Showing NP-Card for 3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene (NP0025696)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:48 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025696 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene is found in Ficus microcarpa. It was first documented in 2001 (Chiang, Y.-M., et al.). Based on a literature review very few articles have been published on 13,27-Cyclours-11-ene-3beta,15alpha-diol 3-acetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)Mrv1652306192119453D 85 90 0 0 0 0 999 V2000 5.2715 0.1289 4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 0.4112 3.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 1.0124 2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -0.1010 3.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.0946 2.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0664 -1.0158 1.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9158 -0.9411 0.8125 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5029 -0.9455 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7599 -2.3651 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 0.1933 2.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9361 0.3942 3.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9483 0.7711 2.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0474 -0.2412 0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7591 -1.5260 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -0.5504 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6344 -1.4370 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.2876 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.2838 -1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2852 1.1518 -1.4367 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9330 0.3648 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3333 0.8283 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2580 2.1181 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 0.9263 -1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3038 -0.3114 -2.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6922 -1.5716 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4053 -0.0745 -3.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1098 -0.8067 -4.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8366 -0.2662 -5.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1923 0.8482 -6.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 0.2284 -4.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3779 0.1094 -4.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -0.5386 -2.6711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6341 0.1439 3.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6307 1.4498 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.0131 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 0.5495 4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 0.5960 5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -0.9507 4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.0604 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -1.9957 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.9420 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -0.0261 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -1.7779 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.8911 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.3606 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -3.0097 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 1.1241 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -0.4923 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 1.2119 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.7561 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.8986 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -1.9723 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -2.2939 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -1.3248 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 0.4035 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.1848 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.9450 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 1.9585 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 1.3956 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 0.1671 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 2.6906 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 1.8286 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 1.1027 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8425 -2.4352 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -1.8523 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 -1.4136 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5050 0.9961 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3842 -0.3891 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -1.8775 -4.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9686 -0.7274 -5.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -1.0934 -5.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 0.4858 -6.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 1.7067 -5.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 1.2021 -6.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 1.2950 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.5641 -4.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.6239 -5.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -0.9384 -4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -1.6064 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 2.3372 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.5190 5.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 1.5030 5.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -1.0478 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -0.8955 5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.9881 4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 17 16 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 1 0 0 0 18 32 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 32 24 1 0 0 0 0 5 33 1 0 0 0 0 8 15 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 15 13 1 0 0 0 0 32 30 1 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 28 30 1 0 0 0 0 33 10 1 0 0 0 0 28 29 1 0 0 0 0 8 7 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 8 10 1 0 0 0 0 21 22 1 0 0 0 0 15 16 1 0 0 0 0 5 4 1 0 0 0 0 13 20 1 0 0 0 0 13 14 1 1 0 0 0 24 25 1 1 0 0 0 33 34 1 1 0 0 0 30 31 1 0 0 0 0 18 17 1 1 0 0 0 4 2 1 0 0 0 0 33 35 1 0 0 0 0 2 1 1 0 0 0 0 18 20 1 0 0 0 0 2 3 2 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 39 1 6 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 47 1 6 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 55 1 6 0 0 0 17 57 1 0 0 0 0 16 56 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 21 60 1 1 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 32 79 1 6 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 6 0 0 0 30 75 1 1 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 22 61 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END 3D MOL for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)RDKit 3D 85 90 0 0 0 0 0 0 0 0999 V2000 5.2715 0.1289 4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 0.4112 3.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 1.0124 2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -0.1010 3.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.0946 2.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0664 -1.0158 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -0.9411 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -0.9455 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7599 -2.3651 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 0.1933 2.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9361 0.3942 3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 0.7711 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -0.2412 0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7591 -1.5260 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -0.5504 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6344 -1.4370 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.2876 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.2838 -1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2852 1.1518 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 0.3648 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3333 0.8283 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2580 2.1181 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 0.9263 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 -0.3114 -2.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6922 -1.5716 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4053 -0.0745 -3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -0.8067 -4.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -0.2662 -5.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1923 0.8482 -6.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 0.2284 -4.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3779 0.1094 -4.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -0.5386 -2.6711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6341 0.1439 3.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6307 1.4498 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.0131 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 0.5495 4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 0.5960 5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -0.9507 4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.0604 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -1.9957 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.9420 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -0.0261 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -1.7779 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.8911 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.3606 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -3.0097 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 1.1241 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -0.4923 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 1.2119 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.7561 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.8986 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -1.9723 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -2.2939 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -1.3248 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 0.4035 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.1848 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.9450 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 1.9585 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 1.3956 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 0.1671 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 2.6906 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 1.8286 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 1.1027 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8425 -2.4352 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -1.8523 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 -1.4136 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5050 0.9961 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3842 -0.3891 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -1.8775 -4.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9686 -0.7274 -5.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -1.0934 -5.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 0.4858 -6.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 1.7067 -5.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 1.2021 -6.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 1.2950 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.5641 -4.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.6239 -5.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -0.9384 -4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -1.6064 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 2.3372 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.5190 5.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 1.5030 5.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -1.0478 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -0.8955 5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.9881 4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 17 16 2 0 6 5 1 0 6 7 1 0 8 9 1 1 18 32 1 0 20 21 1 0 21 23 1 0 23 24 1 0 32 24 1 0 5 33 1 0 8 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 13 1 0 32 30 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 30 1 0 33 10 1 0 28 29 1 0 8 7 1 0 18 19 1 0 20 19 1 6 8 10 1 0 21 22 1 0 15 16 1 0 5 4 1 0 13 20 1 0 13 14 1 1 24 25 1 1 33 34 1 1 30 31 1 0 18 17 1 1 4 2 1 0 33 35 1 0 2 1 1 0 18 20 1 0 2 3 2 0 6 40 1 0 6 41 1 0 5 39 1 6 7 42 1 0 7 43 1 0 10 47 1 6 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 15 55 1 6 17 57 1 0 16 56 1 0 9 44 1 0 9 45 1 0 9 46 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 21 60 1 1 23 62 1 0 23 63 1 0 32 79 1 6 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 6 30 75 1 1 29 72 1 0 29 73 1 0 29 74 1 0 19 58 1 0 19 59 1 0 22 61 1 0 14 52 1 0 14 53 1 0 14 54 1 0 25 64 1 0 25 65 1 0 25 66 1 0 31 76 1 0 31 77 1 0 31 78 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END 3D SDF for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)Mrv1652306192119453D 85 90 0 0 0 0 999 V2000 5.2715 0.1289 4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 0.4112 3.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 1.0124 2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -0.1010 3.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.0946 2.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0664 -1.0158 1.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9158 -0.9411 0.8125 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5029 -0.9455 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7599 -2.3651 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 0.1933 2.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9361 0.3942 3.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9483 0.7711 2.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0474 -0.2412 0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7591 -1.5260 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -0.5504 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6344 -1.4370 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.2876 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.2838 -1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2852 1.1518 -1.4367 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9330 0.3648 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3333 0.8283 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2580 2.1181 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 0.9263 -1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3038 -0.3114 -2.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6922 -1.5716 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4053 -0.0745 -3.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1098 -0.8067 -4.3843 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8366 -0.2662 -5.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1923 0.8482 -6.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 0.2284 -4.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3779 0.1094 -4.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -0.5386 -2.6711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6341 0.1439 3.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6307 1.4498 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.0131 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 0.5495 4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 0.5960 5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -0.9507 4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.0604 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -1.9957 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.9420 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -0.0261 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -1.7779 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.8911 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.3606 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -3.0097 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 1.1241 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -0.4923 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 1.2119 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.7561 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.8986 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -1.9723 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -2.2939 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -1.3248 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 0.4035 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.1848 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.9450 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 1.9585 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 1.3956 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 0.1671 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 2.6906 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 1.8286 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 1.1027 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8425 -2.4352 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -1.8523 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 -1.4136 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5050 0.9961 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3842 -0.3891 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -1.8775 -4.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9686 -0.7274 -5.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -1.0934 -5.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 0.4858 -6.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 1.7067 -5.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 1.2021 -6.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 1.2950 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.5641 -4.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.6239 -5.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -0.9384 -4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -1.6064 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 2.3372 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.5190 5.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 1.5030 5.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -1.0478 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -0.8955 5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.9881 4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 17 16 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 1 0 0 0 18 32 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 32 24 1 0 0 0 0 5 33 1 0 0 0 0 8 15 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 15 13 1 0 0 0 0 32 30 1 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 28 30 1 0 0 0 0 33 10 1 0 0 0 0 28 29 1 0 0 0 0 8 7 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 8 10 1 0 0 0 0 21 22 1 0 0 0 0 15 16 1 0 0 0 0 5 4 1 0 0 0 0 13 20 1 0 0 0 0 13 14 1 1 0 0 0 24 25 1 1 0 0 0 33 34 1 1 0 0 0 30 31 1 0 0 0 0 18 17 1 1 0 0 0 4 2 1 0 0 0 0 33 35 1 0 0 0 0 2 1 1 0 0 0 0 18 20 1 0 0 0 0 2 3 2 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 39 1 6 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 47 1 6 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 55 1 6 0 0 0 17 57 1 0 0 0 0 16 56 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 21 60 1 1 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 32 79 1 6 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 6 0 0 0 30 75 1 1 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 22 61 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 M END > <DATABASE_ID> NP0025696 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@]23C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]12C3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H50O3/c1-19-9-13-28(6)17-24(34)32-18-31(32,26(28)20(19)2)16-11-23-29(7)14-12-25(35-21(3)33)27(4,5)22(29)10-15-30(23,32)8/h11,16,19-20,22-26,34H,9-10,12-15,17-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,26-,28-,29+,30-,31-,32+/m1/s1 > <INCHI_KEY> CEZLSBHFLYYFLH-VVZNJVOISA-N > <FORMULA> C32H50O3 > <MOLECULAR_WEIGHT> 482.749 > <EXACT_MASS> 482.37599547 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 58.47017120103308 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5R,7S,10S,11R,14S,15R,16S,17R,20R,22S)-22-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-en-7-yl acetate > <ALOGPS_LOGP> 5.30 > <JCHEM_LOGP> 6.035837530999999 > <ALOGPS_LOGS> -7.15 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -0.14846947183725 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 140.98629999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.40e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5R,7S,10S,11R,14S,15R,16S,17R,20R,22S)-22-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-en-7-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)RDKit 3D 85 90 0 0 0 0 0 0 0 0999 V2000 5.2715 0.1289 4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 0.4112 3.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 1.0124 2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -0.1010 3.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.0946 2.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0664 -1.0158 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -0.9411 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -0.9455 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7599 -2.3651 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 0.1933 2.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9361 0.3942 3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 0.7711 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -0.2412 0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7591 -1.5260 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -0.5504 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6344 -1.4370 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.2876 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.2838 -1.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2852 1.1518 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 0.3648 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3333 0.8283 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2580 2.1181 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 0.9263 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 -0.3114 -2.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6922 -1.5716 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4053 -0.0745 -3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -0.8067 -4.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -0.2662 -5.0528 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1923 0.8482 -6.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 0.2284 -4.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3779 0.1094 -4.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -0.5386 -2.6711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6341 0.1439 3.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6307 1.4498 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.0131 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 0.5495 4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 0.5960 5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -0.9507 4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.0604 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -1.9957 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.9420 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 -0.0261 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -1.7779 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.8911 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.3606 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -3.0097 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 1.1241 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -0.4923 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 1.2119 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.7561 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.8986 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -1.9723 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -2.2939 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -1.3248 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 0.4035 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.1848 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.9450 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 1.9585 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 1.3956 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 0.1671 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 2.6906 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 1.8286 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 1.1027 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8425 -2.4352 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 -1.8523 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 -1.4136 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5050 0.9961 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3842 -0.3891 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -1.8775 -4.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9686 -0.7274 -5.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -1.0934 -5.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 0.4858 -6.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 1.7067 -5.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 1.2021 -6.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 1.2950 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 0.5641 -4.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.6239 -5.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -0.9384 -4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -1.6064 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 2.3372 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 1.5190 5.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 1.5030 5.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -1.0478 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -0.8955 5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -1.9881 4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 17 16 2 0 6 5 1 0 6 7 1 0 8 9 1 1 18 32 1 0 20 21 1 0 21 23 1 0 23 24 1 0 32 24 1 0 5 33 1 0 8 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 15 13 1 0 32 30 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 30 1 0 33 10 1 0 28 29 1 0 8 7 1 0 18 19 1 0 20 19 1 6 8 10 1 0 21 22 1 0 15 16 1 0 5 4 1 0 13 20 1 0 13 14 1 1 24 25 1 1 33 34 1 1 30 31 1 0 18 17 1 1 4 2 1 0 33 35 1 0 2 1 1 0 18 20 1 0 2 3 2 0 6 40 1 0 6 41 1 0 5 39 1 6 7 42 1 0 7 43 1 0 10 47 1 6 11 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 15 55 1 6 17 57 1 0 16 56 1 0 9 44 1 0 9 45 1 0 9 46 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 35 84 1 0 35 85 1 0 21 60 1 1 23 62 1 0 23 63 1 0 32 79 1 6 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 6 30 75 1 1 29 72 1 0 29 73 1 0 29 74 1 0 19 58 1 0 19 59 1 0 22 61 1 0 14 52 1 0 14 53 1 0 14 54 1 0 25 64 1 0 25 65 1 0 25 66 1 0 31 76 1 0 31 77 1 0 31 78 1 0 1 36 1 0 1 37 1 0 1 38 1 0 M END PDB for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.271 0.129 4.570 0.00 0.00 C+0 HETATM 2 C UNK 0 4.284 0.411 3.479 0.00 0.00 C+0 HETATM 3 O UNK 0 4.547 1.012 2.448 0.00 0.00 O+0 HETATM 4 O UNK 0 3.068 -0.101 3.815 0.00 0.00 O+0 HETATM 5 C UNK 0 2.000 0.095 2.863 0.00 0.00 C+0 HETATM 6 C UNK 0 2.066 -1.016 1.815 0.00 0.00 C+0 HETATM 7 C UNK 0 0.916 -0.941 0.813 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.503 -0.946 1.465 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.760 -2.365 2.023 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.523 0.193 2.554 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.936 0.394 3.134 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.948 0.771 2.045 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.047 -0.241 0.882 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.759 -1.526 1.393 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.580 -0.550 0.366 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.634 -1.437 -0.861 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.610 -1.288 -1.772 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.716 -0.284 -1.701 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.285 1.152 -1.437 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.933 0.365 -0.308 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.333 0.828 0.084 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.258 2.118 0.694 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.301 0.926 -1.092 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.304 -0.311 -2.013 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.692 -1.572 -1.204 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.405 -0.075 -3.085 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.110 -0.807 -4.384 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.837 -0.266 -5.053 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.192 0.848 -6.048 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.770 0.228 -4.027 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.378 0.109 -4.669 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.897 -0.539 -2.671 0.00 0.00 C+0 HETATM 33 C UNK 0 0.634 0.144 3.620 0.00 0.00 C+0 HETATM 34 C UNK 0 0.631 1.450 4.463 0.00 0.00 C+0 HETATM 35 C UNK 0 0.503 -1.013 4.631 0.00 0.00 C+0 HETATM 36 H UNK 0 6.243 0.550 4.296 0.00 0.00 H+0 HETATM 37 H UNK 0 4.940 0.596 5.500 0.00 0.00 H+0 HETATM 38 H UNK 0 5.383 -0.951 4.698 0.00 0.00 H+0 HETATM 39 H UNK 0 2.135 1.060 2.356 0.00 0.00 H+0 HETATM 40 H UNK 0 2.111 -1.996 2.302 0.00 0.00 H+0 HETATM 41 H UNK 0 3.014 -0.942 1.266 0.00 0.00 H+0 HETATM 42 H UNK 0 1.044 -0.026 0.219 0.00 0.00 H+0 HETATM 43 H UNK 0 1.021 -1.778 0.112 0.00 0.00 H+0 HETATM 44 H UNK 0 0.162 -2.891 2.283 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.369 -2.361 2.929 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.256 -3.010 1.291 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.322 1.124 1.996 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.275 -0.492 3.676 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.940 1.212 3.861 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.674 1.756 1.644 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.926 0.899 2.526 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.270 -1.972 2.256 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.830 -2.294 0.617 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.778 -1.325 1.733 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.183 0.404 -0.010 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.867 -2.185 -1.027 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.590 -1.945 -2.639 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.836 1.958 -1.909 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.230 1.396 -1.425 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.779 0.167 0.827 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.749 2.691 0.097 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.083 1.829 -1.680 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.310 1.103 -0.692 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.843 -2.435 -1.861 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.922 -1.852 -0.482 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.625 -1.414 -0.650 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.505 0.996 -3.307 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.384 -0.389 -2.702 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.986 -1.878 -4.181 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.969 -0.727 -5.061 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.416 -1.093 -5.641 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.906 0.486 -6.796 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.644 1.707 -5.540 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.309 1.202 -6.587 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.941 1.295 -3.832 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.602 0.564 -4.048 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.340 0.624 -5.634 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.111 -0.938 -4.842 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.850 -1.606 -2.936 0.00 0.00 H+0 HETATM 80 H UNK 0 0.619 2.337 3.821 0.00 0.00 H+0 HETATM 81 H UNK 0 1.520 1.519 5.100 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.235 1.503 5.131 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.497 -1.048 5.076 0.00 0.00 H+0 HETATM 84 H UNK 0 1.211 -0.896 5.460 0.00 0.00 H+0 HETATM 85 H UNK 0 0.712 -1.988 4.190 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 33 4 39 CONECT 6 5 7 40 41 CONECT 7 6 8 42 43 CONECT 8 9 15 7 10 CONECT 9 8 44 45 46 CONECT 10 11 33 8 47 CONECT 11 10 12 48 49 CONECT 12 11 13 50 51 CONECT 13 12 15 20 14 CONECT 14 13 52 53 54 CONECT 15 8 13 16 55 CONECT 16 17 15 56 CONECT 17 16 18 57 CONECT 18 32 19 17 20 CONECT 19 18 20 58 59 CONECT 20 21 19 13 18 CONECT 21 20 23 22 60 CONECT 22 21 61 CONECT 23 21 24 62 63 CONECT 24 23 32 26 25 CONECT 25 24 64 65 66 CONECT 26 24 27 67 68 CONECT 27 26 28 69 70 CONECT 28 27 30 29 71 CONECT 29 28 72 73 74 CONECT 30 32 28 31 75 CONECT 31 30 76 77 78 CONECT 32 18 24 30 79 CONECT 33 5 10 34 35 CONECT 34 33 80 81 82 CONECT 35 33 83 84 85 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 9 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 21 CONECT 61 22 CONECT 62 23 CONECT 63 23 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 34 CONECT 81 34 CONECT 82 34 CONECT 83 35 CONECT 84 35 CONECT 85 35 MASTER 0 0 0 0 0 0 0 0 85 0 180 0 END SMILES for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@]23C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]12C3([H])[H] INCHI for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene)InChI=1S/C32H50O3/c1-19-9-13-28(6)17-24(34)32-18-31(32,26(28)20(19)2)16-11-23-29(7)14-12-25(35-21(3)33)27(4,5)22(29)10-15-30(23,32)8/h11,16,19-20,22-26,34H,9-10,12-15,17-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,26-,28-,29+,30-,31-,32+/m1/s1 3D Structure for NP0025696 (3beta-acetoxy-15alpha-hydroxy-13,27-cyclours-11-ene) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H50O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 482.7490 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 482.37600 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5R,7S,10S,11R,14S,15R,16S,17R,20R,22S)-22-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-en-7-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5R,7S,10S,11R,14S,15R,16S,17R,20R,22S)-22-hydroxy-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-en-7-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@]23C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]12C3([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H50O3/c1-19-9-13-28(6)17-24(34)32-18-31(32,26(28)20(19)2)16-11-23-29(7)14-12-25(35-21(3)33)27(4,5)22(29)10-15-30(23,32)8/h11,16,19-20,22-26,34H,9-10,12-15,17-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,26-,28-,29+,30-,31-,32+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CEZLSBHFLYYFLH-VVZNJVOISA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 15512940 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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