Showing NP-Card for (6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside (NP0025746)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside is found in Eriobotrya japonica. It was first documented in 2001 (Ito, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)Mrv1652306192119473D 74 76 0 0 0 0 999 V2000 5.0403 -3.2419 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -2.9765 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -2.3682 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -2.0373 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -1.4054 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -2.4269 1.7503 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5754 -3.6334 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4032 -4.9156 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -3.8565 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.3813 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0464 -4.6138 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -2.2988 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 -2.4765 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -1.3582 -1.6586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1077 -1.3685 -3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -1.5970 -0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.9861 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0051 0.4322 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.0959 1.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0002 2.6153 1.2936 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2049 3.0391 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 4.4628 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2082 4.9243 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 6.3408 -0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5565 6.7851 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6067 8.2083 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 6.2895 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9633 6.5965 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 4.7876 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7052 4.3785 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.6654 2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2023 1.2394 3.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -0.8586 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4823 -1.2508 3.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -1.5160 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1258 -2.9411 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -4.3183 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -2.8196 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -2.7958 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -2.0670 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -2.6596 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.5452 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -5.8132 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -4.8865 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -5.0515 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -4.6744 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -4.1121 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -2.9589 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -4.4356 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -1.2787 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -3.4802 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -0.3779 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.2144 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -2.3125 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.5753 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -1.2862 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.8388 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 3.1407 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.8641 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 4.9191 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 6.6238 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 6.8442 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 6.3796 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 8.4112 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 6.8332 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 6.0997 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 4.2440 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 3.4493 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.0001 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 0.7861 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -1.2029 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -2.2220 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -1.3106 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -3.2984 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 31 32 1 0 0 0 0 13 14 1 0 0 0 0 33 34 1 0 0 0 0 14 15 1 0 0 0 0 35 36 1 0 0 0 0 2 1 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 7 8 1 6 0 0 0 14 52 1 1 0 0 0 14 16 1 0 0 0 0 35 17 1 0 0 0 0 20 21 1 0 0 0 0 35 33 1 0 0 0 0 31 33 1 0 0 0 0 31 19 1 0 0 0 0 19 18 1 0 0 0 0 6 7 1 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 29 22 1 0 0 0 0 29 27 1 0 0 0 0 25 27 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 6 0 0 0 19 20 1 0 0 0 0 17 16 1 0 0 0 0 22 21 1 0 0 0 0 17 56 1 1 0 0 0 31 69 1 6 0 0 0 32 70 1 0 0 0 0 33 71 1 1 0 0 0 34 72 1 0 0 0 0 35 73 1 6 0 0 0 36 74 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 19 57 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 3 40 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 22 60 1 1 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 29 67 1 6 0 0 0 30 68 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 11 49 1 0 0 0 0 M END 3D MOL for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 5.0403 -3.2419 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -2.9765 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -2.3682 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -2.0373 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -1.4054 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -2.4269 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -3.6334 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4032 -4.9156 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -3.8565 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.3813 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0464 -4.6138 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -2.2988 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 -2.4765 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -1.3582 -1.6586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1077 -1.3685 -3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -1.5970 -0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.9861 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0051 0.4322 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.0959 1.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0002 2.6153 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 3.0391 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 4.4628 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2082 4.9243 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 6.3408 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 6.7851 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6067 8.2083 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 6.2895 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9633 6.5965 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 4.7876 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7052 4.3785 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.6654 2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2023 1.2394 3.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -0.8586 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4823 -1.2508 3.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -1.5160 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1258 -2.9411 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -4.3183 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -2.8196 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -2.7958 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -2.0670 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -2.6596 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.5452 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -5.8132 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -4.8865 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -5.0515 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -4.6744 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -4.1121 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -2.9589 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -4.4356 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -1.2787 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -3.4802 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -0.3779 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.2144 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -2.3125 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.5753 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -1.2862 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.8388 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 3.1407 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.8641 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 4.9191 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 6.6238 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 6.8442 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 6.3796 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 8.4112 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 6.8332 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 6.0997 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 4.2440 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 3.4493 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.0001 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 0.7861 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -1.2029 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -2.2220 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -1.3106 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -3.2984 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 31 32 1 0 13 14 1 0 33 34 1 0 14 15 1 0 35 36 1 0 2 1 1 0 4 5 2 0 6 4 1 0 7 8 1 6 14 52 1 1 14 16 1 0 35 17 1 0 20 21 1 0 35 33 1 0 31 33 1 0 31 19 1 0 19 18 1 0 6 7 1 0 4 3 1 0 3 2 2 0 2 10 1 0 10 7 1 0 29 22 1 0 29 27 1 0 25 27 1 0 25 24 1 0 24 23 1 0 23 22 1 0 25 26 1 0 27 28 1 0 29 30 1 0 18 17 1 0 7 9 1 0 10 12 1 0 10 11 1 6 19 20 1 0 17 16 1 0 22 21 1 0 17 56 1 1 31 69 1 6 32 70 1 0 33 71 1 1 34 72 1 0 35 73 1 6 36 74 1 0 20 58 1 0 20 59 1 0 19 57 1 1 6 41 1 0 6 42 1 0 3 40 1 0 12 50 1 0 13 51 1 0 15 53 1 0 15 54 1 0 15 55 1 0 1 37 1 0 1 38 1 0 1 39 1 0 8 43 1 0 8 44 1 0 8 45 1 0 22 60 1 1 25 63 1 6 26 64 1 0 27 65 1 1 28 66 1 0 29 67 1 6 30 68 1 0 24 61 1 0 24 62 1 0 9 46 1 0 9 47 1 0 9 48 1 0 11 49 1 0 M END 3D SDF for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)Mrv1652306192119473D 74 76 0 0 0 0 999 V2000 5.0403 -3.2419 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -2.9765 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -2.3682 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -2.0373 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -1.4054 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -2.4269 1.7503 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5754 -3.6334 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4032 -4.9156 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -3.8565 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.3813 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0464 -4.6138 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -2.2988 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 -2.4765 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -1.3582 -1.6586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1077 -1.3685 -3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -1.5970 -0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.9861 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0051 0.4322 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.0959 1.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0002 2.6153 1.2936 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2049 3.0391 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 4.4628 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2082 4.9243 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 6.3408 -0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5565 6.7851 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6067 8.2083 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 6.2895 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9633 6.5965 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 4.7876 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7052 4.3785 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.6654 2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2023 1.2394 3.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -0.8586 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4823 -1.2508 3.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -1.5160 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1258 -2.9411 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -4.3183 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -2.8196 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -2.7958 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -2.0670 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -2.6596 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.5452 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -5.8132 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -4.8865 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -5.0515 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -4.6744 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -4.1121 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -2.9589 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -4.4356 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -1.2787 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -3.4802 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -0.3779 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.2144 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -2.3125 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.5753 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -1.2862 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.8388 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 3.1407 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.8641 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 4.9191 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 6.6238 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 6.8442 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 6.3796 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 8.4112 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 6.8332 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 6.0997 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 4.2440 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 3.4493 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.0001 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 0.7861 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -1.2029 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -2.2220 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -1.3106 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -3.2984 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 31 32 1 0 0 0 0 13 14 1 0 0 0 0 33 34 1 0 0 0 0 14 15 1 0 0 0 0 35 36 1 0 0 0 0 2 1 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 7 8 1 6 0 0 0 14 52 1 1 0 0 0 14 16 1 0 0 0 0 35 17 1 0 0 0 0 20 21 1 0 0 0 0 35 33 1 0 0 0 0 31 33 1 0 0 0 0 31 19 1 0 0 0 0 19 18 1 0 0 0 0 6 7 1 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 29 22 1 0 0 0 0 29 27 1 0 0 0 0 25 27 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 6 0 0 0 19 20 1 0 0 0 0 17 16 1 0 0 0 0 22 21 1 0 0 0 0 17 56 1 1 0 0 0 31 69 1 6 0 0 0 32 70 1 0 0 0 0 33 71 1 1 0 0 0 34 72 1 0 0 0 0 35 73 1 6 0 0 0 36 74 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 19 57 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 3 40 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 22 60 1 1 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 29 67 1 6 0 0 0 30 68 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 11 49 1 0 0 0 0 M END > <DATABASE_ID> NP0025746 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3(O[H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16-,17+,18-,19+,20+,21-,22+,24-/m1/s1 > <INCHI_KEY> ZHAMWJWQXSZIAQ-LESJAKAKSA-N > <FORMULA> C24H38O12 > <MOLECULAR_WEIGHT> 518.556 > <EXACT_MASS> 518.236326664 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 52.920219540939215 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one > <ALOGPS_LOGP> -1.08 > <JCHEM_LOGP> -1.4923373143333332 > <ALOGPS_LOGS> -2.21 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.429357602213106 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.913726790660874 > <JCHEM_PKA_STRONGEST_BASIC> -3.4949538838744765 > <JCHEM_POLAR_SURFACE_AREA> 195.6 > <JCHEM_REFRACTIVITY> 123.79130000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.20e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 5.0403 -3.2419 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -2.9765 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -2.3682 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -2.0373 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -1.4054 1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -2.4269 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -3.6334 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4032 -4.9156 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -3.8565 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.3813 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0464 -4.6138 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -2.2988 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 -2.4765 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -1.3582 -1.6586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1077 -1.3685 -3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -1.5970 -0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.9861 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0051 0.4322 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.0959 1.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0002 2.6153 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 3.0391 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 4.4628 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2082 4.9243 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 6.3408 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 6.7851 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6067 8.2083 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 6.2895 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9633 6.5965 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 4.7876 -0.1233 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7052 4.3785 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.6654 2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2023 1.2394 3.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -0.8586 2.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4823 -1.2508 3.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -1.5160 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1258 -2.9411 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -4.3183 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -2.8196 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -2.7958 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -2.0670 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -2.6596 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.5452 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -5.8132 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -4.8865 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -5.0515 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -4.6744 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -4.1121 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -2.9589 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -4.4356 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -1.2787 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -3.4802 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -0.3779 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.2144 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -2.3125 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.5753 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -1.2862 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.8388 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 3.1407 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.8641 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 4.9191 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 6.6238 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 6.8442 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 6.3796 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 8.4112 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 6.8332 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 6.0997 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 4.2440 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 3.4493 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.0001 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 0.7861 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -1.2029 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -2.2220 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -1.3106 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -3.2984 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 31 32 1 0 13 14 1 0 33 34 1 0 14 15 1 0 35 36 1 0 2 1 1 0 4 5 2 0 6 4 1 0 7 8 1 6 14 52 1 1 14 16 1 0 35 17 1 0 20 21 1 0 35 33 1 0 31 33 1 0 31 19 1 0 19 18 1 0 6 7 1 0 4 3 1 0 3 2 2 0 2 10 1 0 10 7 1 0 29 22 1 0 29 27 1 0 25 27 1 0 25 24 1 0 24 23 1 0 23 22 1 0 25 26 1 0 27 28 1 0 29 30 1 0 18 17 1 0 7 9 1 0 10 12 1 0 10 11 1 6 19 20 1 0 17 16 1 0 22 21 1 0 17 56 1 1 31 69 1 6 32 70 1 0 33 71 1 1 34 72 1 0 35 73 1 6 36 74 1 0 20 58 1 0 20 59 1 0 19 57 1 1 6 41 1 0 6 42 1 0 3 40 1 0 12 50 1 0 13 51 1 0 15 53 1 0 15 54 1 0 15 55 1 0 1 37 1 0 1 38 1 0 1 39 1 0 8 43 1 0 8 44 1 0 8 45 1 0 22 60 1 1 25 63 1 6 26 64 1 0 27 65 1 1 28 66 1 0 29 67 1 6 30 68 1 0 24 61 1 0 24 62 1 0 9 46 1 0 9 47 1 0 9 48 1 0 11 49 1 0 M END PDB for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.040 -3.242 -2.541 0.00 0.00 C+0 HETATM 2 C UNK 0 4.799 -2.977 -1.078 0.00 0.00 C+0 HETATM 3 C UNK 0 5.753 -2.368 -0.349 0.00 0.00 C+0 HETATM 4 C UNK 0 5.553 -2.037 1.083 0.00 0.00 C+0 HETATM 5 O UNK 0 6.423 -1.405 1.677 0.00 0.00 O+0 HETATM 6 C UNK 0 4.253 -2.427 1.750 0.00 0.00 C+0 HETATM 7 C UNK 0 3.575 -3.633 1.070 0.00 0.00 C+0 HETATM 8 C UNK 0 4.403 -4.916 1.368 0.00 0.00 C+0 HETATM 9 C UNK 0 2.193 -3.857 1.728 0.00 0.00 C+0 HETATM 10 C UNK 0 3.451 -3.381 -0.481 0.00 0.00 C+0 HETATM 11 O UNK 0 3.046 -4.614 -1.075 0.00 0.00 O+0 HETATM 12 C UNK 0 2.431 -2.299 -0.821 0.00 0.00 C+0 HETATM 13 C UNK 0 1.205 -2.477 -1.348 0.00 0.00 C+0 HETATM 14 C UNK 0 0.247 -1.358 -1.659 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.108 -1.369 -3.142 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.957 -1.597 -0.928 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.948 -0.986 0.367 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.005 0.432 0.251 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.023 1.096 1.527 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.000 2.615 1.294 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.205 3.039 0.645 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.256 4.463 0.491 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.208 4.924 -0.361 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.248 6.341 -0.546 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.557 6.785 -1.198 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.607 8.208 -1.301 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.741 6.290 -0.369 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.963 6.596 -1.059 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.631 4.788 -0.123 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.705 4.378 0.739 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.245 0.665 2.353 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.202 1.239 3.664 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.273 -0.859 2.482 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.482 -1.251 3.152 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.186 -1.516 1.110 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.126 -2.941 1.283 0.00 0.00 O+0 HETATM 37 H UNK 0 5.072 -4.318 -2.737 0.00 0.00 H+0 HETATM 38 H UNK 0 5.991 -2.820 -2.884 0.00 0.00 H+0 HETATM 39 H UNK 0 4.248 -2.796 -3.150 0.00 0.00 H+0 HETATM 40 H UNK 0 6.709 -2.067 -0.764 0.00 0.00 H+0 HETATM 41 H UNK 0 4.470 -2.660 2.800 0.00 0.00 H+0 HETATM 42 H UNK 0 3.601 -1.545 1.737 0.00 0.00 H+0 HETATM 43 H UNK 0 3.899 -5.813 0.992 0.00 0.00 H+0 HETATM 44 H UNK 0 5.401 -4.886 0.919 0.00 0.00 H+0 HETATM 45 H UNK 0 4.538 -5.051 2.447 0.00 0.00 H+0 HETATM 46 H UNK 0 1.647 -4.674 1.246 0.00 0.00 H+0 HETATM 47 H UNK 0 2.300 -4.112 2.789 0.00 0.00 H+0 HETATM 48 H UNK 0 1.569 -2.959 1.683 0.00 0.00 H+0 HETATM 49 H UNK 0 2.826 -4.436 -2.003 0.00 0.00 H+0 HETATM 50 H UNK 0 2.746 -1.279 -0.600 0.00 0.00 H+0 HETATM 51 H UNK 0 0.837 -3.480 -1.551 0.00 0.00 H+0 HETATM 52 H UNK 0 0.673 -0.378 -1.412 0.00 0.00 H+0 HETATM 53 H UNK 0 0.778 -1.214 -3.767 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.583 -2.313 -3.433 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.831 -0.575 -3.362 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.035 -1.286 0.897 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.099 0.839 2.062 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.893 3.141 2.249 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.148 2.864 0.651 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.168 4.919 1.486 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.403 6.624 -1.183 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.090 6.844 0.416 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.625 6.380 -2.215 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.523 8.411 -1.578 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.796 6.833 0.583 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.657 6.100 -0.579 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.768 4.244 -1.067 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.504 3.449 0.971 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.176 1.000 1.881 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.914 0.786 4.162 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.455 -1.203 3.128 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.533 -2.222 3.037 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.099 -1.311 0.537 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.944 -3.298 0.390 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 10 CONECT 3 4 2 40 CONECT 4 5 6 3 CONECT 5 4 CONECT 6 4 7 41 42 CONECT 7 8 6 10 9 CONECT 8 7 43 44 45 CONECT 9 7 46 47 48 CONECT 10 2 7 12 11 CONECT 11 10 49 CONECT 12 13 10 50 CONECT 13 12 14 51 CONECT 14 13 15 52 16 CONECT 15 14 53 54 55 CONECT 16 14 17 CONECT 17 35 18 16 56 CONECT 18 19 17 CONECT 19 31 18 20 57 CONECT 20 21 19 58 59 CONECT 21 20 22 CONECT 22 29 23 21 60 CONECT 23 24 22 CONECT 24 25 23 61 62 CONECT 25 27 24 26 63 CONECT 26 25 64 CONECT 27 29 25 28 65 CONECT 28 27 66 CONECT 29 22 27 30 67 CONECT 30 29 68 CONECT 31 32 33 19 69 CONECT 32 31 70 CONECT 33 34 35 31 71 CONECT 34 33 72 CONECT 35 36 17 33 73 CONECT 36 35 74 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 14 CONECT 53 15 CONECT 54 15 CONECT 55 15 CONECT 56 17 CONECT 57 19 CONECT 58 20 CONECT 59 20 CONECT 60 22 CONECT 61 24 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 33 CONECT 72 34 CONECT 73 35 CONECT 74 36 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END 3D PDB for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)SMILES for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)[H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3(O[H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16-,17+,18-,19+,20+,21-,22+,24-/m1/s1 Structure for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside)3D Structure for NP0025746 ((6S,9R)-vomifoliol-9-O-beta-xylopyranosyl-(1-6)-O-beta-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H38O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 518.5560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 518.23633 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3(O[H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16-,17+,18-,19+,20+,21-,22+,24-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZHAMWJWQXSZIAQ-LESJAKAKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|