Showing NP-Card for (20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+ (NP0035450)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:53:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+ is found in Acnistus arborescens. It was first documented in 2010 (Roumy, V., et al.). Based on a literature review very few articles have been published on (20R,22R)-1-Oxo-12beta,20,22-trihydroxy-16beta-acetoxy-3beta,4beta:5Beta,6beta-diepoxyergosta-24-ene-26-oic acid delta-lactone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)Mrv1652306202120533D 79 85 0 0 0 0 999 V2000 -4.8165 -1.3577 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -2.0222 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -3.1782 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.1427 -0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -1.6584 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9340 -2.5867 0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8844 -2.1174 1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5726 -2.5664 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6508 -4.0983 0.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0421 -4.6143 0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9232 -3.9827 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -3.7832 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5104 -4.4872 1.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7358 -3.8971 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -3.8313 2.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1931 -2.4650 3.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7083 -2.1606 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -1.8261 4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -2.3204 1.9049 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6845 -1.3597 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -1.9732 2.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2115 -0.4482 2.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2742 -0.0702 2.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3741 1.3442 2.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -0.5792 1.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5879 0.0865 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -0.5348 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4344 0.7992 1.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9397 0.4844 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 1.3326 2.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 1.9837 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5829 1.7744 -0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4511 3.0689 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 2.8999 -3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 4.2505 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 5.6113 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 4.2796 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 5.3089 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 3.1036 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -0.9481 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -0.5680 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -2.0967 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -2.2041 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.5147 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -3.6323 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.5242 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.2179 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -4.4921 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -4.5074 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -5.6930 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -5.5733 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -4.4345 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 -2.3972 4.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -1.6964 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -0.3620 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -1.2582 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -1.7116 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -2.4589 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.0891 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 0.1324 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.4981 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.5186 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 1.1751 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.1663 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.2176 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.9840 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -0.2669 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 1.3643 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 0.1117 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.1647 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 2.3153 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.4282 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.0373 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 3.8231 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.5213 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 2.1790 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 5.5896 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 6.0762 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 6.2610 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 19 17 1 0 0 0 0 19 12 1 0 0 0 0 31 32 1 0 0 0 0 39 37 1 0 0 0 0 37 35 1 0 0 0 0 35 33 2 0 0 0 0 33 32 1 0 0 0 0 21 22 1 0 0 0 0 17 18 2 0 0 0 0 8 7 1 0 0 0 0 37 38 2 0 0 0 0 25 23 1 0 0 0 0 33 34 1 0 0 0 0 23 22 1 0 0 0 0 35 36 1 0 0 0 0 25 7 1 0 0 0 0 19 20 1 6 0 0 0 16 15 1 0 0 0 0 12 11 1 6 0 0 0 10 11 1 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 8 47 1 6 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 12 10 1 0 0 0 0 25 26 1 6 0 0 0 6 5 1 0 0 0 0 28 30 1 1 0 0 0 5 27 1 0 0 0 0 31 71 1 6 0 0 0 27 25 1 0 0 0 0 28 29 1 0 0 0 0 7 6 1 0 0 0 0 27 66 1 1 0 0 0 10 9 1 0 0 0 0 7 46 1 1 0 0 0 27 28 1 0 0 0 0 21 58 1 1 0 0 0 15 14 1 0 0 0 0 9 8 1 0 0 0 0 5 4 1 0 0 0 0 28 31 1 0 0 0 0 4 2 1 0 0 0 0 31 39 1 0 0 0 0 2 1 1 0 0 0 0 21 8 1 0 0 0 0 2 3 2 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 15 52 1 1 0 0 0 13 51 1 1 0 0 0 10 50 1 6 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 23 61 1 1 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 43 1 1 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 24 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 30 70 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 M END 3D MOL for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)RDKit 3D 79 85 0 0 0 0 0 0 0 0999 V2000 -4.8165 -1.3577 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -2.0222 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -3.1782 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.1427 -0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -1.6584 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9340 -2.5867 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -2.1174 1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5726 -2.5664 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6508 -4.0983 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -4.6143 0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9232 -3.9827 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -3.7832 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5104 -4.4872 1.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7358 -3.8971 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -3.8313 2.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1931 -2.4650 3.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -2.1606 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -1.8261 4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -2.3204 1.9049 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6845 -1.3597 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -1.9732 2.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2115 -0.4482 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -0.0702 2.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3741 1.3442 2.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -0.5792 1.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5879 0.0865 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -0.5348 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4344 0.7992 1.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9397 0.4844 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 1.3326 2.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 1.9837 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5829 1.7744 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 3.0689 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 2.8999 -3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 4.2505 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 5.6113 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 4.2796 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 5.3089 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 3.1036 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -0.9481 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -0.5680 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -2.0967 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -2.2041 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.5147 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -3.6323 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.5242 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.2179 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -4.4921 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -4.5074 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -5.6930 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -5.5733 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -4.4345 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 -2.3972 4.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -1.6964 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -0.3620 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -1.2582 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -1.7116 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -2.4589 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.0891 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 0.1324 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.4981 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.5186 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 1.1751 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.1663 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.2176 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.9840 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -0.2669 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 1.3643 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 0.1117 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.1647 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 2.3153 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.4282 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.0373 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 3.8231 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.5213 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 2.1790 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 5.5896 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 6.0762 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 6.2610 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 19 17 1 0 19 12 1 0 31 32 1 0 39 37 1 0 37 35 1 0 35 33 2 0 33 32 1 0 21 22 1 0 17 18 2 0 8 7 1 0 37 38 2 0 25 23 1 0 33 34 1 0 23 22 1 0 35 36 1 0 25 7 1 0 19 20 1 6 16 15 1 0 12 11 1 6 10 11 1 0 16 17 1 0 13 14 1 0 15 13 1 0 8 47 1 6 19 21 1 0 23 24 1 0 12 10 1 0 25 26 1 6 6 5 1 0 28 30 1 1 5 27 1 0 31 71 1 6 27 25 1 0 28 29 1 0 7 6 1 0 27 66 1 1 10 9 1 0 7 46 1 1 27 28 1 0 21 58 1 1 15 14 1 0 9 8 1 0 5 4 1 0 28 31 1 0 4 2 1 0 31 39 1 0 2 1 1 0 21 8 1 0 2 3 2 0 16 53 1 0 16 54 1 0 15 52 1 1 13 51 1 1 10 50 1 6 9 48 1 0 9 49 1 0 23 61 1 1 22 59 1 0 22 60 1 0 6 44 1 0 6 45 1 0 5 43 1 1 32 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 20 55 1 0 20 56 1 0 20 57 1 0 24 62 1 0 26 63 1 0 26 64 1 0 26 65 1 0 30 70 1 0 29 67 1 0 29 68 1 0 29 69 1 0 1 40 1 0 1 41 1 0 1 42 1 0 M END 3D SDF for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)Mrv1652306202120533D 79 85 0 0 0 0 999 V2000 -4.8165 -1.3577 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -2.0222 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -3.1782 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.1427 -0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -1.6584 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9340 -2.5867 0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8844 -2.1174 1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5726 -2.5664 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6508 -4.0983 0.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0421 -4.6143 0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9232 -3.9827 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -3.7832 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5104 -4.4872 1.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7358 -3.8971 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -3.8313 2.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1931 -2.4650 3.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7083 -2.1606 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -1.8261 4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -2.3204 1.9049 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6845 -1.3597 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -1.9732 2.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2115 -0.4482 2.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2742 -0.0702 2.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3741 1.3442 2.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -0.5792 1.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5879 0.0865 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -0.5348 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4344 0.7992 1.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9397 0.4844 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 1.3326 2.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 1.9837 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5829 1.7744 -0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4511 3.0689 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 2.8999 -3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 4.2505 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 5.6113 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 4.2796 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 5.3089 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 3.1036 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -0.9481 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -0.5680 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -2.0967 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -2.2041 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.5147 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -3.6323 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.5242 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.2179 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -4.4921 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -4.5074 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -5.6930 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -5.5733 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -4.4345 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 -2.3972 4.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -1.6964 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -0.3620 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -1.2582 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -1.7116 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -2.4589 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.0891 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 0.1324 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.4981 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.5186 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 1.1751 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.1663 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.2176 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.9840 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -0.2669 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 1.3643 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 0.1117 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.1647 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 2.3153 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.4282 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.0373 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 3.8231 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.5213 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 2.1790 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 5.5896 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 6.0762 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 6.2610 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 19 17 1 0 0 0 0 19 12 1 0 0 0 0 31 32 1 0 0 0 0 39 37 1 0 0 0 0 37 35 1 0 0 0 0 35 33 2 0 0 0 0 33 32 1 0 0 0 0 21 22 1 0 0 0 0 17 18 2 0 0 0 0 8 7 1 0 0 0 0 37 38 2 0 0 0 0 25 23 1 0 0 0 0 33 34 1 0 0 0 0 23 22 1 0 0 0 0 35 36 1 0 0 0 0 25 7 1 0 0 0 0 19 20 1 6 0 0 0 16 15 1 0 0 0 0 12 11 1 6 0 0 0 10 11 1 0 0 0 0 16 17 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 8 47 1 6 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 12 10 1 0 0 0 0 25 26 1 6 0 0 0 6 5 1 0 0 0 0 28 30 1 1 0 0 0 5 27 1 0 0 0 0 31 71 1 6 0 0 0 27 25 1 0 0 0 0 28 29 1 0 0 0 0 7 6 1 0 0 0 0 27 66 1 1 0 0 0 10 9 1 0 0 0 0 7 46 1 1 0 0 0 27 28 1 0 0 0 0 21 58 1 1 0 0 0 15 14 1 0 0 0 0 9 8 1 0 0 0 0 5 4 1 0 0 0 0 28 31 1 0 0 0 0 4 2 1 0 0 0 0 31 39 1 0 0 0 0 2 1 1 0 0 0 0 21 8 1 0 0 0 0 2 3 2 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 15 52 1 1 0 0 0 13 51 1 1 0 0 0 10 50 1 6 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 23 61 1 1 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 5 43 1 1 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 24 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 30 70 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 M END > <DATABASE_ID> NP0035450 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[C@@]3([H])O[C@]33[C@@]4([H])O[C@@]4([H])C([H])([H])C(=O)[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(C([H])([H])[H])C3([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O9/c1-12-7-22(38-26(34)13(12)2)29(6,35)24-18(36-14(3)31)9-16-15-8-23-30(39-23)25-19(37-25)11-21(33)28(30,5)17(15)10-20(32)27(16,24)4/h15-20,22-25,32,35H,7-11H2,1-6H3/t15-,16-,17-,18-,19-,20+,22+,23+,24-,25-,27+,28-,29-,30-/m0/s1 > <INCHI_KEY> LBOJKFRDTKZSKQ-DHLAXMAJSA-N > <FORMULA> C30H40O9 > <MOLECULAR_WEIGHT> 544.641 > <EXACT_MASS> 544.267232868 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 57.904156076410985 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,7S,8S,10R,12S,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-18-hydroxy-2,17-dimethyl-3-oxo-6,9-dioxahexacyclo[10.7.0.0^{2,8}.0^{5,7}.0^{8,10}.0^{13,17}]nonadecan-15-yl acetate > <ALOGPS_LOGP> 1.35 > <JCHEM_LOGP> 1.7355282549999975 > <ALOGPS_LOGS> -3.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.704089541499712 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.649672811019045 > <JCHEM_PKA_STRONGEST_BASIC> -2.941596698631855 > <JCHEM_POLAR_SURFACE_AREA> 135.19 > <JCHEM_REFRACTIVITY> 135.86690000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.00e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,7S,8S,10R,12S,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-18-hydroxy-2,17-dimethyl-3-oxo-6,9-dioxahexacyclo[10.7.0.0^{2,8}.0^{5,7}.0^{8,10}.0^{13,17}]nonadecan-15-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)RDKit 3D 79 85 0 0 0 0 0 0 0 0999 V2000 -4.8165 -1.3577 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -2.0222 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -3.1782 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.1427 -0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -1.6584 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9340 -2.5867 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -2.1174 1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5726 -2.5664 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6508 -4.0983 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -4.6143 0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9232 -3.9827 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -3.7832 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5104 -4.4872 1.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7358 -3.8971 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -3.8313 2.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1931 -2.4650 3.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -2.1606 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -1.8261 4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -2.3204 1.9049 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6845 -1.3597 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -1.9732 2.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2115 -0.4482 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -0.0702 2.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3741 1.3442 2.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -0.5792 1.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5879 0.0865 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 -0.5348 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4344 0.7992 1.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9397 0.4844 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 1.3326 2.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 1.9837 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5829 1.7744 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 3.0689 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 2.8999 -3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 4.2505 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 5.6113 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 4.2796 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 5.3089 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 3.1036 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -0.9481 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -0.5680 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -2.0967 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -2.2041 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -2.5147 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -3.6323 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.5242 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.2179 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -4.4921 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -4.5074 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -5.6930 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -5.5733 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -4.4345 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 -2.3972 4.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -1.6964 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -0.3620 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -1.2582 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -1.7116 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -2.4589 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.0891 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 0.1324 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.4981 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.5186 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 1.1751 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.1663 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.2176 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.9840 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -0.2669 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 1.3643 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 0.1117 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.1647 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 2.3153 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.4282 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.0373 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 3.8231 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.5213 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 2.1790 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 5.5896 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 6.0762 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 6.2610 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 19 17 1 0 19 12 1 0 31 32 1 0 39 37 1 0 37 35 1 0 35 33 2 0 33 32 1 0 21 22 1 0 17 18 2 0 8 7 1 0 37 38 2 0 25 23 1 0 33 34 1 0 23 22 1 0 35 36 1 0 25 7 1 0 19 20 1 6 16 15 1 0 12 11 1 6 10 11 1 0 16 17 1 0 13 14 1 0 15 13 1 0 8 47 1 6 19 21 1 0 23 24 1 0 12 10 1 0 25 26 1 6 6 5 1 0 28 30 1 1 5 27 1 0 31 71 1 6 27 25 1 0 28 29 1 0 7 6 1 0 27 66 1 1 10 9 1 0 7 46 1 1 27 28 1 0 21 58 1 1 15 14 1 0 9 8 1 0 5 4 1 0 28 31 1 0 4 2 1 0 31 39 1 0 2 1 1 0 21 8 1 0 2 3 2 0 16 53 1 0 16 54 1 0 15 52 1 1 13 51 1 1 10 50 1 6 9 48 1 0 9 49 1 0 23 61 1 1 22 59 1 0 22 60 1 0 6 44 1 0 6 45 1 0 5 43 1 1 32 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 20 55 1 0 20 56 1 0 20 57 1 0 24 62 1 0 26 63 1 0 26 64 1 0 26 65 1 0 30 70 1 0 29 67 1 0 29 68 1 0 29 69 1 0 1 40 1 0 1 41 1 0 1 42 1 0 M END PDB for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.816 -1.358 -2.865 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.364 -2.022 -1.601 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.616 -3.178 -1.297 0.00 0.00 O+0 HETATM 4 O UNK 0 -3.644 -1.143 -0.846 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.149 -1.658 0.390 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.934 -2.587 0.141 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.884 -2.117 1.146 0.00 0.00 C+0 HETATM 8 C UNK 0 0.573 -2.566 0.945 0.00 0.00 C+0 HETATM 9 C UNK 0 0.651 -4.098 0.960 0.00 0.00 C+0 HETATM 10 C UNK 0 2.042 -4.614 0.961 0.00 0.00 C+0 HETATM 11 O UNK 0 2.923 -3.983 0.042 0.00 0.00 O+0 HETATM 12 C UNK 0 3.220 -3.783 1.447 0.00 0.00 C+0 HETATM 13 C UNK 0 4.510 -4.487 1.898 0.00 0.00 C+0 HETATM 14 O UNK 0 5.736 -3.897 1.433 0.00 0.00 O+0 HETATM 15 C UNK 0 5.489 -3.831 2.840 0.00 0.00 C+0 HETATM 16 C UNK 0 5.193 -2.465 3.352 0.00 0.00 C+0 HETATM 17 C UNK 0 3.708 -2.161 3.285 0.00 0.00 C+0 HETATM 18 O UNK 0 3.110 -1.826 4.310 0.00 0.00 O+0 HETATM 19 C UNK 0 3.003 -2.320 1.905 0.00 0.00 C+0 HETATM 20 C UNK 0 3.684 -1.360 0.904 0.00 0.00 C+0 HETATM 21 C UNK 0 1.467 -1.973 2.078 0.00 0.00 C+0 HETATM 22 C UNK 0 1.212 -0.448 2.275 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.274 -0.070 2.393 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.374 1.344 2.498 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.076 -0.579 1.179 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.588 0.087 -0.131 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.634 -0.535 1.343 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.434 0.799 1.471 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.940 0.484 1.619 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.035 1.333 2.773 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.198 1.984 0.484 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.583 1.774 -0.972 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.451 3.069 -1.737 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.169 2.900 -3.204 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.595 4.250 -1.101 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.440 5.611 -1.716 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.001 4.280 0.334 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.384 5.309 0.876 0.00 0.00 O+0 HETATM 39 O UNK 0 -3.975 3.104 1.006 0.00 0.00 O+0 HETATM 40 H UNK 0 -3.955 -0.948 -3.399 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.534 -0.568 -2.630 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.301 -2.097 -3.509 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.951 -2.204 0.904 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.568 -2.515 -0.889 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.209 -3.632 0.318 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.195 -2.524 2.124 0.00 0.00 H+0 HETATM 47 H UNK 0 0.937 -2.218 -0.027 0.00 0.00 H+0 HETATM 48 H UNK 0 0.141 -4.492 1.847 0.00 0.00 H+0 HETATM 49 H UNK 0 0.127 -4.507 0.088 0.00 0.00 H+0 HETATM 50 H UNK 0 2.085 -5.693 1.041 0.00 0.00 H+0 HETATM 51 H UNK 0 4.482 -5.573 1.906 0.00 0.00 H+0 HETATM 52 H UNK 0 6.103 -4.434 3.493 0.00 0.00 H+0 HETATM 53 H UNK 0 5.507 -2.397 4.400 0.00 0.00 H+0 HETATM 54 H UNK 0 5.747 -1.696 2.803 0.00 0.00 H+0 HETATM 55 H UNK 0 3.828 -0.362 1.333 0.00 0.00 H+0 HETATM 56 H UNK 0 3.101 -1.258 -0.017 0.00 0.00 H+0 HETATM 57 H UNK 0 4.677 -1.712 0.604 0.00 0.00 H+0 HETATM 58 H UNK 0 1.125 -2.459 3.006 0.00 0.00 H+0 HETATM 59 H UNK 0 1.726 -0.089 3.175 0.00 0.00 H+0 HETATM 60 H UNK 0 1.653 0.132 1.458 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.665 -0.498 3.325 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.280 1.519 2.834 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.612 1.175 -0.076 0.00 0.00 H+0 HETATM 64 H UNK 0 0.449 -0.166 -0.368 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.174 -0.218 -1.001 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.781 -0.984 2.343 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.101 -0.267 2.402 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.510 1.364 1.938 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.382 0.112 0.692 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.543 2.165 2.888 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.160 2.315 0.573 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.617 1.428 -1.074 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.921 1.037 -1.427 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.276 3.823 -3.778 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.153 2.521 -3.351 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.871 2.179 -3.638 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.923 5.590 -2.678 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.420 6.076 -1.865 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.843 6.261 -1.066 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 27 4 43 CONECT 6 5 7 44 45 CONECT 7 8 25 6 46 CONECT 8 7 47 9 21 CONECT 9 10 8 48 49 CONECT 10 11 12 9 50 CONECT 11 12 10 CONECT 12 13 19 11 10 CONECT 13 12 14 15 51 CONECT 14 13 15 CONECT 15 16 13 14 52 CONECT 16 15 17 53 54 CONECT 17 19 18 16 CONECT 18 17 CONECT 19 17 12 20 21 CONECT 20 19 55 56 57 CONECT 21 22 19 58 8 CONECT 22 21 23 59 60 CONECT 23 25 22 24 61 CONECT 24 23 62 CONECT 25 23 7 26 27 CONECT 26 25 63 64 65 CONECT 27 5 25 66 28 CONECT 28 30 29 27 31 CONECT 29 28 67 68 69 CONECT 30 28 70 CONECT 31 32 71 28 39 CONECT 32 31 33 72 73 CONECT 33 35 32 34 CONECT 34 33 74 75 76 CONECT 35 37 33 36 CONECT 36 35 77 78 79 CONECT 37 39 35 38 CONECT 38 37 CONECT 39 37 31 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 13 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 20 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 23 CONECT 62 24 CONECT 63 26 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 29 CONECT 68 29 CONECT 69 29 CONECT 70 30 CONECT 71 31 CONECT 72 32 CONECT 73 32 CONECT 74 34 CONECT 75 34 CONECT 76 34 CONECT 77 36 CONECT 78 36 CONECT 79 36 MASTER 0 0 0 0 0 0 0 0 79 0 170 0 END 3D PDB for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)SMILES for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[C@@]3([H])O[C@]33[C@@]4([H])O[C@@]4([H])C([H])([H])C(=O)[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(C([H])([H])[H])C3([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H] INCHI for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)InChI=1S/C30H40O9/c1-12-7-22(38-26(34)13(12)2)29(6,35)24-18(36-14(3)31)9-16-15-8-23-30(39-23)25-19(37-25)11-21(33)28(30,5)17(15)10-20(32)27(16,24)4/h15-20,22-25,32,35H,7-11H2,1-6H3/t15-,16-,17-,18-,19-,20+,22+,23+,24-,25-,27+,28-,29-,30-/m0/s1 Structure for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+)3D Structure for NP0035450 ((20R,22R)-16beta-acetoxy-3beta,4beta;5beta,6beta-diepoxy-12beta,20-dihydr+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H40O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 544.6410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 544.26723 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,7S,8S,10R,12S,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-18-hydroxy-2,17-dimethyl-3-oxo-6,9-dioxahexacyclo[10.7.0.0^{2,8}.0^{5,7}.0^{8,10}.0^{13,17}]nonadecan-15-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,7S,8S,10R,12S,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-18-hydroxy-2,17-dimethyl-3-oxo-6,9-dioxahexacyclo[10.7.0.0^{2,8}.0^{5,7}.0^{8,10}.0^{13,17}]nonadecan-15-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[C@@]3([H])O[C@]33[C@@]4([H])O[C@@]4([H])C([H])([H])C(=O)[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(C([H])([H])[H])C3([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O9/c1-12-7-22(38-26(34)13(12)2)29(6,35)24-18(36-14(3)31)9-16-15-8-23-30(39-23)25-19(37-25)11-21(33)28(30,5)17(15)10-20(32)27(16,24)4/h15-20,22-25,32,35H,7-11H2,1-6H3/t15-,16-,17-,18-,19-,20+,22+,23+,24-,25-,27+,28-,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LBOJKFRDTKZSKQ-DHLAXMAJSA-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 | 46872949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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