Showing NP-Card for Melianol (NP0025405)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:32:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025405 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Melianol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Melianol is found in Azadirachta indica. It was first documented in 2001 (Siddiqui, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025405 (Melianol)Mrv1652306192119323D 92 97 0 0 0 0 999 V2000 -4.1529 -3.9041 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -3.1744 -2.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.1600 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -1.8763 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.3827 -3.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4824 -0.7365 -2.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0332 0.5304 -3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 0.1883 -5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 1.7154 -3.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4836 3.1045 -3.8311 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8761 3.4673 -3.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 3.6576 -1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 4.6677 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 5.3983 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.6883 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 5.6629 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 5.5058 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 6.9596 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.3336 -3.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4088 2.3886 -4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 2.2574 -2.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5333 0.8532 -2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0615 -2.9152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2618 1.0291 -2.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0576 -1.1267 -2.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9548 -0.7308 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -1.4891 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3291 -2.4598 1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2725 -3.5876 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0187 -3.2801 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -2.2758 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -2.3242 2.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6107 -1.0368 2.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3457 0.0616 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -1.3151 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -0.4874 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 -3.4668 2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -4.1077 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -5.2036 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -3.6287 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -4.9069 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -2.4356 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -1.7913 -2.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9413 -2.7808 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -4.4141 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -4.6574 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 -3.2381 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -2.0314 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.6101 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -0.3078 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 1.0796 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.3692 -5.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.3993 -5.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.7776 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.5279 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 3.1601 -4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 3.8577 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 4.4056 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 3.7983 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 4.5441 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 5.5685 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 6.2965 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 7.7920 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 7.1987 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 6.9349 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.5186 -5.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 2.4788 -5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 3.2727 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 2.8562 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 2.5381 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.3120 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 1.2072 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.8487 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.8097 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -2.8524 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.9829 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -4.5187 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.4699 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -2.5473 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.2519 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 0.3379 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 0.9774 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 -1.7385 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -0.3950 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -2.0055 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -1.2029 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -5.0275 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -4.9713 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -5.7597 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -3.3705 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -2.2812 -4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -3.4934 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 19 21 1 0 0 0 0 42 43 1 0 0 0 0 23 22 1 0 0 0 0 42 27 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 6 5 1 0 0 0 0 7 24 1 0 0 0 0 43 44 1 6 0 0 0 19 20 1 6 0 0 0 10 11 1 0 0 0 0 38 39 2 0 0 0 0 21 22 1 0 0 0 0 7 6 1 0 0 0 0 40 41 1 0 0 0 0 27 28 1 0 0 0 0 5 3 1 0 0 0 0 28 29 1 0 0 0 0 3 2 1 0 0 0 0 29 40 1 0 0 0 0 3 4 2 0 0 0 0 40 42 2 0 0 0 0 2 1 1 0 0 0 0 30 38 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 12 13 1 0 0 0 0 43 6 1 0 0 0 0 13 15 1 0 0 0 0 43 25 1 0 0 0 0 15 16 2 3 0 0 0 10 9 1 0 0 0 0 16 17 1 0 0 0 0 11 19 1 0 0 0 0 16 18 1 0 0 0 0 38 37 1 0 0 0 0 32 33 1 0 0 0 0 37 32 1 0 0 0 0 33 34 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 31 30 2 0 0 0 0 33 36 1 6 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 27 26 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 6 50 1 1 0 0 0 25 73 1 1 0 0 0 27 74 1 1 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 32 79 1 1 0 0 0 31 78 1 0 0 0 0 23 71 1 6 0 0 0 24 72 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 15 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 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 36 86 1 0 0 0 0 M END 3D MOL for NP0025405 (Melianol)RDKit 3D 92 97 0 0 0 0 0 0 0 0999 V2000 -4.1529 -3.9041 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -3.1744 -2.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.1600 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -1.8763 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.3827 -3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -0.7365 -2.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0332 0.5304 -3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 0.1883 -5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 1.7154 -3.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 3.1045 -3.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.4673 -3.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 3.6576 -1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 4.6677 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 5.3983 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.6883 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 5.6629 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 5.5058 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 6.9596 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.3336 -3.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4088 2.3886 -4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 2.2574 -2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 0.8532 -2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0615 -2.9152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2618 1.0291 -2.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0576 -1.1267 -2.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9548 -0.7308 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -1.4891 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3291 -2.4598 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -3.5876 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0187 -3.2801 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -2.2758 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -2.3242 2.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6107 -1.0368 2.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3457 0.0616 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -1.3151 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -0.4874 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 -3.4668 2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -4.1077 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -5.2036 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -3.6287 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -4.9069 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -2.4356 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -1.7913 -2.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9413 -2.7808 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -4.4141 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -4.6574 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 -3.2381 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -2.0314 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.6101 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -0.3078 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 1.0796 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.3692 -5.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.3993 -5.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.7776 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.5279 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 3.1601 -4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 3.8577 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 4.4056 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 3.7983 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 4.5441 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 5.5685 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 6.2965 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 7.7920 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 7.1987 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 6.9349 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.5186 -5.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 2.4788 -5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 3.2727 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 2.8562 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 2.5381 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.3120 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 1.2072 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.8487 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.8097 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -2.8524 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.9829 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -4.5187 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.4699 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -2.5473 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.2519 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 0.3379 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 0.9774 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 -1.7385 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -0.3950 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -2.0055 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -1.2029 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -5.0275 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -4.9713 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -5.7597 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -3.3705 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -2.2812 -4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -3.4934 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 23 24 1 0 19 24 1 0 25 26 1 0 19 21 1 0 42 43 1 0 23 22 1 0 42 27 1 0 7 8 1 6 7 9 1 0 6 5 1 0 7 24 1 0 43 44 1 6 19 20 1 6 10 11 1 0 38 39 2 0 21 22 1 0 7 6 1 0 40 41 1 0 27 28 1 0 5 3 1 0 28 29 1 0 3 2 1 0 29 40 1 0 3 4 2 0 40 42 2 0 2 1 1 0 30 38 1 0 11 12 1 0 23 25 1 0 12 13 1 0 43 6 1 0 13 15 1 0 43 25 1 0 15 16 2 3 10 9 1 0 16 17 1 0 11 19 1 0 16 18 1 0 38 37 1 0 32 33 1 0 37 32 1 0 33 34 1 0 32 31 1 0 33 35 1 0 31 30 2 0 33 36 1 6 29 30 1 0 13 14 2 0 27 26 1 0 10 56 1 0 10 57 1 0 11 58 1 6 9 54 1 0 9 55 1 0 6 50 1 1 25 73 1 1 27 74 1 1 28 75 1 0 28 76 1 0 29 77 1 1 32 79 1 1 31 78 1 0 23 71 1 6 24 72 1 1 21 69 1 0 21 70 1 0 8 51 1 0 8 52 1 0 8 53 1 0 5 48 1 0 5 49 1 0 44 90 1 0 44 91 1 0 44 92 1 0 20 66 1 0 20 67 1 0 20 68 1 0 41 87 1 0 41 88 1 0 41 89 1 0 1 45 1 0 1 46 1 0 1 47 1 0 15 59 1 0 17 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 18 64 1 0 18 65 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 36 86 1 0 M END 3D SDF for NP0025405 (Melianol)Mrv1652306192119323D 92 97 0 0 0 0 999 V2000 -4.1529 -3.9041 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -3.1744 -2.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.1600 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -1.8763 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.3827 -3.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4824 -0.7365 -2.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0332 0.5304 -3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 0.1883 -5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 1.7154 -3.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4836 3.1045 -3.8311 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8761 3.4673 -3.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 3.6576 -1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 4.6677 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 5.3983 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.6883 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 5.6629 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 5.5058 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 6.9596 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.3336 -3.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4088 2.3886 -4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 2.2574 -2.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5333 0.8532 -2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0615 -2.9152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2618 1.0291 -2.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0576 -1.1267 -2.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9548 -0.7308 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -1.4891 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3291 -2.4598 1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2725 -3.5876 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0187 -3.2801 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -2.2758 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -2.3242 2.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6107 -1.0368 2.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3457 0.0616 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -1.3151 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -0.4874 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 -3.4668 2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -4.1077 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -5.2036 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -3.6287 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -4.9069 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -2.4356 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -1.7913 -2.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9413 -2.7808 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -4.4141 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -4.6574 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 -3.2381 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -2.0314 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.6101 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -0.3078 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 1.0796 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.3692 -5.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.3993 -5.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.7776 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.5279 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 3.1601 -4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 3.8577 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 4.4056 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 3.7983 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 4.5441 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 5.5685 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 6.2965 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 7.7920 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 7.1987 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 6.9349 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.5186 -5.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 2.4788 -5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 3.2727 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 2.8562 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 2.5381 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.3120 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 1.2072 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.8487 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.8097 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -2.8524 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.9829 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -4.5187 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.4699 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -2.5473 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.2519 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 0.3379 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 0.9774 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 -1.7385 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -0.3950 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -2.0055 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -1.2029 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -5.0275 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -4.9713 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -5.7597 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -3.3705 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -2.2812 -4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -3.4934 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 25 26 1 0 0 0 0 19 21 1 0 0 0 0 42 43 1 0 0 0 0 23 22 1 0 0 0 0 42 27 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 6 5 1 0 0 0 0 7 24 1 0 0 0 0 43 44 1 6 0 0 0 19 20 1 6 0 0 0 10 11 1 0 0 0 0 38 39 2 0 0 0 0 21 22 1 0 0 0 0 7 6 1 0 0 0 0 40 41 1 0 0 0 0 27 28 1 0 0 0 0 5 3 1 0 0 0 0 28 29 1 0 0 0 0 3 2 1 0 0 0 0 29 40 1 0 0 0 0 3 4 2 0 0 0 0 40 42 2 0 0 0 0 2 1 1 0 0 0 0 30 38 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 12 13 1 0 0 0 0 43 6 1 0 0 0 0 13 15 1 0 0 0 0 43 25 1 0 0 0 0 15 16 2 3 0 0 0 10 9 1 0 0 0 0 16 17 1 0 0 0 0 11 19 1 0 0 0 0 16 18 1 0 0 0 0 38 37 1 0 0 0 0 32 33 1 0 0 0 0 37 32 1 0 0 0 0 33 34 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 31 30 2 0 0 0 0 33 36 1 6 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 27 26 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 6 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 6 50 1 1 0 0 0 25 73 1 1 0 0 0 27 74 1 1 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 32 79 1 1 0 0 0 31 78 1 0 0 0 0 23 71 1 6 0 0 0 24 72 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 15 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 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 36 86 1 0 0 0 0 M END > <DATABASE_ID> NP0025405 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])[C@@]1([H])C(=C2[C@]([H])(O[C@]3([H])[C@]4([H])OC([H])([H])[C@@]5(C([H])([H])[H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]5([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H48O9/c1-17(2)12-26(37)43-23-10-11-33(6)22(15-25(36)40-9)35(8)27-18(3)19(20-14-24(32(4,5)39)44-31(20)38)13-21(27)42-30(35)28-29(33)34(23,7)16-41-28/h12,14,19,21-24,28-30,39H,10-11,13,15-16H2,1-9H3/t19-,21-,22-,23-,24+,28-,29-,30-,33-,34-,35-/m1/s1 > <INCHI_KEY> HFIVLQCNJPKDAS-RRCXAVNDSA-N > <FORMULA> C35H48O9 > <MOLECULAR_WEIGHT> 612.76 > <EXACT_MASS> 612.329833126 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 66.07874667766752 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,4R,6R,9R,10R,11R,14R,15R,18R)-6-[(5S)-5-(2-hydroxypropan-2-yl)-2-oxo-2,5-dihydrofuran-3-yl]-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl 3-methylbut-2-enoate > <ALOGPS_LOGP> 4.44 > <JCHEM_LOGP> 4.040201813666665 > <ALOGPS_LOGS> -5.36 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.935027693049918 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.605690099905104 > <JCHEM_PKA_STRONGEST_BASIC> -3.1321963844899825 > <JCHEM_POLAR_SURFACE_AREA> 117.59 > <JCHEM_REFRACTIVITY> 162.39960000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.70e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,4R,6R,9R,10R,11R,14R,15R,18R)-6-[(5S)-5-(2-hydroxypropan-2-yl)-2-oxo-5H-furan-3-yl]-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl 3-methylbut-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025405 (Melianol)RDKit 3D 92 97 0 0 0 0 0 0 0 0999 V2000 -4.1529 -3.9041 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -3.1744 -2.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -2.1600 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -1.8763 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.3827 -3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -0.7365 -2.7328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0332 0.5304 -3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 0.1883 -5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 1.7154 -3.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 3.1045 -3.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.4673 -3.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6002 3.6576 -1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 4.6677 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 5.3983 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.6883 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 5.6629 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 5.5058 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 6.9596 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.3336 -3.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4088 2.3886 -4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 2.2574 -2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 0.8532 -2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0615 -2.9152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2618 1.0291 -2.9537 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0576 -1.1267 -2.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9548 -0.7308 -0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -1.4891 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3291 -2.4598 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -3.5876 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0187 -3.2801 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -2.2758 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -2.3242 2.7925 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6107 -1.0368 2.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3457 0.0616 3.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -1.3151 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -0.4874 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 -3.4668 2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -4.1077 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -5.2036 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -3.6287 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -4.9069 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -2.4356 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -1.7913 -2.4329 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9413 -2.7808 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -4.4141 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -4.6574 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 -3.2381 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -2.0314 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -0.6101 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -0.3078 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 1.0796 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.3692 -5.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.3993 -5.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.7776 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.5279 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 3.1601 -4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 3.8577 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 4.4056 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 3.7983 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 4.5441 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 5.5685 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 6.2965 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 7.7920 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 7.1987 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 6.9349 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.5186 -5.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 2.4788 -5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 3.2727 -5.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 2.8562 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 2.5381 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.3120 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 1.2072 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -1.8487 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.8097 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -2.8524 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.9829 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -4.5187 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -1.4699 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -2.5473 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.2519 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 0.3379 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 0.9774 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 -1.7385 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -0.3950 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -2.0055 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -1.2029 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -5.0275 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -4.9713 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -5.7597 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -3.3705 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -2.2812 -4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -3.4934 -3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 23 24 1 0 19 24 1 0 25 26 1 0 19 21 1 0 42 43 1 0 23 22 1 0 42 27 1 0 7 8 1 6 7 9 1 0 6 5 1 0 7 24 1 0 43 44 1 6 19 20 1 6 10 11 1 0 38 39 2 0 21 22 1 0 7 6 1 0 40 41 1 0 27 28 1 0 5 3 1 0 28 29 1 0 3 2 1 0 29 40 1 0 3 4 2 0 40 42 2 0 2 1 1 0 30 38 1 0 11 12 1 0 23 25 1 0 12 13 1 0 43 6 1 0 13 15 1 0 43 25 1 0 15 16 2 3 10 9 1 0 16 17 1 0 11 19 1 0 16 18 1 0 38 37 1 0 32 33 1 0 37 32 1 0 33 34 1 0 32 31 1 0 33 35 1 0 31 30 2 0 33 36 1 6 29 30 1 0 13 14 2 0 27 26 1 0 10 56 1 0 10 57 1 0 11 58 1 6 9 54 1 0 9 55 1 0 6 50 1 1 25 73 1 1 27 74 1 1 28 75 1 0 28 76 1 0 29 77 1 1 32 79 1 1 31 78 1 0 23 71 1 6 24 72 1 1 21 69 1 0 21 70 1 0 8 51 1 0 8 52 1 0 8 53 1 0 5 48 1 0 5 49 1 0 44 90 1 0 44 91 1 0 44 92 1 0 20 66 1 0 20 67 1 0 20 68 1 0 41 87 1 0 41 88 1 0 41 89 1 0 1 45 1 0 1 46 1 0 1 47 1 0 15 59 1 0 17 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 18 64 1 0 18 65 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 36 86 1 0 M END PDB for NP0025405 (Melianol)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 -4.153 -3.904 -2.030 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.258 -3.174 -2.873 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.596 -2.160 -2.246 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.712 -1.876 -1.061 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.788 -1.383 -3.268 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.482 -0.737 -2.733 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.033 0.530 -3.594 0.00 0.00 C+0 HETATM 8 C UNK 0 0.084 0.188 -5.092 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.044 1.715 -3.431 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.484 3.104 -3.831 0.00 0.00 C+0 HETATM 11 C UNK 0 0.876 3.467 -3.177 0.00 0.00 C+0 HETATM 12 O UNK 0 0.600 3.658 -1.773 0.00 0.00 O+0 HETATM 13 C UNK 0 1.263 4.668 -1.154 0.00 0.00 C+0 HETATM 14 O UNK 0 2.094 5.398 -1.662 0.00 0.00 O+0 HETATM 15 C UNK 0 0.811 4.688 0.258 0.00 0.00 C+0 HETATM 16 C UNK 0 1.039 5.663 1.161 0.00 0.00 C+0 HETATM 17 C UNK 0 0.556 5.506 2.579 0.00 0.00 C+0 HETATM 18 C UNK 0 1.754 6.960 0.895 0.00 0.00 C+0 HETATM 19 C UNK 0 1.899 2.334 -3.408 0.00 0.00 C+0 HETATM 20 C UNK 0 2.409 2.389 -4.864 0.00 0.00 C+0 HETATM 21 C UNK 0 3.137 2.257 -2.495 0.00 0.00 C+0 HETATM 22 O UNK 0 3.533 0.853 -2.466 0.00 0.00 O+0 HETATM 23 C UNK 0 2.412 0.062 -2.915 0.00 0.00 C+0 HETATM 24 C UNK 0 1.262 1.029 -2.954 0.00 0.00 C+0 HETATM 25 C UNK 0 2.058 -1.127 -2.023 0.00 0.00 C+0 HETATM 26 O UNK 0 1.955 -0.731 -0.628 0.00 0.00 O+0 HETATM 27 C UNK 0 0.909 -1.489 -0.043 0.00 0.00 C+0 HETATM 28 C UNK 0 1.329 -2.460 1.050 0.00 0.00 C+0 HETATM 29 C UNK 0 0.273 -3.588 0.938 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.019 -3.280 1.639 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.371 -2.276 2.446 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.811 -2.324 2.793 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.611 -1.037 2.428 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.346 0.062 3.465 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.114 -1.315 2.346 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.207 -0.487 1.166 0.00 0.00 O+0 HETATM 37 O UNK 0 -3.279 -3.467 2.070 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.224 -4.108 1.497 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.287 -5.204 0.971 0.00 0.00 O+0 HETATM 40 C UNK 0 0.120 -3.629 -0.583 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.221 -4.907 -1.269 0.00 0.00 C+0 HETATM 42 C UNK 0 0.450 -2.436 -1.103 0.00 0.00 C+0 HETATM 43 C UNK 0 0.693 -1.791 -2.433 0.00 0.00 C+0 HETATM 44 C UNK 0 0.941 -2.781 -3.578 0.00 0.00 C+0 HETATM 45 H UNK 0 -3.604 -4.414 -1.237 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.655 -4.657 -2.643 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.912 -3.238 -1.609 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.575 -2.031 -4.123 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.474 -0.610 -3.632 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.762 -0.308 -1.759 0.00 0.00 H+0 HETATM 51 H UNK 0 0.086 1.080 -5.722 0.00 0.00 H+0 HETATM 52 H UNK 0 0.990 -0.369 -5.331 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.769 -0.399 -5.445 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.367 1.778 -2.383 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.952 1.528 -4.018 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.399 3.160 -4.921 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.228 3.858 -3.542 0.00 0.00 H+0 HETATM 58 H UNK 0 1.228 4.406 -3.624 0.00 0.00 H+0 HETATM 59 H UNK 0 0.262 3.798 0.556 0.00 0.00 H+0 HETATM 60 H UNK 0 0.059 4.544 2.747 0.00 0.00 H+0 HETATM 61 H UNK 0 1.399 5.569 3.275 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.160 6.297 2.827 0.00 0.00 H+0 HETATM 63 H UNK 0 1.201 7.792 1.346 0.00 0.00 H+0 HETATM 64 H UNK 0 1.849 7.199 -0.165 0.00 0.00 H+0 HETATM 65 H UNK 0 2.754 6.935 1.338 0.00 0.00 H+0 HETATM 66 H UNK 0 3.013 1.519 -5.137 0.00 0.00 H+0 HETATM 67 H UNK 0 1.608 2.479 -5.599 0.00 0.00 H+0 HETATM 68 H UNK 0 3.044 3.273 -5.003 0.00 0.00 H+0 HETATM 69 H UNK 0 3.983 2.856 -2.846 0.00 0.00 H+0 HETATM 70 H UNK 0 2.928 2.538 -1.458 0.00 0.00 H+0 HETATM 71 H UNK 0 2.674 -0.312 -3.910 0.00 0.00 H+0 HETATM 72 H UNK 0 0.989 1.207 -1.897 0.00 0.00 H+0 HETATM 73 H UNK 0 2.886 -1.849 -2.055 0.00 0.00 H+0 HETATM 74 H UNK 0 0.114 -0.810 0.284 0.00 0.00 H+0 HETATM 75 H UNK 0 2.337 -2.852 0.850 0.00 0.00 H+0 HETATM 76 H UNK 0 1.380 -1.983 2.033 0.00 0.00 H+0 HETATM 77 H UNK 0 0.700 -4.519 1.326 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.727 -1.470 2.766 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.941 -2.547 3.859 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.646 -0.252 4.470 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.286 0.338 3.489 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.893 0.977 3.212 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.496 -1.738 3.281 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.670 -0.395 2.130 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.345 -2.006 1.527 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.179 -1.203 0.492 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.302 -5.027 -1.357 0.00 0.00 H+0 HETATM 88 H UNK 0 0.205 -4.971 -2.271 0.00 0.00 H+0 HETATM 89 H UNK 0 0.178 -5.760 -0.710 0.00 0.00 H+0 HETATM 90 H UNK 0 0.054 -3.370 -3.820 0.00 0.00 H+0 HETATM 91 H UNK 0 1.266 -2.281 -4.491 0.00 0.00 H+0 HETATM 92 H UNK 0 1.734 -3.493 -3.320 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 6 3 48 49 CONECT 6 5 7 43 50 CONECT 7 8 9 24 6 CONECT 8 7 51 52 53 CONECT 9 7 10 54 55 CONECT 10 11 9 56 57 CONECT 11 10 12 19 58 CONECT 12 11 13 CONECT 13 12 15 14 CONECT 14 13 CONECT 15 13 16 59 CONECT 16 15 17 18 CONECT 17 16 60 61 62 CONECT 18 16 63 64 65 CONECT 19 24 21 20 11 CONECT 20 19 66 67 68 CONECT 21 19 22 69 70 CONECT 22 23 21 CONECT 23 24 22 25 71 CONECT 24 23 19 7 72 CONECT 25 26 23 43 73 CONECT 26 25 27 CONECT 27 42 28 26 74 CONECT 28 27 29 75 76 CONECT 29 28 40 30 77 CONECT 30 38 31 29 CONECT 31 32 30 78 CONECT 32 33 37 31 79 CONECT 33 32 34 35 36 CONECT 34 33 80 81 82 CONECT 35 33 83 84 85 CONECT 36 33 86 CONECT 37 38 32 CONECT 38 39 30 37 CONECT 39 38 CONECT 40 41 29 42 CONECT 41 40 87 88 89 CONECT 42 43 27 40 CONECT 43 42 44 6 25 CONECT 44 43 90 91 92 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 5 CONECT 49 5 CONECT 50 6 CONECT 51 8 CONECT 52 8 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 11 CONECT 59 15 CONECT 60 17 CONECT 61 17 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 18 CONECT 66 20 CONECT 67 20 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 23 CONECT 72 24 CONECT 73 25 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 29 CONECT 78 31 CONECT 79 32 CONECT 80 34 CONECT 81 34 CONECT 82 34 CONECT 83 35 CONECT 84 35 CONECT 85 35 CONECT 86 36 CONECT 87 41 CONECT 88 41 CONECT 89 41 CONECT 90 44 CONECT 91 44 CONECT 92 44 MASTER 0 0 0 0 0 0 0 0 92 0 194 0 END SMILES for NP0025405 (Melianol)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])[C@@]1([H])C(=C2[C@]([H])(O[C@]3([H])[C@]4([H])OC([H])([H])[C@@]5(C([H])([H])[H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]5([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0025405 (Melianol)InChI=1S/C35H48O9/c1-17(2)12-26(37)43-23-10-11-33(6)22(15-25(36)40-9)35(8)27-18(3)19(20-14-24(32(4,5)39)44-31(20)38)13-21(27)42-30(35)28-29(33)34(23,7)16-41-28/h12,14,19,21-24,28-30,39H,10-11,13,15-16H2,1-9H3/t19-,21-,22-,23-,24+,28-,29-,30-,33-,34-,35-/m1/s1 3D Structure for NP0025405 (Melianol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H48O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 612.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 612.32983 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,4R,6R,9R,10R,11R,14R,15R,18R)-6-[(5S)-5-(2-hydroxypropan-2-yl)-2-oxo-2,5-dihydrofuran-3-yl]-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl 3-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,4R,6R,9R,10R,11R,14R,15R,18R)-6-[(5S)-5-(2-hydroxypropan-2-yl)-2-oxo-5H-furan-3-yl]-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl 3-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])[C@@]1([H])C(=C2[C@]([H])(O[C@]3([H])[C@]4([H])OC([H])([H])[C@@]5(C([H])([H])[H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]5([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H48O9/c1-17(2)12-26(37)43-23-10-11-33(6)22(15-25(36)40-9)35(8)27-18(3)19(20-14-24(32(4,5)39)44-31(20)38)13-21(27)42-30(35)28-29(33)34(23,7)16-41-28/h12,14,19,21-24,28-30,39H,10-11,13,15-16H2,1-9H3/t19-,21-,22-,23-,24+,28-,29-,30-,33-,34-,35-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HFIVLQCNJPKDAS-RRCXAVNDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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