Showing NP-Card for Trestatin A (NP0021903)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:09:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trestatin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trestatin A is found in Streptomyces. Trestatin A was first documented in 1983 (PMID: 6605334). Based on a literature review very few articles have been published on Trestatin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021903 (Trestatin A)
Mrv1652307042108023D
192200 0 0 0 0 999 V2000
1.3558 1.6095 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.1472 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2249 -0.1419 1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 0.5432 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4853 0.0860 0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 1.0592 1.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3475 1.4386 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9261 2.6081 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8205 3.7653 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 1.8037 0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 0.6577 1.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3924 0.7116 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0755 -0.2884 1.0587 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1043 -0.9124 1.9619 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5960 -2.0362 2.8074 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0048 -3.0292 2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6830 0.0855 2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3203 1.0462 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6719 0.7604 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5326 1.5474 2.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4986 2.3653 1.6372 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0543 3.7631 1.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8228 4.4720 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7257 1.6510 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1170 0.3424 0.8098 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2738 0.1326 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0905 -0.8887 -0.9094 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.0185 -1.8717 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3009 -1.5916 -1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.0164 -0.5898 -0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.1136 -1.0496 1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4320 -1.1294 -2.5062 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.3139 -1.9340 -3.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0847 -1.1562 -3.1566 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6519 -2.4692 -3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1320 -0.3361 -2.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.5804 0.9845 -2.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4949 0.1488 2.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7353 -1.2095 2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4241 0.5502 3.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6970 -0.5546 3.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7057 1.4697 0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7224 1.8575 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9310 0.3985 -0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1456 0.9311 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 0.7264 2.9074 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6970 -0.2579 3.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 0.4567 2.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6970 -0.9544 2.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 0.3509 -1.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1989 -0.0696 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.7619 -1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1054 -0.8335 -2.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -0.4843 -0.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1359 -1.6293 -0.5488 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3880 -2.4290 -1.6906 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1236 -1.7794 -2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 -1.6397 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 -0.9587 -4.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8018 0.1610 -3.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -2.1547 -1.7192 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4784 -1.0720 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8354 -0.7432 -0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0400 0.6187 -0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 0.9220 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9359 0.5590 -2.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2972 0.8482 -2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1801 0.4141 0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4892 0.4763 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3073 1.3072 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1787 0.4420 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8275 -0.3817 0.4424 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2543 -1.6680 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8970 0.4283 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7793 -0.3212 -1.0416 N 0 0 2 0 0 0 0 0 0 0 0 0
16.1332 -0.1657 -0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5465 -0.5999 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8431 -0.3620 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3641 -0.7554 2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8213 0.4383 2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6482 0.3024 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9925 0.1926 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4714 -0.4099 -1.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9995 0.3471 -2.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0760 -0.8702 -1.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9050 -2.2506 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2640 1.5995 -0.9277 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2219 2.6023 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2254 2.2123 -0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5706 3.2897 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6803 -0.8710 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3043 -2.0093 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1964 -1.0755 0.7084 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4364 -0.2163 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6307 -3.2492 -0.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4151 -4.4287 -0.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -3.6397 -1.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6609 -4.3183 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 2.0469 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 1.8165 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 2.2366 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -0.3094 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 1.5929 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 1.9862 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 0.6031 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 2.4341 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 2.7999 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 4.5330 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6649 -0.2196 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3923 -0.9762 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8641 -1.3820 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9485 -1.7665 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5032 -2.5386 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5217 -3.6945 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3482 1.9531 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9771 2.2110 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4436 2.4547 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9345 4.2980 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2385 3.8957 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1229 3.8873 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3568 -0.3857 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0767 -1.2986 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8874 -2.5365 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0600 -0.5306 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6062 0.4259 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9073 -0.2866 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8145 -0.0820 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9071 -1.3721 -3.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1783 -0.6776 -4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3567 -3.0386 -3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1311 -0.3647 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8314 1.5939 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4474 0.6700 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6261 -1.4654 3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8605 0.9947 4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4640 -1.1722 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 2.3907 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2735 2.3757 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6295 -0.3610 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 0.2172 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 1.7514 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -0.0717 4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 0.7177 3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 -1.2390 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 1.2846 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -0.5403 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3717 -1.6249 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 0.2408 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -1.4617 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 -2.8697 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 -1.3736 -3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 -1.6528 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -0.6448 -4.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6059 0.3029 -4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -2.5085 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4751 -1.3808 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3893 2.0709 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 1.1686 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8260 -0.4850 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6788 0.3338 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0307 1.1702 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8156 1.9053 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0453 -0.6334 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4130 -2.3884 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6380 -1.5808 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0325 -2.1565 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4649 0.9159 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6776 -0.1529 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4190 0.9300 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9619 -1.0741 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5491 -1.1175 2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2027 -1.4726 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0669 1.0872 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4230 1.3939 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5764 0.2345 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1008 -1.3444 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3472 0.3737 -3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7581 -0.5817 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6693 -2.3924 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9446 1.2275 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2442 3.2106 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8107 2.7372 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7609 3.4625 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8608 -0.8951 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -2.7139 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8690 -2.0945 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8253 0.6874 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -3.0105 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 -5.1165 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -4.2819 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 -3.6968 0.1787 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
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30 31 1 0 0 0 0
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32 33 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 1 0 0 0 0
25 38 1 0 0 0 0
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38 40 1 0 0 0 0
40 41 1 0 0 0 0
18 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
11 46 1 0 0 0 0
46 47 1 0 0 0 0
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48 49 1 0 0 0 0
4 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 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
58 59 1 0 0 0 0
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74 87 1 0 0 0 0
87 88 1 0 0 0 0
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89 90 1 0 0 0 0
68 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
61 95 1 0 0 0 0
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95 97 1 0 0 0 0
97 98 1 0 0 0 0
54 2 1 0 0 0 0
97 56 1 0 0 0 0
48 6 1 0 0 0 0
93 63 1 0 0 0 0
44 13 1 0 0 0 0
89 70 1 0 0 0 0
40 20 1 0 0 0 0
85 76 1 0 0 0 0
36 27 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 1 0 0 0
4103 1 6 0 0 0
6104 1 1 0 0 0
7105 1 6 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
9108 1 0 0 0 0
11109 1 6 0 0 0
13110 1 6 0 0 0
14111 1 6 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
16114 1 0 0 0 0
18115 1 1 0 0 0
20116 1 1 0 0 0
21117 1 1 0 0 0
22118 1 0 0 0 0
22119 1 0 0 0 0
23120 1 0 0 0 0
25121 1 6 0 0 0
27122 1 1 0 0 0
29123 1 6 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
32127 1 1 0 0 0
33128 1 0 0 0 0
34129 1 6 0 0 0
35130 1 0 0 0 0
36131 1 6 0 0 0
37132 1 0 0 0 0
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48143 1 1 0 0 0
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50145 1 6 0 0 0
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56151 1 6 0 0 0
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59154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 6 0 0 0
63157 1 6 0 0 0
65158 1 6 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
67161 1 0 0 0 0
68162 1 1 0 0 0
70163 1 1 0 0 0
72164 1 6 0 0 0
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73166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 1 0 0 0
75169 1 0 0 0 0
76170 1 1 0 0 0
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79173 1 0 0 0 0
80174 1 0 0 0 0
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88182 1 0 0 0 0
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93187 1 1 0 0 0
94188 1 0 0 0 0
95189 1 1 0 0 0
96190 1 0 0 0 0
97191 1 6 0 0 0
98192 1 0 0 0 0
M END
3D MOL for NP0021903 (Trestatin A)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
1.3558 1.6095 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.1472 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2249 -0.1419 1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 0.5432 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4853 0.0860 0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 1.0592 1.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3475 1.4386 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9261 2.6081 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 3.7653 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 1.8037 0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 0.6577 1.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.2972 0.8482 -2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.4892 0.4763 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3073 1.3072 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1787 0.4420 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.2543 -1.6680 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8970 0.4283 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7793 -0.3212 -1.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1332 -0.1657 -0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.8431 -0.3620 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3641 -0.7554 2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8213 0.4383 2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.9925 0.1926 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.2219 2.6023 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8637 0.2408 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6059 0.3029 -4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -2.5085 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4751 -1.3808 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3893 2.0709 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 1.1686 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8260 -0.4850 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6788 0.3338 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0307 1.1702 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8156 1.9053 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0453 -0.6334 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4130 -2.3884 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6380 -1.5808 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0325 -2.1565 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4649 0.9159 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.0669 1.0872 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9825 -3.6968 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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42 44 1 0
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91185 1 1
92186 1 0
93187 1 1
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95189 1 1
96190 1 0
97191 1 6
98192 1 0
M END
3D SDF for NP0021903 (Trestatin A)
Mrv1652307042108023D
192200 0 0 0 0 999 V2000
1.3558 1.6095 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.1472 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2249 -0.1419 1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 0.5432 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4853 0.0860 0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 1.0592 1.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3475 1.4386 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9261 2.6081 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8205 3.7653 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 1.8037 0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 0.6577 1.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3924 0.7116 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0755 -0.2884 1.0587 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1043 -0.9124 1.9619 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5960 -2.0362 2.8074 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0048 -3.0292 2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6830 0.0855 2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3203 1.0462 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6719 0.7604 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5326 1.5474 2.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4986 2.3653 1.6372 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0543 3.7631 1.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8228 4.4720 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7257 1.6510 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1170 0.3424 0.8098 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2738 0.1326 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0905 -0.8887 -0.9094 C 0 0 1 0 0 0 0 0 0 0 0 0
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-14.4949 0.1488 2.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.4241 0.5502 3.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6970 -0.5546 3.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7057 1.4697 0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7224 1.8575 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9310 0.3985 -0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1456 0.9311 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 0.7264 2.9074 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6970 -0.2579 3.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 0.4567 2.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0112 0.3509 -1.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1989 -0.0696 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.7619 -1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1054 -0.8335 -2.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -0.4843 -0.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1359 -1.6293 -0.5488 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3880 -2.4290 -1.6906 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1236 -1.7794 -2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 -1.6397 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 -0.9587 -4.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8018 0.1610 -3.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -2.1547 -1.7192 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4784 -1.0720 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8354 -0.7432 -0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0400 0.6187 -0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 0.9220 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9359 0.5590 -2.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2972 0.8482 -2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1801 0.4141 0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4892 0.4763 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3073 1.3072 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1787 0.4420 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8275 -0.3817 0.4424 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2543 -1.6680 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8970 0.4283 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7793 -0.3212 -1.0416 N 0 0 2 0 0 0 0 0 0 0 0 0
16.1332 -0.1657 -0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5465 -0.5999 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8431 -0.3620 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3641 -0.7554 2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8213 0.4383 2.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6482 0.3024 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9925 0.1926 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4714 -0.4099 -1.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9995 0.3471 -2.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0760 -0.8702 -1.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9050 -2.2506 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2640 1.5995 -0.9277 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2219 2.6023 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2254 2.2123 -0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5706 3.2897 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6803 -0.8710 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3043 -2.0093 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1964 -1.0755 0.7084 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4364 -0.2163 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6307 -3.2492 -0.9211 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4151 -4.4287 -0.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -3.6397 -1.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6609 -4.3183 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 2.0469 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 1.8165 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 2.2366 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -0.3094 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 1.5929 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 1.9862 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 0.6031 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 2.4341 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 2.7999 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 4.5330 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6649 -0.2196 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3923 -0.9762 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8641 -1.3820 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9485 -1.7665 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5032 -2.5386 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5217 -3.6945 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3482 1.9531 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9771 2.2110 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4436 2.4547 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9345 4.2980 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2385 3.8957 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1229 3.8873 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3568 -0.3857 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0767 -1.2986 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8874 -2.5365 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0600 -0.5306 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6062 0.4259 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9073 -0.2866 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8145 -0.0820 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9071 -1.3721 -3.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1783 -0.6776 -4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3567 -3.0386 -3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1311 -0.3647 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8314 1.5939 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4474 0.6700 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6261 -1.4654 3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8605 0.9947 4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4640 -1.1722 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 2.3907 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2735 2.3757 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6295 -0.3610 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 0.2172 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 1.7514 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2693 -0.0717 4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 0.7177 3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7722 -1.2390 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 1.2846 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -0.5403 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 -1.7000 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 -1.6249 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 0.2408 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -1.4617 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 -2.8697 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 -1.3736 -3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 -1.6528 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -0.6448 -4.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6059 0.3029 -4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -2.5085 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4751 -1.3808 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3893 2.0709 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 1.1686 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8260 -0.4850 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6788 0.3338 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0307 1.1702 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8156 1.9053 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0453 -0.6334 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4130 -2.3884 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6380 -1.5808 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0325 -2.1565 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4649 0.9159 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6776 -0.1529 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4190 0.9300 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9619 -1.0741 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5491 -1.1175 2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2027 -1.4726 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0669 1.0872 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4230 1.3939 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5764 0.2345 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1008 -1.3444 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3472 0.3737 -3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7581 -0.5817 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6693 -2.3924 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9446 1.2275 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2442 3.2106 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8107 2.7372 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7609 3.4625 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8608 -0.8951 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3173 -2.7139 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8690 -2.0945 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8253 0.6874 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -3.0105 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 -5.1165 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 -4.2819 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 -3.6968 0.1787 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 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
29 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
25 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
18 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
11 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
4 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 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
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 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
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 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
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
81 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
74 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
68 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
61 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
54 2 1 0 0 0 0
97 56 1 0 0 0 0
48 6 1 0 0 0 0
93 63 1 0 0 0 0
44 13 1 0 0 0 0
89 70 1 0 0 0 0
40 20 1 0 0 0 0
85 76 1 0 0 0 0
36 27 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 1 0 0 0
4103 1 6 0 0 0
6104 1 1 0 0 0
7105 1 6 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
9108 1 0 0 0 0
11109 1 6 0 0 0
13110 1 6 0 0 0
14111 1 6 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
16114 1 0 0 0 0
18115 1 1 0 0 0
20116 1 1 0 0 0
21117 1 1 0 0 0
22118 1 0 0 0 0
22119 1 0 0 0 0
23120 1 0 0 0 0
25121 1 6 0 0 0
27122 1 1 0 0 0
29123 1 6 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
32127 1 1 0 0 0
33128 1 0 0 0 0
34129 1 6 0 0 0
35130 1 0 0 0 0
36131 1 6 0 0 0
37132 1 0 0 0 0
38133 1 1 0 0 0
39134 1 0 0 0 0
40135 1 1 0 0 0
41136 1 0 0 0 0
42137 1 1 0 0 0
43138 1 0 0 0 0
44139 1 6 0 0 0
45140 1 0 0 0 0
46141 1 1 0 0 0
47142 1 0 0 0 0
48143 1 1 0 0 0
49144 1 0 0 0 0
50145 1 6 0 0 0
51146 1 0 0 0 0
52147 1 1 0 0 0
53148 1 0 0 0 0
54149 1 6 0 0 0
55150 1 0 0 0 0
56151 1 6 0 0 0
57152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 6 0 0 0
63157 1 6 0 0 0
65158 1 6 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
67161 1 0 0 0 0
68162 1 1 0 0 0
70163 1 1 0 0 0
72164 1 6 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 1 0 0 0
75169 1 0 0 0 0
76170 1 1 0 0 0
77171 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
80174 1 0 0 0 0
81175 1 6 0 0 0
82176 1 0 0 0 0
83177 1 1 0 0 0
84178 1 0 0 0 0
85179 1 6 0 0 0
86180 1 0 0 0 0
87181 1 6 0 0 0
88182 1 0 0 0 0
89183 1 1 0 0 0
90184 1 0 0 0 0
91185 1 1 0 0 0
92186 1 0 0 0 0
93187 1 1 0 0 0
94188 1 0 0 0 0
95189 1 1 0 0 0
96190 1 0 0 0 0
97191 1 6 0 0 0
98192 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021903
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]9([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)31(72)26(16)67)29(70)38(79)50(86-12)94-46-19(8-62)89-52(41(82)34(46)75)93-45-15(6-60)4-17(27(68)33(45)74)58-24-13(2)87-51(39(80)30(24)71)95-47-20(9-63)90-53(42(83)35(47)76)96-48-21(10-64)91-54(43(84)36(48)77)97-49-22(11-65)92-56(44(85)37(49)78)98-55-40(81)32(73)28(69)18(7-61)88-55/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18+,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1
> <INCHI_KEY>
PYVAAPGPTLLDGV-FTLKKVDPSA-N
> <FORMULA>
C56H94N2O40
> <MOLECULAR_WEIGHT>
1435.342
> <EXACT_MASS>
1434.538285835
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
138.90919523952854
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-{[(2R,3S,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3S,4R,5R,6S)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.56
> <JCHEM_LOGP>
-15.838249786666667
> <ALOGPS_LOGS>
-1.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.978772498571772
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.598473600756007
> <JCHEM_PKA_STRONGEST_BASIC>
7.508021307962345
> <JCHEM_POLAR_SURFACE_AREA>
690.2600000000003
> <JCHEM_REFRACTIVITY>
304.108
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.35e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-2-{[(2R,3S,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3S,4R,5R,6S)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021903 (Trestatin A)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
1.3558 1.6095 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.1472 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2249 -0.1419 1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 0.5432 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4853 0.0860 0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 1.0592 1.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3475 1.4386 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9261 2.6081 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 3.7653 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 1.8037 0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021903 (Trestatin 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 1.356 1.609 0.559 0.00 0.00 C+0 HETATM 2 C UNK 0 1.054 0.147 0.635 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.225 -0.142 1.117 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.212 0.543 0.391 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.485 0.086 0.685 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.288 1.059 1.323 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.348 1.439 0.352 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.926 2.608 -0.527 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.821 3.765 0.274 0.00 0.00 O+0 HETATM 10 O UNK 0 -5.570 1.804 0.895 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.029 0.658 1.631 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.392 0.712 1.756 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.075 -0.288 1.059 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.104 -0.912 1.962 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.596 -2.036 2.807 0.00 0.00 C+0 HETATM 16 O UNK 0 -8.005 -3.029 2.008 0.00 0.00 O+0 HETATM 17 O UNK 0 -9.683 0.086 2.691 0.00 0.00 O+0 HETATM 18 C UNK 0 -10.320 1.046 1.950 0.00 0.00 C+0 HETATM 19 O UNK 0 -11.672 0.760 1.732 0.00 0.00 O+0 HETATM 20 C UNK 0 -12.533 1.547 2.479 0.00 0.00 C+0 HETATM 21 C UNK 0 -13.499 2.365 1.637 0.00 0.00 C+0 HETATM 22 C UNK 0 -13.054 3.763 1.385 0.00 0.00 C+0 HETATM 23 O UNK 0 -12.823 4.472 2.573 0.00 0.00 O+0 HETATM 24 O UNK 0 -13.726 1.651 0.492 0.00 0.00 O+0 HETATM 25 C UNK 0 -14.117 0.342 0.810 0.00 0.00 C+0 HETATM 26 O UNK 0 -15.274 0.133 0.024 0.00 0.00 O+0 HETATM 27 C UNK 0 -15.091 -0.889 -0.909 0.00 0.00 C+0 HETATM 28 O UNK 0 -16.018 -1.872 -0.685 0.00 0.00 O+0 HETATM 29 C UNK 0 -17.301 -1.592 -1.088 0.00 0.00 C+0 HETATM 30 C UNK 0 -18.016 -0.590 -0.193 0.00 0.00 C+0 HETATM 31 O UNK 0 -18.114 -1.050 1.108 0.00 0.00 O+0 HETATM 32 C UNK 0 -17.432 -1.129 -2.506 0.00 0.00 C+0 HETATM 33 O UNK 0 -18.314 -1.934 -3.247 0.00 0.00 O+0 HETATM 34 C UNK 0 -16.085 -1.156 -3.157 0.00 0.00 C+0 HETATM 35 O UNK 0 -15.652 -2.469 -3.305 0.00 0.00 O+0 HETATM 36 C UNK 0 -15.132 -0.336 -2.327 0.00 0.00 C+0 HETATM 37 O UNK 0 -15.580 0.985 -2.350 0.00 0.00 O+0 HETATM 38 C UNK 0 -14.495 0.149 2.239 0.00 0.00 C+0 HETATM 39 O UNK 0 -14.735 -1.210 2.433 0.00 0.00 O+0 HETATM 40 C UNK 0 -13.424 0.550 3.234 0.00 0.00 C+0 HETATM 41 O UNK 0 -12.697 -0.555 3.609 0.00 0.00 O+0 HETATM 42 C UNK 0 -9.706 1.470 0.679 0.00 0.00 C+0 HETATM 43 O UNK 0 -10.722 1.857 -0.222 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.931 0.399 -0.045 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.146 0.931 -1.036 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.242 0.726 2.907 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.697 -0.258 3.771 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.795 0.457 2.572 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.697 -0.954 2.475 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.011 0.351 -1.091 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.199 -0.070 -1.726 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.010 -0.762 -1.367 0.00 0.00 C+0 HETATM 53 O UNK 0 0.105 -0.834 -2.749 0.00 0.00 O+0 HETATM 54 C UNK 0 1.314 -0.484 -0.721 0.00 0.00 C+0 HETATM 55 N UNK 0 2.136 -1.629 -0.549 0.00 0.00 N+0 HETATM 56 C UNK 0 2.388 -2.429 -1.691 0.00 0.00 C+0 HETATM 57 C UNK 0 3.124 -1.779 -2.798 0.00 0.00 C+0 HETATM 58 C UNK 0 4.444 -1.640 -2.843 0.00 0.00 C+0 HETATM 59 C UNK 0 5.088 -0.959 -4.025 0.00 0.00 C+0 HETATM 60 O UNK 0 5.802 0.161 -3.674 0.00 0.00 O+0 HETATM 61 C UNK 0 5.259 -2.155 -1.719 0.00 0.00 C+0 HETATM 62 O UNK 0 5.478 -1.072 -0.866 0.00 0.00 O+0 HETATM 63 C UNK 0 6.835 -0.743 -0.747 0.00 0.00 C+0 HETATM 64 O UNK 0 7.040 0.619 -0.849 0.00 0.00 O+0 HETATM 65 C UNK 0 8.363 0.922 -0.843 0.00 0.00 C+0 HETATM 66 C UNK 0 8.936 0.559 -2.209 0.00 0.00 C+0 HETATM 67 O UNK 0 10.297 0.848 -2.272 0.00 0.00 O+0 HETATM 68 C UNK 0 9.180 0.414 0.303 0.00 0.00 C+0 HETATM 69 O UNK 0 10.489 0.476 -0.021 0.00 0.00 O+0 HETATM 70 C UNK 0 11.307 1.307 0.662 0.00 0.00 C+0 HETATM 71 O UNK 0 12.179 0.442 1.396 0.00 0.00 O+0 HETATM 72 C UNK 0 12.828 -0.382 0.442 0.00 0.00 C+0 HETATM 73 C UNK 0 13.254 -1.668 1.039 0.00 0.00 C+0 HETATM 74 C UNK 0 13.897 0.428 -0.212 0.00 0.00 C+0 HETATM 75 N UNK 0 14.779 -0.321 -1.042 0.00 0.00 N+0 HETATM 76 C UNK 0 16.133 -0.166 -0.676 0.00 0.00 C+0 HETATM 77 C UNK 0 16.547 -0.600 0.668 0.00 0.00 C+0 HETATM 78 C UNK 0 17.843 -0.362 0.969 0.00 0.00 C+0 HETATM 79 C UNK 0 18.364 -0.755 2.286 0.00 0.00 C+0 HETATM 80 O UNK 0 18.821 0.438 2.895 0.00 0.00 O+0 HETATM 81 C UNK 0 18.648 0.302 -0.093 0.00 0.00 C+0 HETATM 82 O UNK 0 19.992 0.193 0.261 0.00 0.00 O+0 HETATM 83 C UNK 0 18.471 -0.410 -1.403 0.00 0.00 C+0 HETATM 84 O UNK 0 19.000 0.347 -2.427 0.00 0.00 O+0 HETATM 85 C UNK 0 17.076 -0.870 -1.653 0.00 0.00 C+0 HETATM 86 O UNK 0 16.905 -2.251 -1.464 0.00 0.00 O+0 HETATM 87 C UNK 0 13.264 1.599 -0.928 0.00 0.00 C+0 HETATM 88 O UNK 0 14.222 2.602 -1.178 0.00 0.00 O+0 HETATM 89 C UNK 0 12.225 2.212 -0.061 0.00 0.00 C+0 HETATM 90 O UNK 0 11.571 3.290 -0.683 0.00 0.00 O+0 HETATM 91 C UNK 0 8.680 -0.871 0.897 0.00 0.00 C+0 HETATM 92 O UNK 0 9.304 -2.009 0.388 0.00 0.00 O+0 HETATM 93 C UNK 0 7.196 -1.075 0.708 0.00 0.00 C+0 HETATM 94 O UNK 0 6.436 -0.216 1.493 0.00 0.00 O+0 HETATM 95 C UNK 0 4.631 -3.249 -0.921 0.00 0.00 C+0 HETATM 96 O UNK 0 5.415 -4.429 -0.990 0.00 0.00 O+0 HETATM 97 C UNK 0 3.249 -3.640 -1.297 0.00 0.00 C+0 HETATM 98 O UNK 0 2.661 -4.318 -0.230 0.00 0.00 O+0 HETATM 99 H UNK 0 1.272 2.047 -0.458 0.00 0.00 H+0 HETATM 100 H UNK 0 2.417 1.817 0.885 0.00 0.00 H+0 HETATM 101 H UNK 0 0.729 2.237 1.233 0.00 0.00 H+0 HETATM 102 H UNK 0 1.753 -0.309 1.358 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.117 1.593 0.679 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.680 1.986 1.498 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.583 0.603 -0.368 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.029 2.434 -1.111 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.767 2.800 -1.226 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.561 4.533 -0.306 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.665 -0.220 1.041 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.392 -0.976 0.561 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.864 -1.382 1.258 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.949 -1.767 3.635 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.503 -2.539 3.251 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.522 -3.695 2.531 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.348 1.953 2.650 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.977 2.211 3.136 0.00 0.00 H+0 HETATM 117 H UNK 0 -14.444 2.455 2.260 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.934 4.298 0.915 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.239 3.896 0.665 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.123 3.887 3.322 0.00 0.00 H+0 HETATM 121 H UNK 0 -13.357 -0.386 0.479 0.00 0.00 H+0 HETATM 122 H UNK 0 -14.077 -1.299 -0.759 0.00 0.00 H+0 HETATM 123 H UNK 0 -17.887 -2.537 -0.987 0.00 0.00 H+0 HETATM 124 H UNK 0 -19.060 -0.531 -0.601 0.00 0.00 H+0 HETATM 125 H UNK 0 -17.606 0.426 -0.286 0.00 0.00 H+0 HETATM 126 H UNK 0 -17.907 -0.287 1.722 0.00 0.00 H+0 HETATM 127 H UNK 0 -17.814 -0.082 -2.573 0.00 0.00 H+0 HETATM 128 H UNK 0 -18.907 -1.372 -3.809 0.00 0.00 H+0 HETATM 129 H UNK 0 -16.178 -0.678 -4.159 0.00 0.00 H+0 HETATM 130 H UNK 0 -16.357 -3.039 -3.692 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.131 -0.365 -2.803 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.831 1.594 -2.412 0.00 0.00 H+0 HETATM 133 H UNK 0 -15.447 0.670 2.480 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.626 -1.465 3.384 0.00 0.00 H+0 HETATM 135 H UNK 0 -13.861 0.995 4.138 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.464 -1.172 2.849 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.105 2.391 0.831 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.274 2.376 -0.932 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.630 -0.361 -0.397 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.719 0.217 -1.541 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.356 1.751 3.364 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.269 -0.072 4.658 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.142 0.718 3.447 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.772 -1.239 2.628 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.699 1.285 -1.593 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.025 -0.540 -2.568 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.463 -1.700 -0.973 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.372 -1.625 -3.097 0.00 0.00 H+0 HETATM 149 H UNK 0 1.864 0.241 -1.355 0.00 0.00 H+0 HETATM 150 H UNK 0 2.934 -1.462 0.064 0.00 0.00 H+0 HETATM 151 H UNK 0 1.437 -2.870 -2.110 0.00 0.00 H+0 HETATM 152 H UNK 0 2.576 -1.374 -3.661 0.00 0.00 H+0 HETATM 153 H UNK 0 5.753 -1.653 -4.564 0.00 0.00 H+0 HETATM 154 H UNK 0 4.300 -0.645 -4.730 0.00 0.00 H+0 HETATM 155 H UNK 0 6.606 0.303 -4.242 0.00 0.00 H+0 HETATM 156 H UNK 0 6.259 -2.509 -2.075 0.00 0.00 H+0 HETATM 157 H UNK 0 7.475 -1.381 -1.351 0.00 0.00 H+0 HETATM 158 H UNK 0 8.389 2.071 -0.876 0.00 0.00 H+0 HETATM 159 H UNK 0 8.456 1.169 -3.009 0.00 0.00 H+0 HETATM 160 H UNK 0 8.826 -0.485 -2.485 0.00 0.00 H+0 HETATM 161 H UNK 0 10.679 0.334 -3.028 0.00 0.00 H+0 HETATM 162 H UNK 0 9.031 1.170 1.141 0.00 0.00 H+0 HETATM 163 H UNK 0 10.816 1.905 1.479 0.00 0.00 H+0 HETATM 164 H UNK 0 12.045 -0.633 -0.335 0.00 0.00 H+0 HETATM 165 H UNK 0 12.413 -2.388 1.090 0.00 0.00 H+0 HETATM 166 H UNK 0 13.638 -1.581 2.087 0.00 0.00 H+0 HETATM 167 H UNK 0 14.033 -2.156 0.408 0.00 0.00 H+0 HETATM 168 H UNK 0 14.465 0.916 0.653 0.00 0.00 H+0 HETATM 169 H UNK 0 14.678 -0.153 -2.055 0.00 0.00 H+0 HETATM 170 H UNK 0 16.419 0.930 -0.796 0.00 0.00 H+0 HETATM 171 H UNK 0 15.962 -1.074 1.429 0.00 0.00 H+0 HETATM 172 H UNK 0 17.549 -1.117 2.917 0.00 0.00 H+0 HETATM 173 H UNK 0 19.203 -1.473 2.226 0.00 0.00 H+0 HETATM 174 H UNK 0 18.067 1.087 2.870 0.00 0.00 H+0 HETATM 175 H UNK 0 18.423 1.394 -0.150 0.00 0.00 H+0 HETATM 176 H UNK 0 20.576 0.235 -0.535 0.00 0.00 H+0 HETATM 177 H UNK 0 19.101 -1.344 -1.322 0.00 0.00 H+0 HETATM 178 H UNK 0 18.347 0.374 -3.183 0.00 0.00 H+0 HETATM 179 H UNK 0 16.758 -0.582 -2.674 0.00 0.00 H+0 HETATM 180 H UNK 0 16.669 -2.392 -0.521 0.00 0.00 H+0 HETATM 181 H UNK 0 12.945 1.228 -1.908 0.00 0.00 H+0 HETATM 182 H UNK 0 14.244 3.211 -0.401 0.00 0.00 H+0 HETATM 183 H UNK 0 12.811 2.737 0.765 0.00 0.00 H+0 HETATM 184 H UNK 0 10.761 3.462 -0.113 0.00 0.00 H+0 HETATM 185 H UNK 0 8.861 -0.895 1.997 0.00 0.00 H+0 HETATM 186 H UNK 0 9.317 -2.714 1.070 0.00 0.00 H+0 HETATM 187 H UNK 0 6.869 -2.095 0.910 0.00 0.00 H+0 HETATM 188 H UNK 0 6.825 0.687 1.390 0.00 0.00 H+0 HETATM 189 H UNK 0 4.609 -3.010 0.179 0.00 0.00 H+0 HETATM 190 H UNK 0 5.019 -5.117 -0.419 0.00 0.00 H+0 HETATM 191 H UNK 0 3.301 -4.282 -2.208 0.00 0.00 H+0 HETATM 192 H UNK 0 1.982 -3.697 0.179 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 54 102 CONECT 3 2 4 CONECT 4 3 5 50 103 CONECT 5 4 6 CONECT 6 5 7 48 104 CONECT 7 6 8 10 105 CONECT 8 7 9 106 107 CONECT 9 8 108 CONECT 10 7 11 CONECT 11 10 12 46 109 CONECT 12 11 13 CONECT 13 12 14 44 110 CONECT 14 13 15 17 111 CONECT 15 14 16 112 113 CONECT 16 15 114 CONECT 17 14 18 CONECT 18 17 19 42 115 CONECT 19 18 20 CONECT 20 19 21 40 116 CONECT 21 20 22 24 117 CONECT 22 21 23 118 119 CONECT 23 22 120 CONECT 24 21 25 CONECT 25 24 26 38 121 CONECT 26 25 27 CONECT 27 26 28 36 122 CONECT 28 27 29 CONECT 29 28 30 32 123 CONECT 30 29 31 124 125 CONECT 31 30 126 CONECT 32 29 33 34 127 CONECT 33 32 128 CONECT 34 32 35 36 129 CONECT 35 34 130 CONECT 36 34 37 27 131 CONECT 37 36 132 CONECT 38 25 39 40 133 CONECT 39 38 134 CONECT 40 38 41 20 135 CONECT 41 40 136 CONECT 42 18 43 44 137 CONECT 43 42 138 CONECT 44 42 45 13 139 CONECT 45 44 140 CONECT 46 11 47 48 141 CONECT 47 46 142 CONECT 48 46 49 6 143 CONECT 49 48 144 CONECT 50 4 51 52 145 CONECT 51 50 146 CONECT 52 50 53 54 147 CONECT 53 52 148 CONECT 54 52 55 2 149 CONECT 55 54 56 150 CONECT 56 55 57 97 151 CONECT 57 56 58 152 CONECT 58 57 59 61 CONECT 59 58 60 153 154 CONECT 60 59 155 CONECT 61 58 62 95 156 CONECT 62 61 63 CONECT 63 62 64 93 157 CONECT 64 63 65 CONECT 65 64 66 68 158 CONECT 66 65 67 159 160 CONECT 67 66 161 CONECT 68 65 69 91 162 CONECT 69 68 70 CONECT 70 69 71 89 163 CONECT 71 70 72 CONECT 72 71 73 74 164 CONECT 73 72 165 166 167 CONECT 74 72 75 87 168 CONECT 75 74 76 169 CONECT 76 75 77 85 170 CONECT 77 76 78 171 CONECT 78 77 79 81 CONECT 79 78 80 172 173 CONECT 80 79 174 CONECT 81 78 82 83 175 CONECT 82 81 176 CONECT 83 81 84 85 177 CONECT 84 83 178 CONECT 85 83 86 76 179 CONECT 86 85 180 CONECT 87 74 88 89 181 CONECT 88 87 182 CONECT 89 87 90 70 183 CONECT 90 89 184 CONECT 91 68 92 93 185 CONECT 92 91 186 CONECT 93 91 94 63 187 CONECT 94 93 188 CONECT 95 61 96 97 189 CONECT 96 95 190 CONECT 97 95 98 56 191 CONECT 98 97 192 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 4 CONECT 104 6 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 9 CONECT 109 11 CONECT 110 13 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 16 CONECT 115 18 CONECT 116 20 CONECT 117 21 CONECT 118 22 CONECT 119 22 CONECT 120 23 CONECT 121 25 CONECT 122 27 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 32 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 37 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 48 CONECT 144 49 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 53 CONECT 149 54 CONECT 150 55 CONECT 151 56 CONECT 152 57 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 63 CONECT 158 65 CONECT 159 66 CONECT 160 66 CONECT 161 67 CONECT 162 68 CONECT 163 70 CONECT 164 72 CONECT 165 73 CONECT 166 73 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 79 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 CONECT 179 85 CONECT 180 86 CONECT 181 87 CONECT 182 88 CONECT 183 89 CONECT 184 90 CONECT 185 91 CONECT 186 92 CONECT 187 93 CONECT 188 94 CONECT 189 95 CONECT 190 96 CONECT 191 97 CONECT 192 98 MASTER 0 0 0 0 0 0 0 0 192 0 400 0 END SMILES for NP0021903 (Trestatin A)[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]9([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])O[C@]8([H])C([H])([H])O[H])O[C@]7([H])C([H])([H])O[H])O[C@@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021903 (Trestatin A)InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)31(72)26(16)67)29(70)38(79)50(86-12)94-46-19(8-62)89-52(41(82)34(46)75)93-45-15(6-60)4-17(27(68)33(45)74)58-24-13(2)87-51(39(80)30(24)71)95-47-20(9-63)90-53(42(83)35(47)76)96-48-21(10-64)91-54(43(84)36(48)77)97-49-22(11-65)92-56(44(85)37(49)78)98-55-40(81)32(73)28(69)18(7-61)88-55/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18+,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1 3D Structure for NP0021903 (Trestatin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H94N2O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1435.3420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1434.53829 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,6S)-2-{[(2R,3S,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3S,4R,5R,6S)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,6S)-2-{[(2R,3S,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-5-{[(2R,3S,4R,5R,6S)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@H](CO)O[C@H](O[C@H]6[C@@H](CO)O[C@H](O[C@H]7[C@@H](CO)O[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)31(72)26(16)67)29(70)38(79)50(86-12)94-46-19(8-62)89-52(41(82)34(46)75)93-45-15(6-60)4-17(27(68)33(45)74)58-24-13(2)87-51(39(80)30(24)71)95-47-20(9-63)90-53(42(83)35(47)76)96-48-21(10-64)91-54(43(84)36(48)77)97-49-22(11-65)92-56(44(85)37(49)78)98-55-40(81)32(73)28(69)18(7-61)88-55/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18+,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PYVAAPGPTLLDGV-FTLKKVDPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA020938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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