 -12.077 -0.068 1.054 0.00 0.00 H+0 HETATM 172 H UNK 0 -14.559 0.320 -0.228 0.00 0.00 H+0 HETATM 173 H UNK 0 -13.057 3.839 -0.766 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.641 4.914 0.240 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.961 5.298 0.924 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.742 5.580 -0.717 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.409 2.968 -0.967 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.234 3.490 -4.855 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.099 5.173 -4.118 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.592 4.635 -4.923 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.047 3.100 1.351 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.717 3.368 0.194 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.757 1.232 -0.234 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.624 1.276 1.904 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.276 2.105 -1.463 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.462 0.772 -1.987 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.142 -0.828 -0.891 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.593 0.330 0.346 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.732 0.475 -2.601 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.874 -0.610 -1.493 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.614 1.284 -1.706 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.236 3.313 -1.499 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.007 1.618 1.028 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.428 0.219 -0.109 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.808 -0.866 1.831 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.733 0.820 3.082 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.374 0.238 4.057 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.302 1.843 3.141 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.851 4.046 2.564 0.00 0.00 H+0 HETATM 200 H UNK 0 -11.030 5.358 2.393 0.00 0.00 H+0 HETATM 201 H UNK 0 -12.892 4.111 2.656 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.271 3.920 4.410 0.00 0.00 H+0 HETATM 203 H UNK 0 -11.217 1.599 2.012 0.00 0.00 H+0 HETATM 204 H UNK 0 -13.864 2.155 2.769 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 98 99 CONECT 3 2 4 33 100 CONECT 4 3 5 CONECT 5 4 6 32 101 CONECT 6 5 7 102 103 CONECT 7 6 8 27 104 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 26 CONECT 12 11 13 105 CONECT 13 12 14 106 CONECT 14 13 15 16 CONECT 15 14 107 CONECT 16 14 17 26 CONECT 17 16 18 CONECT 18 17 19 25 108 CONECT 19 18 20 109 110 CONECT 20 19 21 111 112 CONECT 21 20 22 23 113 CONECT 22 21 114 CONECT 23 21 24 25 115 CONECT 24 23 116 117 118 CONECT 25 23 18 CONECT 26 16 11 119 CONECT 27 7 28 30 120 CONECT 28 27 29 CONECT 29 28 121 122 123 CONECT 30 27 31 32 124 CONECT 31 30 125 126 127 CONECT 32 30 5 CONECT 33 3 34 35 128 CONECT 34 33 129 130 131 CONECT 35 33 36 37 132 CONECT 36 35 133 CONECT 37 35 38 39 134 CONECT 38 37 135 136 137 CONECT 39 37 40 41 138 CONECT 40 39 139 CONECT 41 39 42 43 140 CONECT 42 41 141 142 143 CONECT 43 41 44 88 144 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 145 CONECT 48 47 49 146 CONECT 49 48 50 51 147 CONECT 50 49 148 149 150 CONECT 51 49 52 53 151 CONECT 52 51 152 CONECT 53 51 54 153 154 CONECT 54 53 55 56 155 CONECT 55 54 156 CONECT 56 54 57 58 157 CONECT 57 56 158 159 160 CONECT 58 56 59 161 162 CONECT 59 58 60 163 164 CONECT 60 59 61 165 166 CONECT 61 60 62 63 167 CONECT 62 61 168 169 170 CONECT 63 61 64 65 171 CONECT 64 63 172 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 69 93 CONECT 68 67 173 CONECT 69 67 70 CONECT 70 69 71 90 174 CONECT 71 70 72 175 176 CONECT 72 71 73 77 177 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 178 179 180 CONECT 76 74 CONECT 77 72 78 181 182 CONECT 78 77 79 80 183 CONECT 79 78 184 CONECT 80 78 81 185 186 CONECT 81 80 82 187 188 CONECT 82 81 83 189 190 CONECT 83 82 84 85 191 CONECT 84 83 192 CONECT 85 83 86 87 193 CONECT 86 85 87 CONECT 87 86 88 85 194 CONECT 88 87 89 43 195 CONECT 89 88 196 197 198 CONECT 90 70 91 199 200 CONECT 91 90 92 93 201 CONECT 92 91 202 CONECT 93 91 94 67 203 CONECT 94 93 204 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 2 CONECT 100 3 CONECT 101 5 CONECT 102 6 CONECT 103 6 CONECT 104 7 CONECT 105 12 CONECT 106 13 CONECT 107 15 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 24 CONECT 119 26 CONECT 120 27 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 31 CONECT 127 31 CONECT 128 33 CONECT 129 34 CONECT 130 34 CONECT 131 34 CONECT 132 35 CONECT 133 36 CONECT 134 37 CONECT 135 38 CONECT 136 38 CONECT 137 38 CONECT 138 39 CONECT 139 40 CONECT 140 41 CONECT 141 42 CONECT 142 42 CONECT 143 42 CONECT 144 43 CONECT 145 47 CONECT 146 48 CONECT 147 49 CONECT 148 50 CONECT 149 50 CONECT 150 50 CONECT 151 51 CONECT 152 52 CONECT 153 53 CONECT 154 53 CONECT 155 54 CONECT 156 55 CONECT 157 56 CONECT 158 57 CONECT 159 57 CONECT 160 57 CONECT 161 58 CONECT 162 58 CONECT 163 59 CONECT 164 59 CONECT 165 60 CONECT 166 60 CONECT 167 61 CONECT 168 62 CONECT 169 62 CONECT 170 62 CONECT 171 63 CONECT 172 64 CONECT 173 68 CONECT 174 70 CONECT 175 71 CONECT 176 71 CONECT 177 72 CONECT 178 75 CONECT 179 75 CONECT 180 75 CONECT 181 77 CONECT 182 77 CONECT 183 78 CONECT 184 79 CONECT 185 80 CONECT 186 80 CONECT 187 81 CONECT 188 81 CONECT 189 82 CONECT 190 82 CONECT 191 83 CONECT 192 84 CONECT 193 85 CONECT 194 87 CONECT 195 88 CONECT 196 89 CONECT 197 89 CONECT 198 89 CONECT 199 90 CONECT 200 90 CONECT 201 91 CONECT 202 92 CONECT 203 93 CONECT 204 94 MASTER 0 0 0 0 0 0 0 0 204 0 418 0 END SMILES for NP0013264 (Novonestmycin B)[H]OC1=C([H])C([H])=C(C([H])=C1O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])[C@]2([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H] INCHI for NP0013264 (Novonestmycin B)InChI=1S/C68H110O26/c1-13-52(89-57-31-54(63(85-12)40(10)87-57)91-67(83)42-21-22-47(72)53(26-42)90-56-25-23-46(71)39(9)86-56)35(5)59(79)36(6)60(80)37(7)61-38(8)62-64(93-62)48(73)19-15-18-43(70)27-44(88-41(11)69)28-45-29-51(76)65(81)68(84,94-45)66(82)58(78)34(4)17-14-16-32(2)49(74)30-50(75)33(3)20-24-55(77)92-61/h20-22,24,26,32-40,43-46,48-52,54,56-65,70-76,78-81,84H,13-19,23,25,27-31H2,1-12H3/b24-20-/t32-,33-,34+,35-,36+,37-,38+,39+,40-,43+,44-,45+,46+,48+,49-,50+,51-,52-,54-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,68+/m0/s1 3D Structure for NP0013264 (Novonestmycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H110O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1343.6020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1342.72853 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,14S,17Z,19S,20R,22S,23S,27R,28S,30R,31R,32S)-3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-3-methoxy-2-methyloxan-4-yl 4-hydroxy-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,14S,17Z,19S,20R,22S,23S,27R,28S,30R,31R,32S)-3-(acetyloxy)-5,9,20,22,28,30,31,32-octahydroxy-13,19,23,27-tetramethyl-16,29-dioxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriacont-17-en-14-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-3-methoxy-2-methyloxan-4-yl 4-hydroxy-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@@H]1C[C@H](OC(=O)C2=CC(O[C@H]3CC[C@@H](O)[C@@H](C)O3)=C(O)C=C2)[C@@H](OC)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)[C@@H](C)CCC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@H](C[C@H](O)CCC[C@@H](O)[C@@H]2O[C@H]2[C@@H]1C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H110O26/c1-13-52(89-57-31-54(63(85-12)40(10)87-57)91-67(83)42-21-22-47(72)53(26-42)90-56-25-23-46(71)39(9)86-56)35(5)59(79)36(6)60(80)37(7)61-38(8)62-64(93-62)48(73)19-15-18-43(70)27-44(88-41(11)69)28-45-29-51(76)65(81)68(84,94-45)66(82)58(78)34(4)17-14-16-32(2)49(74)30-50(75)33(3)20-24-55(77)92-61/h20-22,24,26,32-40,43-46,48-52,54,56-65,70-76,78-81,84H,13-19,23,25,27-31H2,1-12H3/b24-20-/t32-,33-,34+,35-,36+,37-,38+,39+,40-,43+,44-,45+,46+,48+,49-,50+,51-,52-,54-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,68+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFZRTFAFKCBFDL-JOSOMTCJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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