Showing NP-Card for Ganoleucoin Z (NP0018639)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:17:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:28:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018639 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoleucoin Z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoleucoin Z is found in Ganoderma leucocontextum. It was first documented in 2018 (PMID: 30145334). Based on a literature review very few articles have been published on Ganoleucoin Z. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018639 (Ganoleucoin Z)Mrv1652307042107413D 103106 0 0 0 0 999 V2000 -3.6958 3.1498 4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.0725 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 0.9868 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 2.2211 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.1905 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0155 1.6435 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 2.7798 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.6701 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -0.2564 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -1.1952 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1497 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.9393 -1.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8110 -0.5634 -0.3398 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2656 0.7716 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5857 1.8839 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 1.2256 1.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6043 0.2305 2.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7568 0.1484 0.9753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9097 1.4521 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.8165 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3311 -2.2012 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9793 -1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4563 -1.2421 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -0.6829 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.4808 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -1.3853 -0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9677 -0.4368 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5675 -0.0402 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -1.1121 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 0.7865 -1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6272 0.5592 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -0.6067 -2.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 1.6306 -3.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.4216 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8063 -1.6542 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.4050 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -0.5370 -3.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -0.1757 -1.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4188 0.3910 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5959 1.2276 -0.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7154 2.4349 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 1.4590 0.9936 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6930 0.1504 1.6609 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6960 -0.5312 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 -1.7301 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -2.6800 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7770 -2.1932 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 -1.4386 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 -3.4646 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.8579 -0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6172 1.8909 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 2.9845 4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 4.1461 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 3.0087 5.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.3279 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -1.7761 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -0.0374 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.2876 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 2.1478 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8439 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.6807 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 1.2921 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 2.2172 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 0.6161 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.7518 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -0.2294 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.9455 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4214 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -2.1927 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -2.9890 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -1.8910 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -0.0805 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 -2.2682 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -1.7316 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -0.6638 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4299 -0.1650 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.0383 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8261 -0.6749 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 1.5026 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 1.3746 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 2.3046 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -2.4116 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -1.5908 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.1419 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.5441 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 -1.1582 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -0.5048 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.5290 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 2.8807 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 3.2677 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 2.2739 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 1.9469 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 2.0431 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -0.4295 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 0.4777 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5917 0.0857 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -3.6999 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 -2.7797 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -2.3310 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9196 -3.6328 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 2.8700 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 1.6112 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.9328 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 9 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 6 0 0 0 50 5 1 0 0 0 0 14 8 1 0 0 0 0 50 34 1 0 0 0 0 20 13 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 5 55 1 1 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 1 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 1 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 33 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 1 0 0 0 40 88 1 6 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 49100 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 M END 3D MOL for NP0018639 (Ganoleucoin Z)RDKit 3D 103106 0 0 0 0 0 0 0 0999 V2000 -3.6958 3.1498 4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.0725 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 0.9868 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 2.2211 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.1905 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0155 1.6435 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 2.7798 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.6701 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -0.2564 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -1.1952 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1497 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.9393 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -0.5634 -0.3398 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2656 0.7716 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5857 1.8839 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 1.2256 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 0.2305 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.1484 0.9753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9097 1.4521 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.8165 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3311 -2.2012 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9793 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -1.2421 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -0.6829 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.4808 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -1.3853 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 -0.4368 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5675 -0.0402 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -1.1121 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 0.7865 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6272 0.5592 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -0.6067 -2.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 1.6306 -3.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.4216 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8063 -1.6542 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.4050 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -0.5370 -3.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -0.1757 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 0.3910 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5959 1.2276 -0.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7154 2.4349 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 1.4590 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6930 0.1504 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6960 -0.5312 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 -1.7301 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -2.6800 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7770 -2.1932 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 -1.4386 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 -3.4646 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.8579 -0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6172 1.8909 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 2.9845 4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 4.1461 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 3.0087 5.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.3279 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -1.7761 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -0.0374 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.2876 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 2.1478 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8439 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.6807 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 1.2921 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 2.2172 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 0.6161 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.7518 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -0.2294 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.9455 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4214 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -2.1927 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -2.9890 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -1.8910 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -0.0805 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 -2.2682 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -1.7316 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -0.6638 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4299 -0.1650 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.0383 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8261 -0.6749 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 1.5026 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 1.3746 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 2.3046 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -2.4116 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -1.5908 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.1419 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.5441 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 -1.1582 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -0.5048 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.5290 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 2.8807 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 3.2677 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 2.2739 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 1.9469 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 2.0431 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -0.4295 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 0.4777 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5917 0.0857 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -3.6999 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 -2.7797 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -2.3310 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9196 -3.6328 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 2.8700 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 1.6112 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.9328 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 9 34 1 0 34 35 1 1 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 47 49 1 0 39 50 1 0 50 51 1 6 50 5 1 0 14 8 1 0 50 34 1 0 20 13 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 1 12 56 1 0 12 57 1 0 13 58 1 1 15 59 1 0 15 60 1 0 15 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 17 65 1 0 18 66 1 1 19 67 1 0 21 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 26 73 1 0 26 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 33 81 1 0 35 82 1 0 35 83 1 0 35 84 1 0 38 85 1 0 38 86 1 0 39 87 1 1 40 88 1 6 41 89 1 0 41 90 1 0 41 91 1 0 42 92 1 0 42 93 1 0 43 94 1 0 43 95 1 0 44 96 1 0 46 97 1 0 46 98 1 0 46 99 1 0 49100 1 0 51101 1 0 51102 1 0 51103 1 0 M END 3D SDF for NP0018639 (Ganoleucoin Z)Mrv1652307042107413D 103106 0 0 0 0 999 V2000 -3.6958 3.1498 4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.0725 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 0.9868 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 2.2211 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.1905 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0155 1.6435 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 2.7798 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.6701 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -0.2564 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -1.1952 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1497 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.9393 -1.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8110 -0.5634 -0.3398 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2656 0.7716 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5857 1.8839 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 1.2256 1.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6043 0.2305 2.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7568 0.1484 0.9753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9097 1.4521 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.8165 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3311 -2.2012 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9793 -1.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4563 -1.2421 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -0.6829 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.4808 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -1.3853 -0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9677 -0.4368 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5675 -0.0402 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -1.1121 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 0.7865 -1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6272 0.5592 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -0.6067 -2.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 1.6306 -3.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.4216 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8063 -1.6542 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.4050 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -0.5370 -3.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -0.1757 -1.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4188 0.3910 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5959 1.2276 -0.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7154 2.4349 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 1.4590 0.9936 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6930 0.1504 1.6609 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6960 -0.5312 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 -1.7301 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -2.6800 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7770 -2.1932 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 -1.4386 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 -3.4646 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.8579 -0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6172 1.8909 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 2.9845 4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 4.1461 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 3.0087 5.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.3279 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -1.7761 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -0.0374 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.2876 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 2.1478 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8439 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.6807 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 1.2921 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 2.2172 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 0.6161 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.7518 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -0.2294 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.9455 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4214 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -2.1927 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -2.9890 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -1.8910 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -0.0805 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 -2.2682 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -1.7316 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -0.6638 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4299 -0.1650 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.0383 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8261 -0.6749 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 1.5026 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 1.3746 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 2.3046 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -2.4116 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -1.5908 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.1419 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.5441 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 -1.1582 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -0.5048 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.5290 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 2.8807 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 3.2677 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 2.2739 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 1.9469 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 2.0431 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -0.4295 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 0.4777 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5917 0.0857 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -3.6999 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 -2.7797 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -2.3310 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9196 -3.6328 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 2.8700 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 1.6112 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.9328 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 9 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 6 0 0 0 50 5 1 0 0 0 0 14 8 1 0 0 0 0 50 34 1 0 0 0 0 20 13 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 5 55 1 1 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 1 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 1 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 33 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 1 0 0 0 40 88 1 6 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 49100 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 M END > <DATABASE_ID> NP0018639 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22,24-25,32,41,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/b20-11+/t19-,22-,24-,25+,32-,34+,35+,36-,37+,38+/m1/s1 > <INCHI_KEY> AUIMRAJEISHKMP-IIYFVGFCSA-N > <FORMULA> C38H52O13 > <MOLECULAR_WEIGHT> 716.821 > <EXACT_MASS> 716.340791734 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 103 > <JCHEM_AVERAGE_POLARIZABILITY> 75.7077769431503 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,5S,6S,7R,11R,14R,15R,16S)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-5-hydroxy-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 3.19 > <JCHEM_LOGP> 3.2579407126666666 > <ALOGPS_LOGS> -5.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.561311335766233 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.814622771859537 > <JCHEM_PKA_STRONGEST_BASIC> -2.961298696000135 > <JCHEM_POLAR_SURFACE_AREA> 218.86999999999998 > <JCHEM_REFRACTIVITY> 181.25140000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.20e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,5S,6S,7R,11R,14R,15R,16S)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-5-hydroxy-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018639 (Ganoleucoin Z)RDKit 3D 103106 0 0 0 0 0 0 0 0999 V2000 -3.6958 3.1498 4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.0725 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 0.9868 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 2.2211 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.1905 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0155 1.6435 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 2.7798 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.6701 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -0.2564 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -1.1952 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.1497 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.9393 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -0.5634 -0.3398 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2656 0.7716 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5857 1.8839 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 1.2256 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 0.2305 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 0.1484 0.9753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9097 1.4521 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.8165 -0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3311 -2.2012 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9793 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -1.2421 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -0.6829 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.4808 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -1.3853 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 -0.4368 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5675 -0.0402 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -1.1121 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 0.7865 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6272 0.5592 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8067 -0.6067 -2.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 1.6306 -3.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -0.4216 -0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8063 -1.6542 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.4050 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -0.5370 -3.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -0.1757 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 0.3910 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5959 1.2276 -0.3397 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7154 2.4349 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 1.4590 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6930 0.1504 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6960 -0.5312 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 -1.7301 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -2.6800 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7770 -2.1932 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7698 -1.4386 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 -3.4646 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.8579 -0.2208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6172 1.8909 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 2.9845 4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 4.1461 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 3.0087 5.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.3279 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -1.7761 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -0.0374 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.2876 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 2.1478 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 2.8439 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.6807 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 1.2921 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 2.2172 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 0.6161 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.7518 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -0.2294 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.9455 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.4214 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -2.1927 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -2.9890 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -1.8910 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -0.0805 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 -2.2682 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -1.7316 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -0.6638 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4299 -0.1650 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.0383 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8261 -0.6749 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 1.5026 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 1.3746 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 2.3046 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -2.4116 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -1.5908 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -2.1419 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.5441 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 -1.1582 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 -0.5048 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.5290 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 2.8807 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 3.2677 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 2.2739 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 1.9469 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 2.0431 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -0.4295 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 0.4777 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5917 0.0857 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -3.6999 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 -2.7797 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -2.3310 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9196 -3.6328 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 2.8700 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 1.6112 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.9328 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 1 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 9 34 1 0 34 35 1 1 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 47 49 1 0 39 50 1 0 50 51 1 6 50 5 1 0 14 8 1 0 50 34 1 0 20 13 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 1 12 56 1 0 12 57 1 0 13 58 1 1 15 59 1 0 15 60 1 0 15 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 17 65 1 0 18 66 1 1 19 67 1 0 21 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 26 73 1 0 26 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 33 81 1 0 35 82 1 0 35 83 1 0 35 84 1 0 38 85 1 0 38 86 1 0 39 87 1 1 40 88 1 6 41 89 1 0 41 90 1 0 41 91 1 0 42 92 1 0 42 93 1 0 43 94 1 0 43 95 1 0 44 96 1 0 46 97 1 0 46 98 1 0 46 99 1 0 49100 1 0 51101 1 0 51102 1 0 51103 1 0 M END PDB for NP0018639 (Ganoleucoin Z)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 -3.696 3.150 4.062 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.129 2.072 3.201 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.778 0.987 3.762 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.976 2.221 1.831 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.444 1.190 1.070 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.016 1.644 0.701 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.606 2.780 1.026 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.238 0.670 -0.024 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.869 -0.256 -0.718 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.118 -1.195 -1.571 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.635 -2.150 -2.149 0.00 0.00 O+0 HETATM 12 C UNK 0 1.345 -0.939 -1.712 0.00 0.00 C+0 HETATM 13 C UNK 0 1.811 -0.563 -0.340 0.00 0.00 C+0 HETATM 14 C UNK 0 1.266 0.772 0.019 0.00 0.00 C+0 HETATM 15 C UNK 0 1.586 1.884 -0.954 0.00 0.00 C+0 HETATM 16 C UNK 0 1.614 1.226 1.407 0.00 0.00 C+0 HETATM 17 C UNK 0 2.604 0.231 2.021 0.00 0.00 C+0 HETATM 18 C UNK 0 3.757 0.148 0.975 0.00 0.00 C+0 HETATM 19 O UNK 0 3.910 1.452 0.532 0.00 0.00 O+0 HETATM 20 C UNK 0 3.263 -0.817 -0.052 0.00 0.00 C+0 HETATM 21 C UNK 0 3.331 -2.201 0.654 0.00 0.00 C+0 HETATM 22 C UNK 0 4.134 -0.979 -1.255 0.00 0.00 C+0 HETATM 23 O UNK 0 5.456 -1.242 -1.130 0.00 0.00 O+0 HETATM 24 C UNK 0 6.589 -0.683 -0.696 0.00 0.00 C+0 HETATM 25 O UNK 0 6.525 0.481 -0.238 0.00 0.00 O+0 HETATM 26 C UNK 0 7.920 -1.385 -0.734 0.00 0.00 C+0 HETATM 27 C UNK 0 8.968 -0.437 -0.233 0.00 0.00 C+0 HETATM 28 C UNK 0 8.568 -0.040 1.196 0.00 0.00 C+0 HETATM 29 O UNK 0 10.217 -1.112 -0.129 0.00 0.00 O+0 HETATM 30 C UNK 0 9.192 0.787 -1.039 0.00 0.00 C+0 HETATM 31 C UNK 0 9.627 0.559 -2.434 0.00 0.00 C+0 HETATM 32 O UNK 0 9.807 -0.607 -2.847 0.00 0.00 O+0 HETATM 33 O UNK 0 9.843 1.631 -3.301 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.313 -0.422 -0.701 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.806 -1.654 -0.050 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.905 -0.405 -2.096 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.390 -0.537 -3.170 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.343 -0.176 -1.829 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.419 0.391 -0.373 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.596 1.228 -0.340 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.715 2.435 -1.195 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.228 1.459 0.994 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.693 0.150 1.661 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.696 -0.531 0.821 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.637 -1.730 0.320 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.514 -2.680 0.500 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.777 -2.193 -0.502 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.770 -1.439 -0.702 0.00 0.00 O+0 HETATM 49 O UNK 0 -8.736 -3.465 -1.045 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.045 0.858 -0.221 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.617 1.891 -1.260 0.00 0.00 C+0 HETATM 52 H UNK 0 -4.799 2.985 4.101 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.401 4.146 3.736 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.327 3.009 5.104 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.238 0.328 1.760 0.00 0.00 H+0 HETATM 56 H UNK 0 1.854 -1.776 -2.189 0.00 0.00 H+0 HETATM 57 H UNK 0 1.408 -0.037 -2.392 0.00 0.00 H+0 HETATM 58 H UNK 0 1.248 -1.288 0.353 0.00 0.00 H+0 HETATM 59 H UNK 0 0.684 2.148 -1.601 0.00 0.00 H+0 HETATM 60 H UNK 0 1.812 2.844 -0.436 0.00 0.00 H+0 HETATM 61 H UNK 0 2.375 1.681 -1.665 0.00 0.00 H+0 HETATM 62 H UNK 0 0.714 1.292 2.089 0.00 0.00 H+0 HETATM 63 H UNK 0 2.110 2.217 1.432 0.00 0.00 H+0 HETATM 64 H UNK 0 3.031 0.616 2.959 0.00 0.00 H+0 HETATM 65 H UNK 0 2.157 -0.752 2.196 0.00 0.00 H+0 HETATM 66 H UNK 0 4.644 -0.229 1.510 0.00 0.00 H+0 HETATM 67 H UNK 0 4.375 1.946 1.253 0.00 0.00 H+0 HETATM 68 H UNK 0 2.331 -2.421 1.070 0.00 0.00 H+0 HETATM 69 H UNK 0 4.068 -2.193 1.464 0.00 0.00 H+0 HETATM 70 H UNK 0 3.552 -2.989 -0.096 0.00 0.00 H+0 HETATM 71 H UNK 0 3.728 -1.891 -1.842 0.00 0.00 H+0 HETATM 72 H UNK 0 3.910 -0.081 -1.906 0.00 0.00 H+0 HETATM 73 H UNK 0 7.904 -2.268 -0.054 0.00 0.00 H+0 HETATM 74 H UNK 0 8.175 -1.732 -1.728 0.00 0.00 H+0 HETATM 75 H UNK 0 7.726 -0.664 1.564 0.00 0.00 H+0 HETATM 76 H UNK 0 9.430 -0.165 1.880 0.00 0.00 H+0 HETATM 77 H UNK 0 8.269 1.038 1.238 0.00 0.00 H+0 HETATM 78 H UNK 0 10.826 -0.675 -0.758 0.00 0.00 H+0 HETATM 79 H UNK 0 8.353 1.503 -1.093 0.00 0.00 H+0 HETATM 80 H UNK 0 10.044 1.375 -0.563 0.00 0.00 H+0 HETATM 81 H UNK 0 10.559 2.305 -2.993 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.967 -2.412 -0.110 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.044 -1.591 1.015 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.658 -2.142 -0.562 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.772 0.544 -2.535 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.873 -1.158 -1.861 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.577 -0.505 0.255 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.411 0.529 -0.855 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.732 2.881 -0.951 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.024 3.268 -0.896 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.765 2.274 -2.278 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.564 1.947 1.711 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.189 2.043 0.894 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.793 -0.430 1.888 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.115 0.478 2.639 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.592 0.086 0.615 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.910 -3.700 0.735 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.952 -2.780 -0.449 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.801 -2.331 1.268 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.920 -3.633 -2.032 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.400 2.870 -0.789 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.681 1.611 -1.785 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.405 1.933 -2.029 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 50 55 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 CONECT 9 8 10 34 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 56 57 CONECT 13 12 14 20 58 CONECT 14 13 15 16 8 CONECT 15 14 59 60 61 CONECT 16 14 17 62 63 CONECT 17 16 18 64 65 CONECT 18 17 19 20 66 CONECT 19 18 67 CONECT 20 18 21 22 13 CONECT 21 20 68 69 70 CONECT 22 20 23 71 72 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 73 74 CONECT 27 26 28 29 30 CONECT 28 27 75 76 77 CONECT 29 27 78 CONECT 30 27 31 79 80 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 81 CONECT 34 9 35 36 50 CONECT 35 34 82 83 84 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 85 86 CONECT 39 38 40 50 87 CONECT 40 39 41 42 88 CONECT 41 40 89 90 91 CONECT 42 40 43 92 93 CONECT 43 42 44 94 95 CONECT 44 43 45 96 CONECT 45 44 46 47 CONECT 46 45 97 98 99 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 100 CONECT 50 39 51 5 34 CONECT 51 50 101 102 103 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 5 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 15 CONECT 60 15 CONECT 61 15 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 17 CONECT 66 18 CONECT 67 19 CONECT 68 21 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 22 CONECT 73 26 CONECT 74 26 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 33 CONECT 82 35 CONECT 83 35 CONECT 84 35 CONECT 85 38 CONECT 86 38 CONECT 87 39 CONECT 88 40 CONECT 89 41 CONECT 90 41 CONECT 91 41 CONECT 92 42 CONECT 93 42 CONECT 94 43 CONECT 95 43 CONECT 96 44 CONECT 97 46 CONECT 98 46 CONECT 99 46 CONECT 100 49 CONECT 101 51 CONECT 102 51 CONECT 103 51 MASTER 0 0 0 0 0 0 0 0 103 0 212 0 END SMILES for NP0018639 (Ganoleucoin Z)[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] INCHI for NP0018639 (Ganoleucoin Z)InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22,24-25,32,41,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/b20-11+/t19-,22-,24-,25+,32-,34+,35+,36-,37+,38+/m1/s1 3D Structure for NP0018639 (Ganoleucoin Z) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H52O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.8210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.34079 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,5S,6S,7R,11R,14R,15R,16S)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-5-hydroxy-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,5S,6S,7R,11R,14R,15R,16S)-16-(acetyloxy)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-5-hydroxy-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CCC=C(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H52O13/c1-19(10-9-11-20(2)33(47)48)22-14-26(42)38(8)29-23(40)15-24-35(5,30(29)31(46)32(37(22,38)7)51-21(3)39)13-12-25(41)36(24,6)18-50-28(45)17-34(4,49)16-27(43)44/h11,19,22,24-25,32,41,49H,9-10,12-18H2,1-8H3,(H,43,44)(H,47,48)/t19-,22-,24-,25+,32-,34+,35+,36-,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AUIMRAJEISHKMP-IIYFVGFCSA-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 | NPA028212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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