Showing NP-Card for 2-oxo-20(29)-lupen-3beta-ol (NP0041113)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:06:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041113 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-oxo-20(29)-lupen-3beta-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-oxo-20(29)-lupen-3beta-ol is found in Fagus hayatae. It was first documented in 2012 (Lai, Y.-C., et al.). Based on a literature review very few articles have been published on 3beta-Hydroxylupa-20(29)-ene-2-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)Mrv1652306212101063D 80 84 0 0 0 0 999 V2000 -2.3100 -1.7863 4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.6865 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -4.1397 3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.3720 2.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9836 -2.6499 3.8040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9830 -1.4914 3.6465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6533 -0.8891 2.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3163 -1.7701 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.5681 2.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5047 1.1871 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0477 0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6497 2.0171 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.4438 0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0139 -0.6131 0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5644 -0.1723 -0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1507 1.2652 -0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8910 1.8423 -2.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6473 0.9761 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 1.8281 -1.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1856 2.6310 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 2.1793 -3.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 4.0759 -3.1292 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5068 4.6825 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 4.1919 -3.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8563 5.6946 -3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 3.8116 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 3.3459 -2.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9063 3.4599 -2.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2287 2.9191 -1.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5789 1.4456 -0.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1292 0.5561 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.9374 2.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0545 -0.7353 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -2.0802 4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -4.3227 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -4.4714 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -4.7597 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -3.0441 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -2.7236 4.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -3.6035 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -1.8341 3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.7577 4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.7063 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.4673 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -2.8286 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 0.6289 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 1.1678 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 2.2462 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.7238 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 1.7583 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 3.0452 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 2.0355 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.0954 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -1.6672 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -0.0592 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.2583 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.8936 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.8963 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 0.9974 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 1.3012 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.0799 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 0.8057 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 2.2524 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 4.6031 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 4.1240 -4.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 5.8969 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 6.3285 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 6.0304 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 3.7566 -5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 2.8598 -5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 4.5593 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 3.8292 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 2.9601 -3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 4.5077 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 3.0354 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 3.5864 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.8311 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.5061 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6619 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.2570 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 17 16 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 24 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 29 30 1 0 0 0 0 22 23 1 0 0 0 0 16 30 1 0 0 0 0 24 25 1 6 0 0 0 11 12 1 1 0 0 0 24 26 1 0 0 0 0 16 15 1 0 0 0 0 20 21 2 0 0 0 0 32 7 1 0 0 0 0 30 31 1 6 0 0 0 30 11 1 0 0 0 0 13 14 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 32 1 0 0 0 0 17 18 1 6 0 0 0 7 8 1 6 0 0 0 13 32 1 0 0 0 0 4 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 3 0 0 0 27 17 1 0 0 0 0 2 3 1 0 0 0 0 13 53 1 6 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 16 58 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 27 72 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 22 64 1 1 0 0 0 23 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 32 80 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 6 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 M END 3D MOL for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -2.3100 -1.7863 4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.6865 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -4.1397 3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.3720 2.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9836 -2.6499 3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -1.4914 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.8891 2.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3163 -1.7701 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.5681 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.1871 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 1.0477 0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6497 2.0171 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.4438 0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0139 -0.6131 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -0.1723 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 1.2652 -0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8910 1.8423 -2.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6473 0.9761 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 1.8281 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 2.6310 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 2.1793 -3.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 4.0759 -3.1292 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5068 4.6825 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 4.1919 -3.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8563 5.6946 -3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 3.8116 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 3.3459 -2.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9063 3.4599 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.9191 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 1.4456 -0.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1292 0.5561 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.9374 2.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0545 -0.7353 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -2.0802 4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -4.3227 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -4.4714 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -4.7597 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -3.0441 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -2.7236 4.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -3.6035 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -1.8341 3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.7577 4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.7063 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.4673 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -2.8286 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 0.6289 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 1.1678 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 2.2462 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.7238 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 1.7583 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 3.0452 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 2.0355 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.0954 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -1.6672 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -0.0592 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.2583 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.8936 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.8963 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 0.9974 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 1.3012 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.0799 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 0.8057 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 2.2524 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 4.6031 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 4.1240 -4.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 5.8969 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 6.3285 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 6.0304 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 3.7566 -5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 2.8598 -5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 4.5593 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 3.8292 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 2.9601 -3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 4.5077 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 3.0354 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 3.5864 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.8311 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.5061 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6619 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.2570 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 9 7 1 0 17 16 1 0 27 28 1 0 28 29 1 0 27 24 1 0 17 19 1 0 19 20 1 0 20 22 1 0 22 24 1 0 29 30 1 0 22 23 1 0 16 30 1 0 24 25 1 6 11 12 1 1 24 26 1 0 16 15 1 0 20 21 2 0 32 7 1 0 30 31 1 6 30 11 1 0 13 14 1 0 13 11 1 0 14 15 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 32 1 0 17 18 1 6 7 8 1 6 13 32 1 0 4 2 1 0 11 10 1 0 2 1 2 3 27 17 1 0 2 3 1 0 13 53 1 6 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 16 58 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 18 59 1 0 18 60 1 0 18 61 1 0 10 48 1 0 10 49 1 0 9 46 1 0 9 47 1 0 12 50 1 0 12 51 1 0 12 52 1 0 31 77 1 0 31 78 1 0 31 79 1 0 27 72 1 1 19 62 1 0 19 63 1 0 22 64 1 1 23 65 1 0 25 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 26 71 1 0 32 80 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 6 8 43 1 0 8 44 1 0 8 45 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 M END 3D SDF for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)Mrv1652306212101063D 80 84 0 0 0 0 999 V2000 -2.3100 -1.7863 4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.6865 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -4.1397 3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.3720 2.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9836 -2.6499 3.8040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9830 -1.4914 3.6465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6533 -0.8891 2.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3163 -1.7701 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.5681 2.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5047 1.1871 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0477 0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6497 2.0171 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.4438 0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0139 -0.6131 0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5644 -0.1723 -0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1507 1.2652 -0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8910 1.8423 -2.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6473 0.9761 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 1.8281 -1.8992 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1856 2.6310 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 2.1793 -3.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 4.0759 -3.1292 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5068 4.6825 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 4.1919 -3.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8563 5.6946 -3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 3.8116 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 3.3459 -2.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9063 3.4599 -2.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2287 2.9191 -1.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5789 1.4456 -0.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1292 0.5561 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.9374 2.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0545 -0.7353 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -2.0802 4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -4.3227 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -4.4714 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -4.7597 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -3.0441 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -2.7236 4.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -3.6035 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -1.8341 3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.7577 4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.7063 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.4673 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -2.8286 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 0.6289 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 1.1678 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 2.2462 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.7238 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 1.7583 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 3.0452 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 2.0355 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.0954 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -1.6672 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -0.0592 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.2583 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.8936 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.8963 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 0.9974 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 1.3012 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.0799 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 0.8057 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 2.2524 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 4.6031 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 4.1240 -4.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 5.8969 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 6.3285 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 6.0304 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 3.7566 -5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 2.8598 -5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 4.5593 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 3.8292 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 2.9601 -3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 4.5077 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 3.0354 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 3.5864 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.8311 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.5061 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6619 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.2570 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 17 16 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 24 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 29 30 1 0 0 0 0 22 23 1 0 0 0 0 16 30 1 0 0 0 0 24 25 1 6 0 0 0 11 12 1 1 0 0 0 24 26 1 0 0 0 0 16 15 1 0 0 0 0 20 21 2 0 0 0 0 32 7 1 0 0 0 0 30 31 1 6 0 0 0 30 11 1 0 0 0 0 13 14 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 32 1 0 0 0 0 17 18 1 6 0 0 0 7 8 1 6 0 0 0 13 32 1 0 0 0 0 4 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 3 0 0 0 27 17 1 0 0 0 0 2 3 1 0 0 0 0 13 53 1 6 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 16 58 1 1 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 27 72 1 1 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 22 64 1 1 0 0 0 23 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 32 80 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 4 38 1 6 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 M END > <DATABASE_ID> NP0041113 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(=O)C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-20,22-25,32H,1,9-17H2,2-8H3/t19-,20+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1 > <INCHI_KEY> ITRZNXCPANBMMO-SSOMOOFRSA-N > <FORMULA> C30H48O2 > <MOLECULAR_WEIGHT> 440.712 > <EXACT_MASS> 440.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 53.8571390873432 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-one > <ALOGPS_LOGP> 5.33 > <JCHEM_LOGP> 6.784481362 > <ALOGPS_LOGS> -6.38 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.19944352887134 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.974920048350924 > <JCHEM_PKA_STRONGEST_BASIC> -3.684569457747446 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 131.37239999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.83e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -2.3100 -1.7863 4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -2.6865 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -4.1397 3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.3720 2.8206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9836 -2.6499 3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -1.4914 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.8891 2.2759 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3163 -1.7701 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.5681 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.1871 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 1.0477 0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6497 2.0171 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.4438 0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0139 -0.6131 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -0.1723 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 1.2652 -0.8737 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8910 1.8423 -2.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6473 0.9761 -3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 1.8281 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 2.6310 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 2.1793 -3.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 4.0759 -3.1292 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5068 4.6825 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 4.1919 -3.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8563 5.6946 -3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 3.8116 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 3.3459 -2.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9063 3.4599 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.9191 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 1.4456 -0.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1292 0.5561 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.9374 2.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0545 -0.7353 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -2.0802 4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -4.3227 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -4.4714 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -4.7597 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -3.0441 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 -2.7236 4.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -3.6035 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -1.8341 3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.7577 4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.7063 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.4673 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -2.8286 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 0.6289 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 1.1678 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 2.2462 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.7238 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 1.7583 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 3.0452 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 2.0355 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.0954 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -1.6672 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -0.0592 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.2583 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.8936 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.8963 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 0.9974 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 1.3012 -4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.0799 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 0.8057 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 2.2524 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 4.6031 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 4.1240 -4.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 5.8969 -3.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 6.3285 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 6.0304 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 3.7566 -5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 2.8598 -5.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 4.5593 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 3.8292 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 2.9601 -3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 4.5077 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 3.0354 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 3.5864 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.8311 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.5061 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6619 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.2570 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 9 7 1 0 17 16 1 0 27 28 1 0 28 29 1 0 27 24 1 0 17 19 1 0 19 20 1 0 20 22 1 0 22 24 1 0 29 30 1 0 22 23 1 0 16 30 1 0 24 25 1 6 11 12 1 1 24 26 1 0 16 15 1 0 20 21 2 0 32 7 1 0 30 31 1 6 30 11 1 0 13 14 1 0 13 11 1 0 14 15 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 32 1 0 17 18 1 6 7 8 1 6 13 32 1 0 4 2 1 0 11 10 1 0 2 1 2 3 27 17 1 0 2 3 1 0 13 53 1 6 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 16 58 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 18 59 1 0 18 60 1 0 18 61 1 0 10 48 1 0 10 49 1 0 9 46 1 0 9 47 1 0 12 50 1 0 12 51 1 0 12 52 1 0 31 77 1 0 31 78 1 0 31 79 1 0 27 72 1 1 19 62 1 0 19 63 1 0 22 64 1 1 23 65 1 0 25 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 26 71 1 0 32 80 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 4 38 1 6 8 43 1 0 8 44 1 0 8 45 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 M END PDB for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -2.310 -1.786 4.095 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.519 -2.687 3.487 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.919 -4.140 3.445 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.188 -2.372 2.821 0.00 0.00 C+0 HETATM 5 C UNK 0 0.984 -2.650 3.804 0.00 0.00 C+0 HETATM 6 C UNK 0 1.983 -1.491 3.647 0.00 0.00 C+0 HETATM 7 C UNK 0 1.653 -0.889 2.276 0.00 0.00 C+0 HETATM 8 C UNK 0 2.316 -1.770 1.186 0.00 0.00 C+0 HETATM 9 C UNK 0 2.098 0.568 2.098 0.00 0.00 C+0 HETATM 10 C UNK 0 1.505 1.187 0.815 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.054 1.048 0.673 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.650 2.017 1.752 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.494 -0.444 0.982 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.014 -0.613 0.876 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.564 -0.172 -0.483 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.151 1.265 -0.874 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.891 1.842 -2.163 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.647 0.976 -3.422 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.423 1.828 -1.899 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.186 2.631 -2.926 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.176 2.179 -3.505 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.748 4.076 -3.129 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.507 4.683 -4.173 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.227 4.192 -3.407 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.856 5.695 -3.262 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.902 3.812 -4.866 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.441 3.346 -2.332 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.906 3.460 -2.427 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.229 2.919 -1.164 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.579 1.446 -0.818 0.00 0.00 C+0 HETATM 31 C UNK 0 0.129 0.556 -1.884 0.00 0.00 C+0 HETATM 32 C UNK 0 0.104 -0.937 2.319 0.00 0.00 C+0 HETATM 33 H UNK 0 -2.054 -0.735 4.166 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.248 -2.080 4.557 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.869 -4.323 3.957 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.032 -4.471 2.408 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.157 -4.760 3.929 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.094 -3.044 1.956 0.00 0.00 H+0 HETATM 39 H UNK 0 0.662 -2.724 4.849 0.00 0.00 H+0 HETATM 40 H UNK 0 1.461 -3.603 3.547 0.00 0.00 H+0 HETATM 41 H UNK 0 3.019 -1.834 3.733 0.00 0.00 H+0 HETATM 42 H UNK 0 1.813 -0.758 4.445 0.00 0.00 H+0 HETATM 43 H UNK 0 3.409 -1.706 1.262 0.00 0.00 H+0 HETATM 44 H UNK 0 2.050 -1.467 0.170 0.00 0.00 H+0 HETATM 45 H UNK 0 2.056 -2.829 1.279 0.00 0.00 H+0 HETATM 46 H UNK 0 3.193 0.629 2.054 0.00 0.00 H+0 HETATM 47 H UNK 0 1.803 1.168 2.966 0.00 0.00 H+0 HETATM 48 H UNK 0 1.790 2.246 0.783 0.00 0.00 H+0 HETATM 49 H UNK 0 2.018 0.724 -0.029 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.340 1.758 2.767 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.305 3.045 1.607 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.740 2.035 1.770 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.078 -1.095 0.208 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.281 -1.667 1.008 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.523 -0.059 1.672 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.654 -0.258 -0.431 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.238 -0.894 -1.238 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.550 1.896 -0.070 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.499 0.997 -4.109 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.784 1.301 -4.004 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.506 -0.080 -3.181 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.817 0.806 -1.922 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.663 2.252 -0.917 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.008 4.603 -2.202 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.303 4.124 -4.294 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.830 5.897 -3.585 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.506 6.329 -3.877 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.959 6.030 -2.224 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.823 3.757 -5.041 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.346 2.860 -5.161 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.294 4.559 -5.566 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.701 3.829 -1.375 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.517 2.960 -3.318 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.604 4.508 -2.519 0.00 0.00 H+0 HETATM 75 H UNK 0 0.857 3.035 -1.274 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.525 3.586 -0.349 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.130 0.831 -2.904 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.101 -0.506 -1.783 0.00 0.00 H+0 HETATM 79 H UNK 0 1.216 0.662 -1.851 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.230 -0.257 3.110 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 4 1 3 CONECT 3 2 35 36 37 CONECT 4 5 32 2 38 CONECT 5 6 4 39 40 CONECT 6 7 5 41 42 CONECT 7 9 32 6 8 CONECT 8 7 43 44 45 CONECT 9 10 7 46 47 CONECT 10 9 11 48 49 CONECT 11 12 30 13 10 CONECT 12 11 50 51 52 CONECT 13 14 11 32 53 CONECT 14 13 15 54 55 CONECT 15 16 14 56 57 CONECT 16 17 30 15 58 CONECT 17 16 19 18 27 CONECT 18 17 59 60 61 CONECT 19 17 20 62 63 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 24 23 64 CONECT 23 22 65 CONECT 24 27 22 25 26 CONECT 25 24 66 67 68 CONECT 26 24 69 70 71 CONECT 27 28 24 17 72 CONECT 28 27 29 73 74 CONECT 29 28 30 75 76 CONECT 30 29 16 31 11 CONECT 31 30 77 78 79 CONECT 32 7 4 13 80 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 19 CONECT 64 22 CONECT 65 23 CONECT 66 25 CONECT 67 25 CONECT 68 25 CONECT 69 26 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 31 CONECT 79 31 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)[H]O[C@@]1([H])C(=O)C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0041113 (2-oxo-20(29)-lupen-3beta-ol)InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-20,22-25,32H,1,9-17H2,2-8H3/t19-,20+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1 3D Structure for NP0041113 (2-oxo-20(29)-lupen-3beta-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-16-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C(=O)C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-20,22-25,32H,1,9-17H2,2-8H3/t19-,20+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ITRZNXCPANBMMO-SSOMOOFRSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 56956589 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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