Showing NP-Card for De-N-methylpamamycin-593B (NP0001664)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-09-23 02:00:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-08-10 02:56:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0001664 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | De-N-methylpamamycin-593B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | De-N-methylpamamycin-593B is found in Streptomyces alboniger and Streptomyces alboniger IFO 12738. It was first documented in 1999 (PMID: 10348051). Based on a literature review very few articles have been published on (1R,2R,5S,7S,10R,11S,14R,16S)-2-ethyl-11-methyl-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0001664 (De-N-methylpamamycin-593B)Mrv1652307012117053D 101104 0 0 0 0 999 V2000 -6.8570 -0.5789 -3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6591 -1.1540 -2.5812 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6633 -0.8449 -1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6448 0.6429 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6485 0.9367 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2847 -0.2422 1.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4237 0.2413 2.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9789 0.2471 3.4757 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4110 -0.8466 2.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9790 -0.5690 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -0.8747 2.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4249 -2.0585 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.3664 3.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.5864 4.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 1.1750 2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 1.2606 1.8759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6987 0.0846 2.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8565 -0.0475 3.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.1697 1.6637 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8097 -1.0980 2.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8128 -1.3050 0.9907 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5998 -0.0716 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0453 -0.0583 -1.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4757 -0.2539 -1.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1579 -1.4996 -1.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6774 -2.7801 -1.7177 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8015 -2.8760 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 0.1280 -2.8544 N 0 0 2 0 0 0 0 0 0 0 0 0 6.5583 1.5861 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 0.0618 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5526 0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0161 2.4773 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1512 3.0501 0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3402 2.3680 -0.2996 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7193 2.2822 -1.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4338 1.8193 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.4145 -2.6577 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8527 0.0633 -2.7817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7835 -0.8250 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 1.4974 -2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 1.7200 -3.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 1.3793 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 -0.8142 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 -1.0457 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9595 0.5119 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -0.9228 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -2.2750 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -1.3849 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 -1.2385 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 0.9503 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 1.3656 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 1.7491 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -1.1046 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 1.2400 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 -0.4591 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.0221 4.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 1.2458 3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.8112 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.0551 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -2.1925 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -2.9789 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -1.8870 4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.1283 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.8759 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.9897 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.2755 4.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 0.7566 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 1.0124 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -0.9179 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.9712 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -2.2403 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.3425 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 0.7956 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 0.9220 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.8392 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 0.5668 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -1.3848 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -1.6101 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -3.0135 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -3.6657 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -2.2015 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.6530 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -3.9022 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.3473 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 1.9894 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 1.7976 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 2.0670 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 1.9710 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.5466 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 3.3569 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 4.1424 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 3.0415 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.4222 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 3.0096 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.3216 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.9140 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 0.1836 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.5051 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -1.8458 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.5075 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.8543 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 4 1 0 0 0 0 10 6 1 0 0 0 0 30 19 1 0 0 0 0 36 32 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 6 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 1 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 1 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 6 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 1 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 1 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 1 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 31 88 1 0 0 0 0 31 89 1 0 0 0 0 32 90 1 6 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 35 95 1 6 0 0 0 37 96 1 6 0 0 0 38 97 1 0 0 0 0 38 98 1 0 0 0 0 39 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 M END 3D MOL for NP0001664 (De-N-methylpamamycin-593B)RDKit 3D 101104 0 0 0 0 0 0 0 0999 V2000 -6.8570 -0.5789 -3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6591 -1.1540 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 -0.8449 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 0.6429 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6485 0.9367 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 -0.2422 1.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4237 0.2413 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 0.2471 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.8466 2.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9790 -0.5690 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -0.8747 2.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4249 -2.0585 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.3664 3.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.5864 4.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 1.1750 2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 1.2606 1.8759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6987 0.0846 2.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8565 -0.0475 3.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.1697 1.6637 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8097 -1.0980 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -1.3050 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -0.0716 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0453 -0.0583 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 -0.2539 -1.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1579 -1.4996 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -2.7801 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -2.8760 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 0.1280 -2.8544 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 1.5861 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 0.0618 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5526 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 2.4773 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1512 3.0501 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 2.3680 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 2.2822 -1.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4338 1.8193 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.4145 -2.6577 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8527 0.0633 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -0.8250 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 1.4974 -2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 1.7200 -3.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 1.3793 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 -0.8142 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 -1.0457 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9595 0.5119 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -0.9228 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -2.2750 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -1.3849 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 -1.2385 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 0.9503 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 1.3656 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 1.7491 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -1.1046 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 1.2400 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 -0.4591 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.0221 4.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 1.2458 3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.8112 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.0551 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -2.1925 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -2.9789 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -1.8870 4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.1283 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.8759 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.9897 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.2755 4.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 0.7566 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 1.0124 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -0.9179 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.9712 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -2.2403 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.3425 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 0.7956 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 0.9220 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.8392 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 0.5668 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -1.3848 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -1.6101 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -3.0135 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -3.6657 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -2.2015 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.6530 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -3.9022 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.3473 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 1.9894 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 1.7976 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 2.0670 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 1.9710 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.5466 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 3.3569 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 4.1424 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 3.0415 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.4222 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 3.0096 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.3216 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.9140 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 0.1836 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.5051 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -1.8458 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.5075 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.8543 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 22 30 1 0 16 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 4 1 0 10 6 1 0 30 19 1 0 36 32 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 6 5 51 1 0 5 52 1 0 6 53 1 1 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 1 11 59 1 6 12 60 1 0 12 61 1 0 12 62 1 0 16 63 1 1 17 64 1 6 18 65 1 0 18 66 1 0 18 67 1 0 19 68 1 1 20 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 22 73 1 1 23 74 1 0 23 75 1 0 24 76 1 1 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 31 88 1 0 31 89 1 0 32 90 1 6 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 6 37 96 1 6 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 39101 1 0 M END 3D SDF for NP0001664 (De-N-methylpamamycin-593B)Mrv1652307012117053D 101104 0 0 0 0 999 V2000 -6.8570 -0.5789 -3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6591 -1.1540 -2.5812 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6633 -0.8449 -1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6448 0.6429 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6485 0.9367 0.6424 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2847 -0.2422 1.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4237 0.2413 2.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9789 0.2471 3.4757 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4110 -0.8466 2.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9790 -0.5690 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -0.8747 2.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4249 -2.0585 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.3664 3.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.5864 4.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 1.1750 2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 1.2606 1.8759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6987 0.0846 2.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8565 -0.0475 3.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.1697 1.6637 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8097 -1.0980 2.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8128 -1.3050 0.9907 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5998 -0.0716 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0453 -0.0583 -1.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4757 -0.2539 -1.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1579 -1.4996 -1.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6774 -2.7801 -1.7177 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8015 -2.8760 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 0.1280 -2.8544 N 0 0 2 0 0 0 0 0 0 0 0 0 6.5583 1.5861 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 0.0618 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5526 0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0161 2.4773 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1512 3.0501 0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3402 2.3680 -0.2996 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7193 2.2822 -1.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4338 1.8193 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.4145 -2.6577 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8527 0.0633 -2.7817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7835 -0.8250 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 1.4974 -2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 1.7200 -3.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 1.3793 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 -0.8142 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 -1.0457 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9595 0.5119 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -0.9228 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -2.2750 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -1.3849 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 -1.2385 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 0.9503 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 1.3656 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 1.7491 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -1.1046 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 1.2400 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 -0.4591 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.0221 4.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 1.2458 3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.8112 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.0551 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -2.1925 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -2.9789 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -1.8870 4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.1283 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.8759 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.9897 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.2755 4.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 0.7566 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 1.0124 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -0.9179 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.9712 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -2.2403 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.3425 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 0.7956 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 0.9220 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.8392 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 0.5668 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -1.3848 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -1.6101 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -3.0135 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -3.6657 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -2.2015 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.6530 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -3.9022 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.3473 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 1.9894 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 1.7976 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 2.0670 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 1.9710 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.5466 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 3.3569 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 4.1424 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 3.0415 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.4222 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 3.0096 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.3216 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.9140 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 0.1836 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.5051 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -1.8458 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.5075 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.8543 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 4 1 0 0 0 0 10 6 1 0 0 0 0 30 19 1 0 0 0 0 36 32 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 6 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 53 1 1 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 58 1 1 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 16 63 1 1 0 0 0 17 64 1 6 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 68 1 1 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 73 1 1 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 1 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 31 88 1 0 0 0 0 31 89 1 0 0 0 0 32 90 1 6 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 35 95 1 6 0 0 0 37 96 1 6 0 0 0 38 97 1 0 0 0 0 38 98 1 0 0 0 0 39 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 M END > <DATABASE_ID> NP0001664 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H59NO7/c1-7-10-23(35-6)18-25-12-15-29(38-25)21(4)32-20-27-14-17-31(40-27)28(9-3)34(37)41-24(11-8-2)19-26-13-16-30(39-26)22(5)33(36)42-32/h21-32,35H,7-20H2,1-6H3/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32-/m1/s1 > <INCHI_KEY> GWAGFXWDWGTKCD-MTQGVLOASA-N > <FORMULA> C34H59NO7 > <MOLECULAR_WEIGHT> 593.846 > <EXACT_MASS> 593.429153244 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 68.97244115190418 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5S,7S,10R,11S,14R,16S)-2-ethyl-11-methyl-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <ALOGPS_LOGP> 5.03 > <JCHEM_LOGP> 5.869248057666665 > <ALOGPS_LOGS> -6.09 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 10.559221841350967 > <JCHEM_POLAR_SURFACE_AREA> 92.32000000000001 > <JCHEM_REFRACTIVITY> 161.99109999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.79e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,7S,10R,11S,14R,16S)-2-ethyl-11-methyl-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0001664 (De-N-methylpamamycin-593B)RDKit 3D 101104 0 0 0 0 0 0 0 0999 V2000 -6.8570 -0.5789 -3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6591 -1.1540 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 -0.8449 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 0.6429 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6485 0.9367 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 -0.2422 1.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4237 0.2413 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 0.2471 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.8466 2.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9790 -0.5690 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -0.8747 2.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4249 -2.0585 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.3664 3.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.5864 4.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 1.1750 2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 1.2606 1.8759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6987 0.0846 2.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8565 -0.0475 3.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.1697 1.6637 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8097 -1.0980 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -1.3050 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -0.0716 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0453 -0.0583 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 -0.2539 -1.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1579 -1.4996 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -2.7801 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -2.8760 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 0.1280 -2.8544 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 1.5861 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 0.0618 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.5526 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 2.4773 -0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1512 3.0501 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 2.3680 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 2.2822 -1.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4338 1.8193 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.4145 -2.6577 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8527 0.0633 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -0.8250 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 1.4974 -2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 1.7200 -3.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 1.3793 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 -0.8142 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 -1.0457 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9595 0.5119 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 -0.9228 -3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -2.2750 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -1.3849 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6425 -1.2385 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 0.9503 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 1.3656 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 1.7491 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -1.1046 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 1.2400 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 -0.4591 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -0.0221 4.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 1.2458 3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.8112 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.0551 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -2.1925 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -2.9789 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -1.8870 4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.1283 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -0.8759 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.9897 3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.2755 4.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 0.7566 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 1.0124 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -0.9179 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.9712 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -2.2403 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -1.3425 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 0.7956 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 0.9220 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.8392 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 0.5668 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -1.3848 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -1.6101 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -3.0135 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -3.6657 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -2.2015 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.6530 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -3.9022 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.3473 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 1.9894 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 1.7976 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 2.0670 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 1.9710 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.5466 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 3.3569 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 4.1424 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 3.0415 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.4222 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 3.0096 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.3216 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.9140 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 0.1836 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.5051 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -1.8458 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.5075 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.8543 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 22 30 1 0 16 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 4 1 0 10 6 1 0 30 19 1 0 36 32 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 6 5 51 1 0 5 52 1 0 6 53 1 1 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 1 11 59 1 6 12 60 1 0 12 61 1 0 12 62 1 0 16 63 1 1 17 64 1 6 18 65 1 0 18 66 1 0 18 67 1 0 19 68 1 1 20 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 22 73 1 1 23 74 1 0 23 75 1 0 24 76 1 1 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 31 88 1 0 31 89 1 0 32 90 1 6 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 6 37 96 1 6 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 39101 1 0 M END PDB for NP0001664 (De-N-methylpamamycin-593B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.857 -0.579 -3.300 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.659 -1.154 -2.581 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.663 -0.845 -1.121 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.645 0.643 -0.839 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.649 0.937 0.642 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.285 -0.242 1.513 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.424 0.241 2.940 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.979 0.247 3.476 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.411 -0.847 2.602 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.979 -0.569 1.372 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.929 -0.875 2.490 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.425 -2.059 3.295 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.285 0.366 3.033 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.619 0.586 4.254 0.00 0.00 O+0 HETATM 15 O UNK 0 -0.469 1.175 2.388 0.00 0.00 O+0 HETATM 16 C UNK 0 0.788 1.261 1.876 0.00 0.00 C+0 HETATM 17 C UNK 0 1.699 0.085 2.214 0.00 0.00 C+0 HETATM 18 C UNK 0 1.857 -0.048 3.730 0.00 0.00 C+0 HETATM 19 C UNK 0 3.074 0.170 1.664 0.00 0.00 C+0 HETATM 20 C UNK 0 3.810 -1.098 2.150 0.00 0.00 C+0 HETATM 21 C UNK 0 4.813 -1.305 0.991 0.00 0.00 C+0 HETATM 22 C UNK 0 4.600 -0.072 0.185 0.00 0.00 C+0 HETATM 23 C UNK 0 5.045 -0.058 -1.216 0.00 0.00 C+0 HETATM 24 C UNK 0 6.476 -0.254 -1.488 0.00 0.00 C+0 HETATM 25 C UNK 0 7.158 -1.500 -1.118 0.00 0.00 C+0 HETATM 26 C UNK 0 6.677 -2.780 -1.718 0.00 0.00 C+0 HETATM 27 C UNK 0 6.801 -2.876 -3.210 0.00 0.00 C+0 HETATM 28 N UNK 0 6.824 0.128 -2.854 0.00 0.00 N+0 HETATM 29 C UNK 0 6.558 1.586 -2.920 0.00 0.00 C+0 HETATM 30 O UNK 0 3.178 0.062 0.275 0.00 0.00 O+0 HETATM 31 C UNK 0 0.923 1.553 0.436 0.00 0.00 C+0 HETATM 32 C UNK 0 0.016 2.477 -0.245 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.151 3.050 0.426 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.340 2.368 -0.300 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.719 2.282 -1.665 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.434 1.819 -1.433 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.436 1.415 -2.658 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.853 0.063 -2.782 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.784 -0.825 -1.619 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.919 1.497 -2.540 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.410 1.720 -3.723 0.00 0.00 O+0 HETATM 42 O UNK 0 -4.687 1.379 -1.466 0.00 0.00 O+0 HETATM 43 H UNK 0 -6.739 -0.814 -4.365 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.795 -1.046 -2.935 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.960 0.512 -3.148 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.714 -0.923 -3.076 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.773 -2.275 -2.669 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.892 -1.385 -0.586 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.643 -1.238 -0.703 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.715 0.950 -1.131 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.620 1.366 0.990 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.910 1.749 0.840 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.965 -1.105 1.312 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.870 1.240 3.027 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.055 -0.459 3.507 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.054 -0.022 4.545 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.589 1.246 3.260 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.848 -1.811 2.942 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.650 -1.055 1.431 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.336 -2.192 3.085 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.947 -2.979 2.983 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.635 -1.887 4.351 0.00 0.00 H+0 HETATM 63 H UNK 0 1.301 2.128 2.423 0.00 0.00 H+0 HETATM 64 H UNK 0 1.252 -0.876 1.872 0.00 0.00 H+0 HETATM 65 H UNK 0 2.472 -0.990 3.862 0.00 0.00 H+0 HETATM 66 H UNK 0 0.918 -0.276 4.239 0.00 0.00 H+0 HETATM 67 H UNK 0 2.455 0.757 4.164 0.00 0.00 H+0 HETATM 68 H UNK 0 3.660 1.012 2.034 0.00 0.00 H+0 HETATM 69 H UNK 0 4.319 -0.918 3.103 0.00 0.00 H+0 HETATM 70 H UNK 0 3.139 -1.971 2.125 0.00 0.00 H+0 HETATM 71 H UNK 0 4.589 -2.240 0.467 0.00 0.00 H+0 HETATM 72 H UNK 0 5.793 -1.343 1.515 0.00 0.00 H+0 HETATM 73 H UNK 0 5.045 0.796 0.768 0.00 0.00 H+0 HETATM 74 H UNK 0 4.750 0.922 -1.692 0.00 0.00 H+0 HETATM 75 H UNK 0 4.432 -0.839 -1.765 0.00 0.00 H+0 HETATM 76 H UNK 0 7.026 0.567 -0.870 0.00 0.00 H+0 HETATM 77 H UNK 0 8.227 -1.385 -1.569 0.00 0.00 H+0 HETATM 78 H UNK 0 7.426 -1.610 -0.035 0.00 0.00 H+0 HETATM 79 H UNK 0 5.598 -3.014 -1.490 0.00 0.00 H+0 HETATM 80 H UNK 0 7.236 -3.666 -1.304 0.00 0.00 H+0 HETATM 81 H UNK 0 7.607 -2.201 -3.567 0.00 0.00 H+0 HETATM 82 H UNK 0 5.891 -2.653 -3.776 0.00 0.00 H+0 HETATM 83 H UNK 0 7.147 -3.902 -3.525 0.00 0.00 H+0 HETATM 84 H UNK 0 6.189 -0.347 -3.547 0.00 0.00 H+0 HETATM 85 H UNK 0 6.710 1.989 -1.913 0.00 0.00 H+0 HETATM 86 H UNK 0 5.561 1.798 -3.334 0.00 0.00 H+0 HETATM 87 H UNK 0 7.319 2.067 -3.577 0.00 0.00 H+0 HETATM 88 H UNK 0 1.974 1.971 0.308 0.00 0.00 H+0 HETATM 89 H UNK 0 0.999 0.547 -0.084 0.00 0.00 H+0 HETATM 90 H UNK 0 0.589 3.357 -0.701 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.312 4.142 0.128 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.252 3.042 1.490 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.483 1.422 0.207 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.217 3.010 -0.268 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.604 3.322 -2.045 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.148 1.914 -3.659 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.804 0.184 -3.190 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.367 -0.505 -3.615 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.476 -1.846 -1.990 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.910 -0.507 -0.992 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.632 -0.854 -0.954 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 48 49 CONECT 4 3 5 42 50 CONECT 5 4 6 51 52 CONECT 6 5 7 10 53 CONECT 7 6 8 54 55 CONECT 8 7 9 56 57 CONECT 9 8 10 11 58 CONECT 10 9 6 CONECT 11 9 12 13 59 CONECT 12 11 60 61 62 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 31 63 CONECT 17 16 18 19 64 CONECT 18 17 65 66 67 CONECT 19 17 20 30 68 CONECT 20 19 21 69 70 CONECT 21 20 22 71 72 CONECT 22 21 23 30 73 CONECT 23 22 24 74 75 CONECT 24 23 25 28 76 CONECT 25 24 26 77 78 CONECT 26 25 27 79 80 CONECT 27 26 81 82 83 CONECT 28 24 29 84 CONECT 29 28 85 86 87 CONECT 30 22 19 CONECT 31 16 32 88 89 CONECT 32 31 33 36 90 CONECT 33 32 34 91 92 CONECT 34 33 35 93 94 CONECT 35 34 36 37 95 CONECT 36 35 32 CONECT 37 35 38 40 96 CONECT 38 37 39 97 98 CONECT 39 38 99 100 101 CONECT 40 37 41 42 CONECT 41 40 CONECT 42 40 4 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 5 CONECT 52 5 CONECT 53 6 CONECT 54 7 CONECT 55 7 CONECT 56 8 CONECT 57 8 CONECT 58 9 CONECT 59 11 CONECT 60 12 CONECT 61 12 CONECT 62 12 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 18 CONECT 67 18 CONECT 68 19 CONECT 69 20 CONECT 70 20 CONECT 71 21 CONECT 72 21 CONECT 73 22 CONECT 74 23 CONECT 75 23 CONECT 76 24 CONECT 77 25 CONECT 78 25 CONECT 79 26 CONECT 80 26 CONECT 81 27 CONECT 82 27 CONECT 83 27 CONECT 84 28 CONECT 85 29 CONECT 86 29 CONECT 87 29 CONECT 88 31 CONECT 89 31 CONECT 90 32 CONECT 91 33 CONECT 92 33 CONECT 93 34 CONECT 94 34 CONECT 95 35 CONECT 96 37 CONECT 97 38 CONECT 98 38 CONECT 99 39 CONECT 100 39 CONECT 101 39 MASTER 0 0 0 0 0 0 0 0 101 0 208 0 END SMILES for NP0001664 (De-N-methylpamamycin-593B)[H]N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0001664 (De-N-methylpamamycin-593B)InChI=1S/C34H59NO7/c1-7-10-23(35-6)18-25-12-15-29(38-25)21(4)32-20-27-14-17-31(40-27)28(9-3)34(37)41-24(11-8-2)19-26-13-16-30(39-26)22(5)33(36)42-32/h21-32,35H,7-20H2,1-6H3/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32-/m1/s1 3D Structure for NP0001664 (De-N-methylpamamycin-593B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H59NO7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 593.8460 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 593.42915 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5S,7S,10R,11S,14R,16S)-2-ethyl-11-methyl-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5S,7S,10R,11S,14R,16S)-2-ethyl-11-methyl-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H59NO7/c1-7-10-23(35-6)18-25-12-15-29(38-25)21(4)32-20-27-14-17-31(40-27)28(9-3)34(37)41-24(11-8-2)19-26-13-16-30(39-26)22(5)33(36)42-32/h21-32,35H,7-20H2,1-6H3/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GWAGFXWDWGTKCD-MTQGVLOASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018208 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8897529 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10722193 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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