Showing NP-Card for Novonestmycin A (NP0013263)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:40:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013263 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Novonestmycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Novonestmycin A is found in Streptomyces. It was first documented in 2015 (PMID: 25204346). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013263 (Novonestmycin A)
Mrv1652307042106563D
186190 0 0 0 0 999 V2000
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M END
3D MOL for NP0013263 (Novonestmycin A)
RDKit 3D
186190 0 0 0 0 0 0 0 0999 V2000
6.7715 2.3530 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3159 1.4507 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3099 -0.0084 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0149 -0.3142 -0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2250 -0.9032 -0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3753 0.0680 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5773 -0.4918 -0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7337 0.2748 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3596 0.8935 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8332 0.7375 1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5607 1.7020 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1923 1.9254 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.9992 4.0177 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2439 3.0457 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1020 2.2708 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
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86186 1 0
M END
3D SDF for NP0013263 (Novonestmycin A)
Mrv1652307042106563D
186190 0 0 0 0 999 V2000
6.7715 2.3530 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3159 1.4507 0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3099 -0.0084 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0149 -0.3142 -0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2250 -0.9032 -0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3753 0.0680 -1.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5773 -0.4918 -0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7337 0.2748 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3596 0.8935 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8332 0.7375 1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5607 1.7020 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1923 1.9254 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3338 2.6915 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8499 3.2468 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9992 4.0177 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2439 3.0457 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7847 3.6192 2.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1020 2.2708 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8169 -1.9414 -0.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4987 -2.4943 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7896 -2.8767 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5563 -2.7138 -0.9000 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.0622 -0.7892 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8603 -0.2342 -0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5364 -1.0351 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1936 -1.1727 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -0.6711 -0.9655 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3223 -1.1283 -1.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9700 -0.4220 -2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4556 -5.4597 -0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -3.5713 0.8596 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6711 -2.9189 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 -2.9372 0.3594 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1792 -1.5071 0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5688 -0.9535 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3996 -1.1053 1.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6696 -0.3232 1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7515 -1.1304 1.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6620 -0.0438 -0.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9008 0.5460 -0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3634 1.8398 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6141 2.9919 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 3.1641 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3864 1.7771 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8367 1.6542 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 -0.4253 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3956 -1.0569 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4775 0.0308 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1596 1.0775 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3143 -0.4863 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7818 1.4856 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8397 2.8759 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4345 4.4587 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3621 3.4889 3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6565 2.1376 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5082 -1.9624 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2655 -3.2962 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3353 -1.9107 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8496 -3.4804 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2707 -3.2416 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3322 -4.6934 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3664 -3.3890 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8509 -4.1724 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9441 -0.8478 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 -2.4128 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -2.9203 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4160 -2.4191 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 -0.0715 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 1.0822 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 -2.0868 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 -1.1705 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5493 -0.3158 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 -2.0830 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 -0.7415 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 1.2239 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -2.1993 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 -1.1060 -3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 -0.2984 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 0.4655 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -1.1840 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 3.5183 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 3.4163 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 4.5923 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 2.0729 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 3.1209 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 2.1508 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 3.6105 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 4.8844 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 6.0826 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 6.2584 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 6.1018 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 6.2486 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 3.1471 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 3.6955 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 2.3843 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0259 4.0359 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 3.3825 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 5.0920 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 5.0279 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4243 5.3086 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8263 3.5517 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4675 2.3948 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6024 3.7924 -3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9784 1.9706 -3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5074 1.4836 -4.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 0.8856 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6934 2.8955 -3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0165 4.3742 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0123 2.2037 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4079 -0.4475 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7639 -0.9822 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3279 -1.7009 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3637 -2.7537 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1129 -5.8046 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4766 -6.9425 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1413 -6.1857 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0801 -2.4020 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 -2.6361 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 -5.0985 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9288 -4.1353 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 -5.6719 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -3.9310 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -3.9100 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -5.4547 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -6.5829 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -6.2505 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -5.5244 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -5.2043 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -3.0759 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 -3.4476 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 -1.3715 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 -1.4210 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -1.1469 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 0.1450 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6392 -2.1582 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2592 -1.0828 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6939 0.6583 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7908 -1.1459 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5837 -0.9397 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1052 0.3737 -1.5090 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
16 18 2 0 0 0 0
7 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 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
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 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
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 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
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
64 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
62 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
24 5 1 0 0 0 0
80 35 1 0 0 0 0
18 11 1 0 0 0 0
85 59 1 0 0 0 0
79 77 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 1 0 0 0
5 93 1 1 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 1 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
15 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 6 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
22106 1 1 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
25110 1 1 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 6 0 0 0
28115 1 0 0 0 0
29116 1 6 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 6 0 0 0
32121 1 0 0 0 0
33122 1 6 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
35126 1 6 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
41129 1 1 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 6 0 0 0
47138 1 0 0 0 0
48139 1 6 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
51145 1 0 0 0 0
51146 1 0 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 6 0 0 0
54150 1 0 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
55153 1 6 0 0 0
56154 1 0 0 0 0
60155 1 0 0 0 0
62156 1 1 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
64159 1 1 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
72167 1 0 0 0 0
72168 1 0 0 0 0
73169 1 0 0 0 0
73170 1 0 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
75173 1 1 0 0 0
76174 1 0 0 0 0
77175 1 1 0 0 0
79176 1 6 0 0 0
80177 1 1 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
81180 1 0 0 0 0
82181 1 0 0 0 0
82182 1 0 0 0 0
83183 1 1 0 0 0
84184 1 0 0 0 0
85185 1 6 0 0 0
86186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013263
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[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/C62H100O24/c1-12-48(82-51-28-49(57(79-11)36(9)80-51)83-61(77)38-20-21-42(65)46(69)23-38)32(5)53(73)33(6)54(74)34(7)55-35(8)56-58(85-56)43(66)18-14-17-39(64)24-40(81-37(10)63)25-41-26-47(70)59(75)62(78,86-41)60(76)52(72)31(4)16-13-15-29(2)44(67)27-45(68)30(3)19-22-50(71)84-55/h19-23,29-36,39-41,43-45,47-49,51-59,64-70,72-75,78H,12-18,24-28H2,1-11H3/b22-19-/t29-,30-,31+,32-,33+,34-,35+,36-,39+,40-,41+,43+,44-,45+,47-,48-,49-,51+,52-,53-,54-,55-,56-,57-,58-,59+,62+/m0/s1
> <INCHI_KEY>
ABBFMUJAOCZWJG-CNKPSOQYSA-N
> <FORMULA>
C62H100O24
> <MOLECULAR_WEIGHT>
1229.458
> <EXACT_MASS>
1228.6604541
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
133.53400360841363
> <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,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 3,4-dihydroxybenzoate
> <ALOGPS_LOGP>
1.94
> <JCHEM_LOGP>
4.1540472479999995
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.34851159012838
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.480030524017268
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9964391503066867
> <JCHEM_POLAR_SURFACE_AREA>
388.18000000000006
> <JCHEM_REFRACTIVITY>
308.5737000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,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 3,4-dihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013263 (Novonestmycin A)
RDKit 3D
186190 0 0 0 0 0 0 0 0999 V2000
6.7715 2.3530 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3159 1.4507 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3099 -0.0084 0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0149 -0.3142 -0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2250 -0.9032 -0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3753 0.0680 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5773 -0.4918 -0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7337 0.2748 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3596 0.8935 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8332 0.7375 1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5607 1.7020 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1923 1.9254 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3338 2.6915 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8499 3.2468 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9992 4.0177 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2439 3.0457 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7847 3.6192 2.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1020 2.2708 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8169 -1.9414 -0.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4987 -2.4943 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7896 -2.8767 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5563 -2.7138 -0.9000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8373 -3.8313 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4698 -2.0396 -1.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 -0.7892 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3908 -2.2268 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 -0.2342 -0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6359 1.0414 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -1.0351 0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1936 -1.1727 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -0.6711 -0.9655 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5064 0.7769 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 -1.1283 -1.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9700 -0.4220 -2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -0.7033 -0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1233 0.6189 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 1.8872 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 2.2878 -1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 2.9536 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 3.3617 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 3.7285 1.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4084 2.7172 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 4.3902 0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9973 4.9384 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0044 5.4996 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 5.2285 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7491 5.3411 1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 4.0155 -0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013263 (Novonestmycin A)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 6.771 2.353 -0.489 0.00 0.00 C+0 HETATM 2 C UNK 0 7.316 1.451 0.571 0.00 0.00 C+0 HETATM 3 C UNK 0 7.310 -0.008 0.291 0.00 0.00 C+0 HETATM 4 O UNK 0 8.015 -0.314 -0.882 0.00 0.00 O+0 HETATM 5 C UNK 0 9.225 -0.903 -0.660 0.00 0.00 C+0 HETATM 6 C UNK 0 10.375 0.068 -1.057 0.00 0.00 C+0 HETATM 7 C UNK 0 11.577 -0.492 -0.361 0.00 0.00 C+0 HETATM 8 O UNK 0 12.734 0.275 -0.511 0.00 0.00 O+0 HETATM 9 C UNK 0 13.360 0.894 0.553 0.00 0.00 C+0 HETATM 10 O UNK 0 12.833 0.738 1.697 0.00 0.00 O+0 HETATM 11 C UNK 0 14.561 1.702 0.466 0.00 0.00 C+0 HETATM 12 C UNK 0 15.192 1.925 -0.731 0.00 0.00 C+0 HETATM 13 C UNK 0 16.334 2.692 -0.826 0.00 0.00 C+0 HETATM 14 C UNK 0 16.850 3.247 0.324 0.00 0.00 C+0 HETATM 15 O UNK 0 17.999 4.018 0.227 0.00 0.00 O+0 HETATM 16 C UNK 0 16.244 3.046 1.547 0.00 0.00 C+0 HETATM 17 O UNK 0 16.785 3.619 2.699 0.00 0.00 O+0 HETATM 18 C UNK 0 15.102 2.271 1.595 0.00 0.00 C+0 HETATM 19 C UNK 0 11.817 -1.941 -0.722 0.00 0.00 C+0 HETATM 20 O UNK 0 12.499 -2.494 0.363 0.00 0.00 O+0 HETATM 21 C UNK 0 13.790 -2.877 0.028 0.00 0.00 C+0 HETATM 22 C UNK 0 10.556 -2.714 -0.900 0.00 0.00 C+0 HETATM 23 C UNK 0 10.837 -3.831 -1.922 0.00 0.00 C+0 HETATM 24 O UNK 0 9.470 -2.040 -1.373 0.00 0.00 O+0 HETATM 25 C UNK 0 6.062 -0.789 0.514 0.00 0.00 C+0 HETATM 26 C UNK 0 6.391 -2.227 0.152 0.00 0.00 C+0 HETATM 27 C UNK 0 4.860 -0.234 -0.056 0.00 0.00 C+0 HETATM 28 O UNK 0 4.636 1.041 0.517 0.00 0.00 O+0 HETATM 29 C UNK 0 3.536 -1.035 0.125 0.00 0.00 C+0 HETATM 30 C UNK 0 3.194 -1.173 1.520 0.00 0.00 C+0 HETATM 31 C UNK 0 2.663 -0.671 -0.966 0.00 0.00 C+0 HETATM 32 O UNK 0 2.506 0.777 -0.899 0.00 0.00 O+0 HETATM 33 C UNK 0 1.322 -1.128 -1.272 0.00 0.00 C+0 HETATM 34 C UNK 0 0.970 -0.422 -2.637 0.00 0.00 C+0 HETATM 35 C UNK 0 0.137 -0.703 -0.452 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.123 0.619 -0.350 0.00 0.00 O+0 HETATM 37 C UNK 0 0.062 1.887 -0.676 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.163 2.288 -1.887 0.00 0.00 O+0 HETATM 39 C UNK 0 0.514 2.954 0.193 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.089 3.362 1.294 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.520 3.728 1.333 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.408 2.717 1.955 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.049 4.390 0.087 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.997 4.938 -0.671 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.004 5.500 0.297 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.420 5.229 0.546 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.749 5.341 1.919 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.049 4.016 -0.021 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.081 3.506 0.996 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.677 4.241 -1.378 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.136 4.528 -1.363 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.012 3.311 -1.303 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.682 2.986 -2.630 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.068 1.722 -3.244 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.139 2.659 -2.357 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.560 3.605 -1.406 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.345 1.275 -1.887 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.348 0.368 -2.693 0.00 0.00 O+0 HETATM 59 C UNK 0 -10.550 0.969 -0.449 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.069 2.160 0.124 0.00 0.00 O+0 HETATM 61 O UNK 0 -9.402 0.699 0.238 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.245 -0.551 0.762 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.661 -1.521 -0.258 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.142 -2.778 0.370 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.755 -3.938 -0.142 0.00 0.00 O+0 HETATM 66 C UNK 0 -9.484 -4.853 0.564 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.074 -6.034 -0.120 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.629 -4.650 1.800 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.640 -2.968 0.177 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.277 -4.430 0.394 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.536 -4.827 1.689 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.829 -4.716 0.037 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.068 -4.895 1.328 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.845 -5.734 1.225 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.632 -5.051 0.698 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.456 -5.460 -0.647 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.591 -3.571 0.860 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.671 -2.919 -0.458 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.448 -2.937 0.359 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.179 -1.507 0.784 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.569 -0.954 1.221 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.400 -1.105 1.524 0.00 0.00 C+0 HETATM 83 C UNK 0 -11.670 -0.323 1.259 0.00 0.00 C+0 HETATM 84 O UNK 0 -12.752 -1.130 1.606 0.00 0.00 O+0 HETATM 85 C UNK 0 -11.662 -0.044 -0.250 0.00 0.00 C+0 HETATM 86 O UNK 0 -12.901 0.546 -0.551 0.00 0.00 O+0 HETATM 87 H UNK 0 6.363 1.840 -1.380 0.00 0.00 H+0 HETATM 88 H UNK 0 7.614 2.992 -0.943 0.00 0.00 H+0 HETATM 89 H UNK 0 6.089 3.164 -0.092 0.00 0.00 H+0 HETATM 90 H UNK 0 8.386 1.777 0.763 0.00 0.00 H+0 HETATM 91 H UNK 0 6.837 1.654 1.577 0.00 0.00 H+0 HETATM 92 H UNK 0 8.025 -0.425 1.120 0.00 0.00 H+0 HETATM 93 H UNK 0 9.396 -1.057 0.423 0.00 0.00 H+0 HETATM 94 H UNK 0 10.477 0.031 -2.166 0.00 0.00 H+0 HETATM 95 H UNK 0 10.160 1.077 -0.682 0.00 0.00 H+0 HETATM 96 H UNK 0 11.314 -0.486 0.740 0.00 0.00 H+0 HETATM 97 H UNK 0 14.782 1.486 -1.633 0.00 0.00 H+0 HETATM 98 H UNK 0 16.840 2.876 -1.756 0.00 0.00 H+0 HETATM 99 H UNK 0 18.434 4.459 1.038 0.00 0.00 H+0 HETATM 100 H UNK 0 16.362 3.489 3.599 0.00 0.00 H+0 HETATM 101 H UNK 0 14.656 2.138 2.586 0.00 0.00 H+0 HETATM 102 H UNK 0 12.508 -1.962 -1.584 0.00 0.00 H+0 HETATM 103 H UNK 0 14.265 -3.296 0.918 0.00 0.00 H+0 HETATM 104 H UNK 0 14.335 -1.911 -0.200 0.00 0.00 H+0 HETATM 105 H UNK 0 13.850 -3.480 -0.885 0.00 0.00 H+0 HETATM 106 H UNK 0 10.271 -3.242 0.057 0.00 0.00 H+0 HETATM 107 H UNK 0 11.332 -4.693 -1.480 0.00 0.00 H+0 HETATM 108 H UNK 0 11.366 -3.389 -2.799 0.00 0.00 H+0 HETATM 109 H UNK 0 9.851 -4.172 -2.320 0.00 0.00 H+0 HETATM 110 H UNK 0 5.944 -0.848 1.646 0.00 0.00 H+0 HETATM 111 H UNK 0 6.415 -2.413 -0.916 0.00 0.00 H+0 HETATM 112 H UNK 0 5.742 -2.920 0.730 0.00 0.00 H+0 HETATM 113 H UNK 0 7.416 -2.419 0.539 0.00 0.00 H+0 HETATM 114 H UNK 0 4.941 -0.072 -1.139 0.00 0.00 H+0 HETATM 115 H UNK 0 3.814 1.082 1.054 0.00 0.00 H+0 HETATM 116 H UNK 0 3.963 -2.087 -0.156 0.00 0.00 H+0 HETATM 117 H UNK 0 4.073 -1.171 2.235 0.00 0.00 H+0 HETATM 118 H UNK 0 2.549 -0.316 1.846 0.00 0.00 H+0 HETATM 119 H UNK 0 2.652 -2.083 1.840 0.00 0.00 H+0 HETATM 120 H UNK 0 3.257 -0.742 -1.945 0.00 0.00 H+0 HETATM 121 H UNK 0 3.241 1.224 -1.339 0.00 0.00 H+0 HETATM 122 H UNK 0 1.224 -2.199 -1.575 0.00 0.00 H+0 HETATM 123 H UNK 0 1.297 -1.106 -3.480 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.094 -0.298 -2.759 0.00 0.00 H+0 HETATM 125 H UNK 0 1.610 0.466 -2.756 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.730 -1.184 -1.151 0.00 0.00 H+0 HETATM 127 H UNK 0 1.458 3.518 -0.035 0.00 0.00 H+0 HETATM 128 H UNK 0 0.553 3.416 2.192 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.521 4.592 2.058 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.812 2.073 1.175 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.284 3.121 2.514 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.834 2.151 2.729 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.483 3.611 -0.560 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.205 4.884 -1.660 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.611 6.083 1.192 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.876 6.258 -0.538 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.001 6.102 0.092 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.633 6.249 2.253 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.377 3.147 -0.158 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.684 3.696 2.029 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.163 2.384 0.959 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.026 4.036 0.934 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.512 3.382 -2.060 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.111 5.092 -1.850 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.366 5.028 -2.348 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.424 5.309 -0.602 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.826 3.552 -0.560 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.468 2.395 -1.015 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.602 3.792 -3.365 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.978 1.971 -3.402 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.507 1.484 -4.208 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.081 0.886 -2.544 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.693 2.896 -3.277 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.017 4.374 -1.831 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.012 2.204 -0.168 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.408 -0.448 1.525 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.764 -0.982 -0.680 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.328 -1.701 -1.101 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.364 -2.754 1.454 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.113 -5.805 -1.214 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.477 -6.942 0.064 0.00 0.00 H+0 HETATM 162 H UNK 0 -11.141 -6.186 0.202 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.080 -2.402 0.950 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.311 -2.636 -0.810 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.899 -5.098 -0.259 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.929 -4.135 2.256 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.737 -5.672 -0.541 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.404 -3.931 -0.596 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.963 -3.910 1.776 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.760 -5.455 2.042 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.099 -6.583 0.521 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.648 -6.250 2.198 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.749 -5.524 1.229 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.283 -5.204 -1.167 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.190 -3.076 1.653 0.00 0.00 H+0 HETATM 176 H UNK 0 0.408 -3.448 -0.098 0.00 0.00 H+0 HETATM 177 H UNK 0 0.435 -1.371 1.642 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.307 -1.421 0.563 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.673 -1.147 2.295 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.525 0.145 1.084 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.639 -2.158 1.268 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.259 -1.083 2.639 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.694 0.658 1.757 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.791 -1.146 2.591 0.00 0.00 H+0 HETATM 185 H UNK 0 -11.584 -0.940 -0.856 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.105 0.374 -1.509 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 25 92 CONECT 4 3 5 CONECT 5 4 6 24 93 CONECT 6 5 7 94 95 CONECT 7 6 8 19 96 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 18 CONECT 12 11 13 97 CONECT 13 12 14 98 CONECT 14 13 15 16 CONECT 15 14 99 CONECT 16 14 17 18 CONECT 17 16 100 CONECT 18 16 11 101 CONECT 19 7 20 22 102 CONECT 20 19 21 CONECT 21 20 103 104 105 CONECT 22 19 23 24 106 CONECT 23 22 107 108 109 CONECT 24 22 5 CONECT 25 3 26 27 110 CONECT 26 25 111 112 113 CONECT 27 25 28 29 114 CONECT 28 27 115 CONECT 29 27 30 31 116 CONECT 30 29 117 118 119 CONECT 31 29 32 33 120 CONECT 32 31 121 CONECT 33 31 34 35 122 CONECT 34 33 123 124 125 CONECT 35 33 36 80 126 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 127 CONECT 40 39 41 128 CONECT 41 40 42 43 129 CONECT 42 41 130 131 132 CONECT 43 41 44 45 133 CONECT 44 43 134 CONECT 45 43 46 135 136 CONECT 46 45 47 48 137 CONECT 47 46 138 CONECT 48 46 49 50 139 CONECT 49 48 140 141 142 CONECT 50 48 51 143 144 CONECT 51 50 52 145 146 CONECT 52 51 53 147 148 CONECT 53 52 54 55 149 CONECT 54 53 150 151 152 CONECT 55 53 56 57 153 CONECT 56 55 154 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 61 85 CONECT 60 59 155 CONECT 61 59 62 CONECT 62 61 63 82 156 CONECT 63 62 64 157 158 CONECT 64 63 65 69 159 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 160 161 162 CONECT 68 66 CONECT 69 64 70 163 164 CONECT 70 69 71 72 165 CONECT 71 70 166 CONECT 72 70 73 167 168 CONECT 73 72 74 169 170 CONECT 74 73 75 171 172 CONECT 75 74 76 77 173 CONECT 76 75 174 CONECT 77 75 78 79 175 CONECT 78 77 79 CONECT 79 78 80 77 176 CONECT 80 79 81 35 177 CONECT 81 80 178 179 180 CONECT 82 62 83 181 182 CONECT 83 82 84 85 183 CONECT 84 83 184 CONECT 85 83 86 59 185 CONECT 86 85 186 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 12 CONECT 98 13 CONECT 99 15 CONECT 100 17 CONECT 101 18 CONECT 102 19 CONECT 103 21 CONECT 104 21 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 23 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 26 CONECT 114 27 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 34 CONECT 126 35 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 42 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 49 CONECT 143 50 CONECT 144 50 CONECT 145 51 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 54 CONECT 152 54 CONECT 153 55 CONECT 154 56 CONECT 155 60 CONECT 156 62 CONECT 157 63 CONECT 158 63 CONECT 159 64 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 69 CONECT 164 69 CONECT 165 70 CONECT 166 71 CONECT 167 72 CONECT 168 72 CONECT 169 73 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 79 CONECT 177 80 CONECT 178 81 CONECT 179 81 CONECT 180 81 CONECT 181 82 CONECT 182 82 CONECT 183 83 CONECT 184 84 CONECT 185 85 CONECT 186 86 MASTER 0 0 0 0 0 0 0 0 186 0 380 0 END SMILES for NP0013263 (Novonestmycin A)[H]OC1=C([H])C([H])=C(C([H])=C1O[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 NP0013263 (Novonestmycin A)InChI=1S/C62H100O24/c1-12-48(82-51-28-49(57(79-11)36(9)80-51)83-61(77)38-20-21-42(65)46(69)23-38)32(5)53(73)33(6)54(74)34(7)55-35(8)56-58(85-56)43(66)18-14-17-39(64)24-40(81-37(10)63)25-41-26-47(70)59(75)62(78,86-41)60(76)52(72)31(4)16-13-15-29(2)44(67)27-45(68)30(3)19-22-50(71)84-55/h19-23,29-36,39-41,43-45,47-49,51-59,64-70,72-75,78H,12-18,24-28H2,1-11H3/b22-19-/t29-,30-,31+,32-,33+,34-,35+,36-,39+,40-,41+,43+,44-,45+,47-,48-,49-,51+,52-,53-,54-,55-,56-,57-,58-,59+,62+/m0/s1 3D Structure for NP0013263 (Novonestmycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H100O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1229.4580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1228.66045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,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 3,4-dihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,6S)-6-{[(3S,4R,5R,7S,8S)-8-[(1S,3S,5R,9R,10S,12S,13R,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 3,4-dihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@@H]1C[C@H](OC(=O)C2=CC(O)=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/C62H100O24/c1-12-48(82-51-28-49(57(79-11)36(9)80-51)83-61(77)38-20-21-42(65)46(69)23-38)32(5)53(73)33(6)54(74)34(7)55-35(8)56-58(85-56)43(66)18-14-17-39(64)24-40(81-37(10)63)25-41-26-47(70)59(75)62(78,86-41)60(76)52(72)31(4)16-13-15-29(2)44(67)27-45(68)30(3)19-22-50(71)84-55/h19-23,29-36,39-41,43-45,47-49,51-59,64-70,72-75,78H,12-18,24-28H2,1-11H3/b22-19-/t29-,30-,31+,32-,33+,34-,35+,36-,39+,40-,41+,43+,44-,45+,47-,48-,49-,51+,52-,53-,54-,55-,56-,57-,58-,59+,62+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ABBFMUJAOCZWJG-CNKPSOQYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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