Showing NP-Card for Malolactomycin A (NP0022865)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:01:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022865 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Malolactomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Malolactomycin A is found in Streptomyces and Streptomyces sp. 83-634. It was first documented in 1993 (PMID: 8294254). Based on a literature review very few articles have been published on 3-({17-[(4E)-10-(N',N''-dimethylcarbamimidamido)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl}oxy)-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022865 (Malolactomycin A)
Mrv1652307042108113D
197198 0 0 0 0 999 V2000
15.6422 -0.5694 -2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5233 -0.0424 -1.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6512 1.0555 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8429 1.8061 -1.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8315 1.6433 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5218 1.5963 -0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6819 1.6587 0.8945 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4490 2.0442 1.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3598 1.0418 1.5104 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8553 0.6790 0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7224 -0.3605 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6481 0.2340 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 0.4126 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -0.0040 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 1.0733 1.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2112 0.3635 1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7011 -0.8890 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 -0.1310 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6712 -1.0637 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -2.3852 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 -3.0396 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -3.1841 0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0934 -3.9997 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -4.0479 -0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0114 -3.6596 -1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -5.4834 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 -6.0673 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -6.2667 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -5.6852 1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 -5.9082 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8902 -6.7559 1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -6.4337 -0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3268 -7.8883 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -6.2300 -0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4928 -4.9818 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -7.3626 -0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1880 -6.9451 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -8.1430 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -6.2422 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8889 -7.2394 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -5.4540 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0327 -6.3529 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8642 -4.5324 -0.5576 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8524 -3.6493 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7580 -3.0313 -0.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8918 -2.5266 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5307 -1.8500 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5548 -2.3891 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6305 -0.9602 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1868 0.4006 0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7615 0.4822 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1792 1.3687 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6552 2.5738 1.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5296 3.5081 1.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3338 4.5926 0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9717 5.8108 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7901 6.5117 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0182 6.1056 -1.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4163 7.7703 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2524 8.3604 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3807 7.8123 -1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9296 9.5439 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8360 4.9239 0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5508 6.1325 -0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6605 7.3018 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 5.9608 -0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1907 6.5317 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5741 7.8784 0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 6.5628 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1737 5.1906 -0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3623 4.8581 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 5.2360 -0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0969 5.9706 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 3.8614 -0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7211 3.9734 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 3.3420 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 3.5003 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 3.3462 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 2.2808 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 0.9443 0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4990 0.7527 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7588 3.1626 0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8525 2.1256 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5525 1.9733 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2682 0.7927 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7226 1.0379 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2646 -1.2959 -3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2915 -1.1010 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1953 0.2663 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0216 2.5051 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9058 2.5765 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8154 1.4201 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5751 0.7575 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6955 1.9312 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5082 2.3606 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0003 0.6482 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 3.0107 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6397 2.1998 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5433 1.4109 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6857 0.0657 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.5072 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6432 0.0764 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1261 -1.2225 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4256 -0.7713 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7980 0.5229 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0875 0.3953 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 0.5264 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1357 -1.0703 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9139 1.4905 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 2.0413 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 0.9222 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.3320 3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 -0.5161 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 -1.5578 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.6918 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -2.4873 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -3.7254 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 -3.7760 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -5.0766 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -3.7868 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.9901 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -7.1788 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 -5.8017 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -5.7809 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 -7.3390 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -4.5854 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -6.0984 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -4.9554 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 -6.4393 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 -5.8060 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 -8.4536 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -7.9860 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -8.4229 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 -6.2282 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -4.9304 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -8.0011 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -8.0564 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -6.3953 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 -8.9380 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 -5.5383 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 -7.6406 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -8.1131 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2349 -6.7553 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 -4.8658 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9086 -6.3552 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 -5.1959 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4722 -4.3040 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6208 -0.8861 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1043 0.1115 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1079 2.2852 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 4.0266 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5823 4.2956 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6744 8.5100 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2908 6.0424 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9303 6.5062 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 6.7482 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 5.3261 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.2136 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 4.7984 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 2.8164 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 3.7701 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 4.0529 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 2.4473 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 0.8174 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 0.6837 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 1.4748 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.2400 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5258 2.4742 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2171 2.6346 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1079 0.0858 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 1.8191 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
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86197 1 0 0 0 0
M END
3D MOL for NP0022865 (Malolactomycin A)
RDKit 3D
197198 0 0 0 0 0 0 0 0999 V2000
15.6422 -0.5694 -2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5233 -0.0424 -1.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6512 1.0555 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8429 1.8061 -1.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8315 1.6433 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5218 1.5963 -0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6819 1.6587 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4490 2.0442 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3598 1.0418 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8553 0.6790 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7224 -0.3605 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6481 0.2340 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 0.4126 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -0.0040 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 1.0733 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 0.3635 1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7011 -0.8890 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 -0.1310 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6712 -1.0637 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -2.3852 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 -3.0396 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -3.1841 0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0934 -3.9997 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -4.0479 -0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0114 -3.6596 -1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -5.4834 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 -6.0673 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -6.2667 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -5.6852 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -5.9082 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8902 -6.7559 1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -6.4337 -0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3268 -7.8883 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -6.2300 -0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4928 -4.9818 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -7.3626 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 -6.9451 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -8.1430 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -6.2422 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8889 -7.2394 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -5.4540 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0327 -6.3529 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8642 -4.5324 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8524 -3.6493 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7580 -3.0313 -0.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8918 -2.5266 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5307 -1.8500 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5548 -2.3891 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6305 -0.9602 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1868 0.4006 0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7615 0.4822 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1792 1.3687 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6552 2.5738 1.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5296 3.5081 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3338 4.5926 0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9717 5.8108 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7901 6.5117 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0182 6.1056 -1.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4163 7.7703 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2524 8.3604 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3807 7.8123 -1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9296 9.5439 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8360 4.9239 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5508 6.1325 -0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6605 7.3018 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 5.9608 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 6.5317 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5741 7.8784 0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 6.5628 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 5.1906 -0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3623 4.8581 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 5.2360 -0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0969 5.9706 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 3.8614 -0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7211 3.9734 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 3.3420 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 3.5003 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 3.3462 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 2.2808 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 0.9443 0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4990 0.7527 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7588 3.1626 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8525 2.1256 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5525 1.9733 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2682 0.7927 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7226 1.0379 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2646 -1.2959 -3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2915 -1.1010 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1953 0.2663 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0216 2.5051 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9058 2.5765 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8154 1.4201 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5751 0.7575 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6955 1.9312 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5082 2.3606 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0003 0.6482 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 3.0107 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6397 2.1998 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5433 1.4109 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6857 0.0657 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.5072 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6432 0.0764 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1261 -1.2225 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4256 -0.7713 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7980 0.5229 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0875 0.3953 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 0.5264 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1357 -1.0703 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9139 1.4905 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 2.0413 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 0.9222 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.3320 3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 -0.5161 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 -1.5578 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.6918 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -2.4873 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -3.7254 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 -3.7760 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -5.0766 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -3.7868 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.9901 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -7.1788 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 -5.8017 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -5.7809 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 -7.3390 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -4.5854 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -6.0984 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -4.9554 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 -6.4393 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 -5.8060 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 -8.4536 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -7.9860 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -8.4229 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 -6.2282 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -4.9304 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -8.0011 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -8.0564 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -6.3953 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 -8.9380 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 -5.5383 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 -7.6406 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -8.1131 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2349 -6.7553 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 -4.8658 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9086 -6.3552 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 -5.1959 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -3.9281 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -2.9100 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4722 -4.3040 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4435 -3.7977 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5239 -1.8297 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4782 -3.3416 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0479 -1.9143 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9761 -1.3366 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4075 -2.4018 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6208 -0.8861 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5158 -1.4571 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1043 0.1115 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1079 2.2852 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 4.0266 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5790 2.9369 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5823 4.2956 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6744 8.5100 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1044 7.4942 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6968 10.3555 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4553 5.1212 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 4.0547 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2407 6.1276 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 7.0253 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 4.8780 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 6.5566 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 6.0424 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 8.4345 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 7.0366 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 7.2285 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 4.4656 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 5.6995 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 5.8334 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 6.5062 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 6.7482 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 5.3261 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.2136 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 4.7984 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 2.8164 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 3.7701 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 4.0529 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 2.4473 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 0.8174 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 0.6837 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 1.4748 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.2400 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1870 4.0103 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4496 3.4409 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5258 2.4742 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2171 2.6346 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1079 0.0858 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 1.8191 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
3 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
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 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 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 1
50 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 2 0
57 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
55 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
79 80 1 0
80 81 1 0
53 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
80 18 1 0
85 50 1 0
1 87 1 0
1 88 1 0
1 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
5 93 1 0
6 94 1 0
7 95 1 0
7 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
14106 1 0
14107 1 0
14108 1 0
15109 1 0
15110 1 0
16111 1 1
17112 1 0
17113 1 0
17114 1 0
18115 1 1
22116 1 1
23117 1 0
23118 1 0
23119 1 0
24120 1 6
25121 1 0
27122 1 0
27123 1 0
27124 1 0
28125 1 0
29126 1 0
29127 1 0
30128 1 6
31129 1 0
32130 1 6
33131 1 0
33132 1 0
33133 1 0
34134 1 6
35135 1 0
36136 1 0
36137 1 0
37138 1 1
38139 1 0
39140 1 6
40141 1 0
40142 1 0
40143 1 0
41144 1 1
42145 1 0
43146 1 0
43147 1 0
44148 1 0
44149 1 0
45150 1 6
46151 1 0
46152 1 0
46153 1 0
47154 1 6
48155 1 0
49156 1 0
49157 1 0
51158 1 0
53159 1 1
54160 1 0
54161 1 0
55162 1 6
59163 1 0
59164 1 0
62165 1 0
63166 1 0
63167 1 0
64168 1 6
65169 1 0
66170 1 0
66171 1 0
67172 1 1
68173 1 0
69174 1 0
69175 1 0
70176 1 1
71177 1 0
72178 1 1
73179 1 0
73180 1 0
73181 1 0
74182 1 1
75183 1 0
76184 1 0
77185 1 0
78186 1 0
79187 1 0
80188 1 1
81189 1 0
81190 1 0
81191 1 0
82192 1 0
82193 1 0
83194 1 6
84195 1 0
85196 1 6
86197 1 0
M END
3D SDF for NP0022865 (Malolactomycin A)
Mrv1652307042108113D
197198 0 0 0 0 999 V2000
15.6422 -0.5694 -2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5233 -0.0424 -1.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6512 1.0555 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8429 1.8061 -1.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8315 1.6433 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5218 1.5963 -0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6819 1.6587 0.8945 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4490 2.0442 1.6017 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3598 1.0418 1.5104 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8553 0.6790 0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7224 -0.3605 0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6481 0.2340 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 0.4126 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 -0.0040 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 1.0733 1.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2112 0.3635 1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7011 -0.8890 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 -0.1310 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6712 -1.0637 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -2.3852 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 -3.0396 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -3.1841 0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0934 -3.9997 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -4.0479 -0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0114 -3.6596 -1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -5.4834 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 -6.0673 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -6.2667 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -5.6852 1.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3194 -5.9082 0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8902 -6.7559 1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -6.4337 -0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3268 -7.8883 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -6.2300 -0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4928 -4.9818 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -7.3626 -0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1880 -6.9451 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8400 -8.1430 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -6.2422 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8889 -7.2394 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -5.4540 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0327 -6.3529 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8642 -4.5324 -0.5576 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8524 -3.6493 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7580 -3.0313 -0.8587 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8918 -2.5266 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5307 -1.8500 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5548 -2.3891 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6305 -0.9602 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1868 0.4006 0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7615 0.4822 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1792 1.3687 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6552 2.5738 1.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5296 3.5081 1.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3338 4.5926 0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9717 5.8108 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7901 6.5117 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0182 6.1056 -1.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4163 7.7703 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2524 8.3604 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3807 7.8123 -1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9296 9.5439 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8360 4.9239 0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5508 6.1325 -0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6605 7.3018 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 5.9608 -0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1907 6.5317 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5741 7.8784 0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 6.5628 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1737 5.1906 -0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3623 4.8581 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 5.2360 -0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0969 5.9706 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8669 3.8614 -0.0085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7211 3.9734 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 3.3420 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 3.5003 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 3.3462 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 2.2808 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 0.9443 0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4990 0.7527 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7588 3.1626 0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8525 2.1256 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5525 1.9733 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2682 0.7927 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7226 1.0379 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2646 -1.2959 -3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2915 -1.1010 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1953 0.2663 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0216 2.5051 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9058 2.5765 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8154 1.4201 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5751 0.7575 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6955 1.9312 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5082 2.3606 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0003 0.6482 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0244 3.0107 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6397 2.1998 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5433 1.4109 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6857 0.0657 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.5072 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6432 0.0764 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1261 -1.2225 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4256 -0.7713 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7980 0.5229 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0875 0.3953 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 0.5264 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1357 -1.0703 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9139 1.4905 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 2.0413 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 0.9222 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.3320 3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 -0.5161 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 -1.5578 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -0.6918 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -2.4873 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -3.7254 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 -3.7760 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -5.0766 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -3.7868 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.9901 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -7.1788 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 -5.8017 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -5.7809 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 -7.3390 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -4.5854 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -6.0984 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -4.9554 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 -6.4393 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 -5.8060 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 -8.4536 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -7.9860 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -8.4229 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 -6.2282 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -4.9304 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -8.0011 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -8.0564 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -6.3953 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 -8.9380 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6393 -5.5383 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 -7.6406 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -8.1131 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2349 -6.7553 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 -4.8658 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9086 -6.3552 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 -5.1959 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -3.9281 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -2.9100 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4722 -4.3040 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4435 -3.7977 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5239 -1.8297 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4782 -3.3416 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0479 -1.9143 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9761 -1.3366 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4075 -2.4018 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6208 -0.8861 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5158 -1.4571 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1043 0.1115 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1079 2.2852 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 4.0266 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5790 2.9369 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5823 4.2956 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6744 8.5100 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1044 7.4942 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6968 10.3555 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4553 5.1212 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 4.0547 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2407 6.1276 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 7.0253 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 4.8780 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 6.5566 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 6.0424 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 8.4345 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 7.0366 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 7.2285 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 4.4656 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 5.6995 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 5.8334 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 6.5062 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 6.7482 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 5.3261 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.2136 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 4.7984 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 2.8164 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 3.7701 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 4.0529 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 2.4473 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 0.8174 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 0.6837 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 1.4748 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.2400 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1870 4.0103 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4496 3.4409 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5258 2.4742 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2171 2.6346 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1079 0.0858 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 1.8191 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
3 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
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 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 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
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
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 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 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
55 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 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
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
53 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
80 18 1 0 0 0 0
85 50 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
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
7 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 1 0 0 0
17112 1 0 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
18115 1 1 0 0 0
22116 1 1 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
24120 1 6 0 0 0
25121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
30128 1 6 0 0 0
31129 1 0 0 0 0
32130 1 6 0 0 0
33131 1 0 0 0 0
33132 1 0 0 0 0
33133 1 0 0 0 0
34134 1 6 0 0 0
35135 1 0 0 0 0
36136 1 0 0 0 0
36137 1 0 0 0 0
37138 1 1 0 0 0
38139 1 0 0 0 0
39140 1 6 0 0 0
40141 1 0 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
41144 1 1 0 0 0
42145 1 0 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
44148 1 0 0 0 0
44149 1 0 0 0 0
45150 1 6 0 0 0
46151 1 0 0 0 0
46152 1 0 0 0 0
46153 1 0 0 0 0
47154 1 6 0 0 0
48155 1 0 0 0 0
49156 1 0 0 0 0
49157 1 0 0 0 0
51158 1 0 0 0 0
53159 1 1 0 0 0
54160 1 0 0 0 0
54161 1 0 0 0 0
55162 1 6 0 0 0
59163 1 0 0 0 0
59164 1 0 0 0 0
62165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
64168 1 6 0 0 0
65169 1 0 0 0 0
66170 1 0 0 0 0
66171 1 0 0 0 0
67172 1 1 0 0 0
68173 1 0 0 0 0
69174 1 0 0 0 0
69175 1 0 0 0 0
70176 1 1 0 0 0
71177 1 0 0 0 0
72178 1 1 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
73181 1 0 0 0 0
74182 1 1 0 0 0
75183 1 0 0 0 0
76184 1 0 0 0 0
77185 1 0 0 0 0
78186 1 0 0 0 0
79187 1 0 0 0 0
80188 1 1 0 0 0
81189 1 0 0 0 0
81190 1 0 0 0 0
81191 1 0 0 0 0
82192 1 0 0 0 0
82193 1 0 0 0 0
83194 1 6 0 0 0
84195 1 0 0 0 0
85196 1 6 0 0 0
86197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022865
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[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])(O[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)29-45(68)27-44(67)28-46(84-57(79)33-56(77)78)30-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15-,20-16-,35-18+,37-22-/t36-,38+,39-,40+,41-,42+,43+,44-,45-,46-,47-,48+,49+,50-,51+,52-,53+,54-,55-,58-,59+,60+,63+/m0/s1
> <INCHI_KEY>
HCSHWQXRBDBMGW-QUGCTZCUSA-N
> <FORMULA>
C63H111N3O20
> <MOLECULAR_WEIGHT>
1230.582
> <EXACT_MASS>
1229.776092986
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
138.78710076251
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3S,5S,7S,9R,10S,11R,12Z,14Z,16R,17S,20R,21R,22Z,25S,26R,27R,29S,30S,31R,34S,35S,37R,38R,39S)-17-[(2S,4E)-10-[(E)-N',N''-dimethylcarbamimidamido]-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.16
> <JCHEM_LOGP>
-0.06728726191517796
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.922395950402306
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093430040937987
> <JCHEM_PKA_STRONGEST_BASIC>
12.146225151055893
> <JCHEM_POLAR_SURFACE_AREA>
398.5400000000001
> <JCHEM_REFRACTIVITY>
326.88669999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3S,5S,7S,9R,10S,11R,12Z,14Z,16R,17S,20R,21R,22Z,25S,26R,27R,29S,30S,31R,34S,35S,37R,38R,39S)-17-[(2S,4E)-10-[(E)-N',N''-dimethylcarbamimidamido]-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022865 (Malolactomycin A)
RDKit 3D
197198 0 0 0 0 0 0 0 0999 V2000
15.6422 -0.5694 -2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5233 -0.0424 -1.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6512 1.0555 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022865 (Malolactomycin 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 15.642 -0.569 -2.620 0.00 0.00 C+0 HETATM 2 N UNK 0 14.523 -0.042 -1.896 0.00 0.00 N+0 HETATM 3 C UNK 0 14.651 1.056 -1.264 0.00 0.00 C+0 HETATM 4 N UNK 0 15.843 1.806 -1.227 0.00 0.00 N+0 HETATM 5 C UNK 0 16.831 1.643 -0.188 0.00 0.00 C+0 HETATM 6 N UNK 0 13.522 1.596 -0.525 0.00 0.00 N+0 HETATM 7 C UNK 0 13.682 1.659 0.895 0.00 0.00 C+0 HETATM 8 C UNK 0 12.449 2.044 1.602 0.00 0.00 C+0 HETATM 9 C UNK 0 11.360 1.042 1.510 0.00 0.00 C+0 HETATM 10 C UNK 0 10.855 0.679 0.168 0.00 0.00 C+0 HETATM 11 C UNK 0 9.722 -0.361 0.329 0.00 0.00 C+0 HETATM 12 C UNK 0 8.648 0.234 1.112 0.00 0.00 C+0 HETATM 13 C UNK 0 7.432 0.413 0.536 0.00 0.00 C+0 HETATM 14 C UNK 0 7.236 -0.004 -0.880 0.00 0.00 C+0 HETATM 15 C UNK 0 6.423 1.073 1.373 0.00 0.00 C+0 HETATM 16 C UNK 0 5.211 0.364 1.780 0.00 0.00 C+0 HETATM 17 C UNK 0 5.701 -0.889 2.573 0.00 0.00 C+0 HETATM 18 C UNK 0 4.206 -0.131 0.829 0.00 0.00 C+0 HETATM 19 O UNK 0 4.671 -1.064 -0.075 0.00 0.00 O+0 HETATM 20 C UNK 0 4.417 -2.385 -0.218 0.00 0.00 C+0 HETATM 21 O UNK 0 5.147 -3.040 -1.038 0.00 0.00 O+0 HETATM 22 C UNK 0 3.374 -3.184 0.473 0.00 0.00 C+0 HETATM 23 C UNK 0 4.093 -4.000 1.531 0.00 0.00 C+0 HETATM 24 C UNK 0 2.597 -4.048 -0.497 0.00 0.00 C+0 HETATM 25 O UNK 0 3.011 -3.660 -1.795 0.00 0.00 O+0 HETATM 26 C UNK 0 2.888 -5.483 -0.393 0.00 0.00 C+0 HETATM 27 C UNK 0 4.094 -6.067 -1.050 0.00 0.00 C+0 HETATM 28 C UNK 0 2.070 -6.267 0.289 0.00 0.00 C+0 HETATM 29 C UNK 0 1.121 -5.685 1.244 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.319 -5.908 0.930 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.890 -6.756 1.909 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.600 -6.434 -0.444 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.327 -7.888 -0.627 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.103 -6.230 -0.689 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.493 -4.982 -0.270 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.904 -7.363 -0.144 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.188 -6.945 0.529 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.840 -8.143 0.904 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.132 -6.242 -0.417 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.889 -7.239 -1.254 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.130 -5.454 0.422 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.033 -6.353 0.996 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.864 -4.532 -0.558 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.852 -3.649 0.181 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.758 -3.031 -0.859 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.892 -2.527 -2.009 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.531 -1.850 -0.318 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.555 -2.389 0.494 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.630 -0.960 0.491 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.187 0.401 0.742 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.761 0.482 2.027 0.00 0.00 O+0 HETATM 52 O UNK 0 -8.179 1.369 0.663 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.655 2.574 1.203 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.530 3.508 1.501 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.334 4.593 0.481 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.972 5.811 0.849 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.790 6.512 0.002 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.018 6.106 -1.156 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.416 7.770 0.459 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.252 8.360 -0.607 0.00 0.00 C+0 HETATM 61 O UNK 0 -10.381 7.812 -1.749 0.00 0.00 O+0 HETATM 62 O UNK 0 -10.930 9.544 -0.390 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.836 4.924 0.456 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.551 6.133 -0.393 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.660 7.302 0.353 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.144 5.961 -0.966 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.191 6.532 0.046 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.574 7.878 0.238 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.769 6.563 -0.421 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.174 5.191 -0.645 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.362 4.858 -1.964 0.00 0.00 O+0 HETATM 72 C UNK 0 0.298 5.236 -0.292 0.00 0.00 C+0 HETATM 73 C UNK 0 1.097 5.971 -1.355 0.00 0.00 C+0 HETATM 74 C UNK 0 0.867 3.861 -0.009 0.00 0.00 C+0 HETATM 75 O UNK 0 1.721 3.973 1.080 0.00 0.00 O+0 HETATM 76 C UNK 0 1.606 3.342 -1.191 0.00 0.00 C+0 HETATM 77 C UNK 0 2.906 3.500 -1.334 0.00 0.00 C+0 HETATM 78 C UNK 0 3.840 3.346 -0.244 0.00 0.00 C+0 HETATM 79 C UNK 0 3.773 2.281 0.568 0.00 0.00 C+0 HETATM 80 C UNK 0 3.418 0.944 0.088 0.00 0.00 C+0 HETATM 81 C UNK 0 3.499 0.753 -1.387 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.759 3.163 0.387 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.852 2.126 0.243 0.00 0.00 C+0 HETATM 84 O UNK 0 -11.553 1.973 1.440 0.00 0.00 O+0 HETATM 85 C UNK 0 -10.268 0.793 -0.233 0.00 0.00 C+0 HETATM 86 O UNK 0 -9.723 1.038 -1.489 0.00 0.00 O+0 HETATM 87 H UNK 0 15.265 -1.296 -3.369 0.00 0.00 H+0 HETATM 88 H UNK 0 16.291 -1.101 -1.868 0.00 0.00 H+0 HETATM 89 H UNK 0 16.195 0.266 -3.084 0.00 0.00 H+0 HETATM 90 H UNK 0 16.022 2.505 -1.975 0.00 0.00 H+0 HETATM 91 H UNK 0 16.906 2.576 0.436 0.00 0.00 H+0 HETATM 92 H UNK 0 17.815 1.420 -0.665 0.00 0.00 H+0 HETATM 93 H UNK 0 16.575 0.758 0.458 0.00 0.00 H+0 HETATM 94 H UNK 0 12.695 1.931 -1.033 0.00 0.00 H+0 HETATM 95 H UNK 0 14.508 2.361 1.187 0.00 0.00 H+0 HETATM 96 H UNK 0 14.000 0.648 1.275 0.00 0.00 H+0 HETATM 97 H UNK 0 12.024 3.011 1.181 0.00 0.00 H+0 HETATM 98 H UNK 0 12.640 2.200 2.707 0.00 0.00 H+0 HETATM 99 H UNK 0 10.543 1.411 2.194 0.00 0.00 H+0 HETATM 100 H UNK 0 11.686 0.066 2.003 0.00 0.00 H+0 HETATM 101 H UNK 0 10.485 1.507 -0.451 0.00 0.00 H+0 HETATM 102 H UNK 0 11.643 0.076 -0.362 0.00 0.00 H+0 HETATM 103 H UNK 0 10.126 -1.222 0.936 0.00 0.00 H+0 HETATM 104 H UNK 0 9.426 -0.771 -0.633 0.00 0.00 H+0 HETATM 105 H UNK 0 8.798 0.523 2.137 0.00 0.00 H+0 HETATM 106 H UNK 0 8.088 0.395 -1.517 0.00 0.00 H+0 HETATM 107 H UNK 0 6.359 0.526 -1.295 0.00 0.00 H+0 HETATM 108 H UNK 0 7.136 -1.070 -1.042 0.00 0.00 H+0 HETATM 109 H UNK 0 6.914 1.490 2.314 0.00 0.00 H+0 HETATM 110 H UNK 0 6.194 2.041 0.813 0.00 0.00 H+0 HETATM 111 H UNK 0 4.681 0.922 2.648 0.00 0.00 H+0 HETATM 112 H UNK 0 4.850 -1.332 3.092 0.00 0.00 H+0 HETATM 113 H UNK 0 6.401 -0.516 3.352 0.00 0.00 H+0 HETATM 114 H UNK 0 6.265 -1.558 1.918 0.00 0.00 H+0 HETATM 115 H UNK 0 3.438 -0.692 1.492 0.00 0.00 H+0 HETATM 116 H UNK 0 2.670 -2.487 0.967 0.00 0.00 H+0 HETATM 117 H UNK 0 3.689 -3.725 2.548 0.00 0.00 H+0 HETATM 118 H UNK 0 5.175 -3.776 1.587 0.00 0.00 H+0 HETATM 119 H UNK 0 3.945 -5.077 1.432 0.00 0.00 H+0 HETATM 120 H UNK 0 1.523 -3.787 -0.466 0.00 0.00 H+0 HETATM 121 H UNK 0 2.313 -3.990 -2.409 0.00 0.00 H+0 HETATM 122 H UNK 0 4.042 -7.179 -1.024 0.00 0.00 H+0 HETATM 123 H UNK 0 4.132 -5.802 -2.131 0.00 0.00 H+0 HETATM 124 H UNK 0 5.035 -5.781 -0.585 0.00 0.00 H+0 HETATM 125 H UNK 0 2.099 -7.339 0.144 0.00 0.00 H+0 HETATM 126 H UNK 0 1.265 -4.585 1.381 0.00 0.00 H+0 HETATM 127 H UNK 0 1.340 -6.098 2.276 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.921 -4.955 1.028 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.604 -6.439 2.798 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.066 -5.806 -1.175 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.216 -8.454 -1.037 0.00 0.00 H+0 HETATM 132 H UNK 0 0.436 -7.986 -1.455 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.035 -8.423 0.285 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.196 -6.228 -1.815 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.914 -4.930 0.602 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.358 -8.001 0.588 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.214 -8.056 -0.979 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.031 -6.395 1.472 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.328 -8.938 0.691 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.639 -5.538 -1.095 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.763 -7.641 -0.693 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.269 -8.113 -1.539 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.235 -6.755 -2.185 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.602 -4.866 1.200 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.909 -6.355 0.540 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.372 -5.196 -1.280 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.058 -3.928 -1.050 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.271 -2.910 0.746 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.472 -4.304 0.805 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.444 -3.798 -1.237 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.524 -1.830 -2.610 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.478 -3.342 -2.615 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.048 -1.914 -1.594 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.976 -1.337 -1.197 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.408 -2.402 -0.019 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.621 -0.886 0.076 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.516 -1.457 1.496 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.104 0.112 2.668 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.108 2.285 2.196 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.668 4.027 2.493 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.579 2.937 1.594 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.582 4.296 -0.550 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.674 8.510 0.817 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.104 7.494 1.304 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.697 10.355 -0.946 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.455 5.121 1.462 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.325 4.055 -0.008 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.241 6.128 -1.261 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.569 7.025 1.313 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.005 4.878 -1.128 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.114 6.557 -1.888 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.291 6.042 1.029 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.198 8.434 -0.513 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.172 7.037 0.399 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.687 7.229 -1.283 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.659 4.466 0.007 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.219 5.699 -2.504 0.00 0.00 H+0 HETATM 178 H UNK 0 0.386 5.833 0.635 0.00 0.00 H+0 HETATM 179 H UNK 0 1.930 6.506 -0.856 0.00 0.00 H+0 HETATM 180 H UNK 0 0.427 6.748 -1.770 0.00 0.00 H+0 HETATM 181 H UNK 0 1.424 5.326 -2.177 0.00 0.00 H+0 HETATM 182 H UNK 0 0.003 3.214 0.251 0.00 0.00 H+0 HETATM 183 H UNK 0 2.273 4.798 0.986 0.00 0.00 H+0 HETATM 184 H UNK 0 1.007 2.816 -1.945 0.00 0.00 H+0 HETATM 185 H UNK 0 3.259 3.770 -2.317 0.00 0.00 H+0 HETATM 186 H UNK 0 4.631 4.053 -0.024 0.00 0.00 H+0 HETATM 187 H UNK 0 3.985 2.447 1.596 0.00 0.00 H+0 HETATM 188 H UNK 0 2.320 0.817 0.351 0.00 0.00 H+0 HETATM 189 H UNK 0 2.489 0.684 -1.891 0.00 0.00 H+0 HETATM 190 H UNK 0 4.146 1.475 -1.924 0.00 0.00 H+0 HETATM 191 H UNK 0 3.945 -0.240 -1.602 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.187 4.010 0.961 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.450 3.441 -0.636 0.00 0.00 H+0 HETATM 194 H UNK 0 -11.526 2.474 -0.567 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.217 2.635 2.080 0.00 0.00 H+0 HETATM 196 H UNK 0 -11.108 0.086 -0.255 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.131 1.819 -1.921 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 CONECT 3 2 4 6 CONECT 4 3 5 90 CONECT 5 4 91 92 93 CONECT 6 3 7 94 CONECT 7 6 8 95 96 CONECT 8 7 9 97 98 CONECT 9 8 10 99 100 CONECT 10 9 11 101 102 CONECT 11 10 12 103 104 CONECT 12 11 13 105 CONECT 13 12 14 15 CONECT 14 13 106 107 108 CONECT 15 13 16 109 110 CONECT 16 15 17 18 111 CONECT 17 16 112 113 114 CONECT 18 16 19 80 115 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 116 CONECT 23 22 117 118 119 CONECT 24 22 25 26 120 CONECT 25 24 121 CONECT 26 24 27 28 CONECT 27 26 122 123 124 CONECT 28 26 29 125 CONECT 29 28 30 126 127 CONECT 30 29 31 32 128 CONECT 31 30 129 CONECT 32 30 33 34 130 CONECT 33 32 131 132 133 CONECT 34 32 35 36 134 CONECT 35 34 135 CONECT 36 34 37 136 137 CONECT 37 36 38 39 138 CONECT 38 37 139 CONECT 39 37 40 41 140 CONECT 40 39 141 142 143 CONECT 41 39 42 43 144 CONECT 42 41 145 CONECT 43 41 44 146 147 CONECT 44 43 45 148 149 CONECT 45 44 46 47 150 CONECT 46 45 151 152 153 CONECT 47 45 48 49 154 CONECT 48 47 155 CONECT 49 47 50 156 157 CONECT 50 49 51 52 85 CONECT 51 50 158 CONECT 52 50 53 CONECT 53 52 54 82 159 CONECT 54 53 55 160 161 CONECT 55 54 56 63 162 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 163 164 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 165 CONECT 63 55 64 166 167 CONECT 64 63 65 66 168 CONECT 65 64 169 CONECT 66 64 67 170 171 CONECT 67 66 68 69 172 CONECT 68 67 173 CONECT 69 67 70 174 175 CONECT 70 69 71 72 176 CONECT 71 70 177 CONECT 72 70 73 74 178 CONECT 73 72 179 180 181 CONECT 74 72 75 76 182 CONECT 75 74 183 CONECT 76 74 77 184 CONECT 77 76 78 185 CONECT 78 77 79 186 CONECT 79 78 80 187 CONECT 80 79 81 18 188 CONECT 81 80 189 190 191 CONECT 82 53 83 192 193 CONECT 83 82 84 85 194 CONECT 84 83 195 CONECT 85 83 86 50 196 CONECT 86 85 197 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 14 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 17 CONECT 113 17 CONECT 114 17 CONECT 115 18 CONECT 116 22 CONECT 117 23 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 25 CONECT 122 27 CONECT 123 27 CONECT 124 27 CONECT 125 28 CONECT 126 29 CONECT 127 29 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 33 CONECT 133 33 CONECT 134 34 CONECT 135 35 CONECT 136 36 CONECT 137 36 CONECT 138 37 CONECT 139 38 CONECT 140 39 CONECT 141 40 CONECT 142 40 CONECT 143 40 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 44 CONECT 150 45 CONECT 151 46 CONECT 152 46 CONECT 153 46 CONECT 154 47 CONECT 155 48 CONECT 156 49 CONECT 157 49 CONECT 158 51 CONECT 159 53 CONECT 160 54 CONECT 161 54 CONECT 162 55 CONECT 163 59 CONECT 164 59 CONECT 165 62 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 66 CONECT 172 67 CONECT 173 68 CONECT 174 69 CONECT 175 69 CONECT 176 70 CONECT 177 71 CONECT 178 72 CONECT 179 73 CONECT 180 73 CONECT 181 73 CONECT 182 74 CONECT 183 75 CONECT 184 76 CONECT 185 77 CONECT 186 78 CONECT 187 79 CONECT 188 80 CONECT 189 81 CONECT 190 81 CONECT 191 81 CONECT 192 82 CONECT 193 82 CONECT 194 83 CONECT 195 84 CONECT 196 85 CONECT 197 86 MASTER 0 0 0 0 0 0 0 0 197 0 396 0 END SMILES for NP0022865 (Malolactomycin A)[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[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])(O[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0022865 (Malolactomycin A)InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)29-45(68)27-44(67)28-46(84-57(79)33-56(77)78)30-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15-,20-16-,35-18+,37-22-/t36-,38+,39-,40+,41-,42+,43+,44-,45-,46-,47-,48+,49+,50-,51+,52-,53+,54-,55-,58-,59+,60+,63+/m0/s1 3D Structure for NP0022865 (Malolactomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H111N3O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1230.5820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1229.77609 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3S,5S,7S,9R,10S,11R,12Z,14Z,16R,17S,20R,21R,22Z,25S,26R,27R,29S,30S,31R,34S,35S,37R,38R,39S)-17-[(2S,4E)-10-[(E)-N',N''-dimethylcarbamimidamido]-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3S,5S,7S,9R,10S,11R,12Z,14Z,16R,17S,20R,21R,22Z,25S,26R,27R,29S,30S,31R,34S,35S,37R,38R,39S)-17-[(2S,4E)-10-[(E)-N',N''-dimethylcarbamimidamido]-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O)=NC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)29-45(68)27-44(67)28-46(84-57(79)33-56(77)78)30-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15-,20-16-,35-18+,37-22- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HCSHWQXRBDBMGW-QUGCTZCUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019841 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 20145102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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