Showing NP-Card for 7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+ (NP0043295)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:44:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043295 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+ is found in Viscum album. It was first documented in 2013 (Nhiem, N. X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)Mrv1652306212102443D 98102 0 0 0 0 999 V2000 -5.6825 1.2396 -7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.6029 -7.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 1.0477 -6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 2.0564 -5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 2.4065 -4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 3.3952 -3.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.7596 -3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.0969 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 2.9488 -1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 1.3664 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.7111 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 1.3062 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1619 -0.1008 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.5831 1.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1016 -2.0687 1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0094 -2.2645 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.0093 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -1.6575 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -2.1997 -0.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3740 -0.9154 -1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6904 -1.3271 -2.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 -0.1564 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -0.0364 -1.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4136 0.4962 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 0.5406 1.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 1.0191 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.4136 2.7137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3141 -0.8460 3.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 1.0546 2.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6869 1.1963 3.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 1.6290 1.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3193 3.0437 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 0.4322 -2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.3562 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 0.2129 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -0.5138 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -1.8060 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -2.5368 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -1.8714 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0673 -1.0812 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.4277 1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9266 0.4565 2.3616 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7299 -0.2670 2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -1.4676 2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4740 -0.8294 3.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -2.3941 1.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9946 -3.4367 2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.9932 0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4127 -3.7647 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -2.4117 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -3.6904 -1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -4.4171 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -1.6754 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.0676 -4.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 0.7542 -4.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 0.3988 -5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 0.7785 -8.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 2.3058 -7.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 1.0841 -7.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 2.5852 -5.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 3.5337 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.8795 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.0191 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -2.5114 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.6349 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -2.6649 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 -2.9532 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 -0.4457 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.8736 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 -1.9565 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.4395 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4758 -0.6075 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 0.8415 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 1.2916 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -1.0255 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.4814 4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 1.6450 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 0.6577 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 1.2171 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 3.1583 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 1.2327 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.0574 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -1.2407 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 0.2270 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 1.3118 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 0.8359 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.8507 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -2.0613 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -1.5561 3.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -1.8499 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -4.0781 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -3.6964 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -4.0806 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -5.4519 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -4.4287 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -4.0202 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.0850 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.3896 -6.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 35 36 2 0 0 0 0 5 7 1 0 0 0 0 36 37 1 0 0 0 0 44 41 1 0 0 0 0 37 50 2 0 0 0 0 55 56 1 0 0 0 0 50 53 1 0 0 0 0 53 34 2 0 0 0 0 56 3 2 0 0 0 0 50 51 1 0 0 0 0 55 7 2 0 0 0 0 51 52 1 0 0 0 0 37 38 1 0 0 0 0 41 40 1 0 0 0 0 48 49 1 0 0 0 0 40 39 1 0 0 0 0 26 24 1 0 0 0 0 44 45 1 0 0 0 0 24 23 1 0 0 0 0 46 47 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 55 54 1 0 0 0 0 19 17 1 0 0 0 0 7 8 1 0 0 0 0 17 16 1 0 0 0 0 8 10 1 0 0 0 0 17 18 2 0 0 0 0 10 33 2 0 0 0 0 20 21 1 0 0 0 0 33 54 1 0 0 0 0 20 22 1 6 0 0 0 24 25 2 0 0 0 0 8 9 2 0 0 0 0 42 43 1 0 0 0 0 5 6 1 0 0 0 0 39 48 1 0 0 0 0 3 2 1 0 0 0 0 48 46 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 33 34 1 0 0 0 0 12 31 1 0 0 0 0 31 29 1 0 0 0 0 29 27 1 0 0 0 0 27 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 15 16 1 0 0 0 0 46 44 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 12 11 1 0 0 0 0 10 11 1 0 0 0 0 39 38 1 0 0 0 0 41 42 1 0 0 0 0 14 15 1 0 0 0 0 39 83 1 6 0 0 0 44 88 1 1 0 0 0 45 89 1 0 0 0 0 46 90 1 6 0 0 0 47 91 1 0 0 0 0 48 92 1 1 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 41 84 1 6 0 0 0 43 87 1 0 0 0 0 4 60 1 0 0 0 0 56 98 1 0 0 0 0 6 61 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 53 97 1 0 0 0 0 52 94 1 0 0 0 0 52 95 1 0 0 0 0 52 96 1 0 0 0 0 49 93 1 0 0 0 0 26 74 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 12 62 1 1 0 0 0 27 75 1 6 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 30 78 1 0 0 0 0 31 79 1 6 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 14 63 1 1 0 0 0 32 80 1 0 0 0 0 M END 3D MOL for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)RDKit 3D 98102 0 0 0 0 0 0 0 0999 V2000 -5.6825 1.2396 -7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.6029 -7.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 1.0477 -6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 2.0564 -5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 2.4065 -4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 3.3952 -3.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.7596 -3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.0969 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 2.9488 -1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 1.3664 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.7111 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 1.3062 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1619 -0.1008 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.5831 1.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1016 -2.0687 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -2.2645 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.0093 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -1.6575 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -2.1997 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -0.9154 -1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6904 -1.3271 -2.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 -0.1564 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -0.0364 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.4962 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 0.5406 1.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 1.0191 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.4136 2.7137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3141 -0.8460 3.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 1.0546 2.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6869 1.1963 3.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 1.6290 1.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3193 3.0437 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 0.4322 -2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.3562 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 0.2129 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -0.5138 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -1.8060 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -2.5368 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -1.8714 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0673 -1.0812 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.4277 1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9266 0.4565 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -0.2670 2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -1.4676 2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4740 -0.8294 3.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -2.3941 1.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9946 -3.4367 2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.9932 0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4127 -3.7647 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -2.4117 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -3.6904 -1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -4.4171 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -1.6754 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.0676 -4.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 0.7542 -4.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 0.3988 -5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 0.7785 -8.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 2.3058 -7.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 1.0841 -7.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 2.5852 -5.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 3.5337 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.8795 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.0191 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -2.5114 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.6349 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -2.6649 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 -2.9532 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 -0.4457 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.8736 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 -1.9565 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.4395 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4758 -0.6075 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 0.8415 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 1.2916 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -1.0255 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.4814 4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 1.6450 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 0.6577 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 1.2171 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 3.1583 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 1.2327 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.0574 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -1.2407 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 0.2270 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 1.3118 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 0.8359 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.8507 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -2.0613 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -1.5561 3.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -1.8499 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -4.0781 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -3.6964 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -4.0806 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -5.4519 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -4.4287 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -4.0202 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.0850 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.3896 -6.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 35 36 2 0 5 7 1 0 36 37 1 0 44 41 1 0 37 50 2 0 55 56 1 0 50 53 1 0 53 34 2 0 56 3 2 0 50 51 1 0 55 7 2 0 51 52 1 0 37 38 1 0 41 40 1 0 48 49 1 0 40 39 1 0 26 24 1 0 44 45 1 0 24 23 1 0 46 47 1 0 23 20 1 0 20 19 1 0 55 54 1 0 19 17 1 0 7 8 1 0 17 16 1 0 8 10 1 0 17 18 2 0 10 33 2 0 20 21 1 0 33 54 1 0 20 22 1 6 24 25 2 0 8 9 2 0 42 43 1 0 5 6 1 0 39 48 1 0 3 2 1 0 48 46 1 0 2 1 1 0 3 4 1 0 33 34 1 0 12 31 1 0 31 29 1 0 29 27 1 0 27 14 1 0 14 13 1 0 13 12 1 0 27 28 1 0 29 30 1 0 15 16 1 0 46 44 1 0 31 32 1 0 34 35 1 0 12 11 1 0 10 11 1 0 39 38 1 0 41 42 1 0 14 15 1 0 39 83 1 6 44 88 1 1 45 89 1 0 46 90 1 6 47 91 1 0 48 92 1 1 42 85 1 0 42 86 1 0 41 84 1 6 43 87 1 0 4 60 1 0 56 98 1 0 6 61 1 0 1 57 1 0 1 58 1 0 1 59 1 0 35 81 1 0 36 82 1 0 53 97 1 0 52 94 1 0 52 95 1 0 52 96 1 0 49 93 1 0 26 74 1 0 23 72 1 0 23 73 1 0 19 66 1 0 19 67 1 0 21 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 12 62 1 1 27 75 1 6 28 76 1 0 29 77 1 1 30 78 1 0 31 79 1 6 15 64 1 0 15 65 1 0 14 63 1 1 32 80 1 0 M END 3D SDF for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)Mrv1652306212102443D 98102 0 0 0 0 999 V2000 -5.6825 1.2396 -7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.6029 -7.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 1.0477 -6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 2.0564 -5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 2.4065 -4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 3.3952 -3.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.7596 -3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.0969 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 2.9488 -1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 1.3664 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.7111 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 1.3062 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1619 -0.1008 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.5831 1.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1016 -2.0687 1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0094 -2.2645 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.0093 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -1.6575 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -2.1997 -0.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3740 -0.9154 -1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6904 -1.3271 -2.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 -0.1564 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -0.0364 -1.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4136 0.4962 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 0.5406 1.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 1.0191 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.4136 2.7137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3141 -0.8460 3.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 1.0546 2.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6869 1.1963 3.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 1.6290 1.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3193 3.0437 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 0.4322 -2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.3562 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 0.2129 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -0.5138 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -1.8060 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -2.5368 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -1.8714 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0673 -1.0812 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.4277 1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9266 0.4565 2.3616 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7299 -0.2670 2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -1.4676 2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4740 -0.8294 3.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -2.3941 1.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9946 -3.4367 2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.9932 0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4127 -3.7647 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -2.4117 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -3.6904 -1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -4.4171 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -1.6754 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.0676 -4.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 0.7542 -4.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 0.3988 -5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 0.7785 -8.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 2.3058 -7.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 1.0841 -7.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 2.5852 -5.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 3.5337 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.8795 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.0191 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -2.5114 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.6349 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -2.6649 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 -2.9532 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 -0.4457 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.8736 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 -1.9565 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.4395 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4758 -0.6075 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 0.8415 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 1.2916 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -1.0255 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.4814 4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 1.6450 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 0.6577 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 1.2171 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 3.1583 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 1.2327 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.0574 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -1.2407 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 0.2270 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 1.3118 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 0.8359 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.8507 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -2.0613 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -1.5561 3.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -1.8499 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -4.0781 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -3.6964 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -4.0806 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -5.4519 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -4.4287 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -4.0202 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.0850 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.3896 -6.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 35 36 2 0 0 0 0 5 7 1 0 0 0 0 36 37 1 0 0 0 0 44 41 1 0 0 0 0 37 50 2 0 0 0 0 55 56 1 0 0 0 0 50 53 1 0 0 0 0 53 34 2 0 0 0 0 56 3 2 0 0 0 0 50 51 1 0 0 0 0 55 7 2 0 0 0 0 51 52 1 0 0 0 0 37 38 1 0 0 0 0 41 40 1 0 0 0 0 48 49 1 0 0 0 0 40 39 1 0 0 0 0 26 24 1 0 0 0 0 44 45 1 0 0 0 0 24 23 1 0 0 0 0 46 47 1 0 0 0 0 23 20 1 0 0 0 0 20 19 1 0 0 0 0 55 54 1 0 0 0 0 19 17 1 0 0 0 0 7 8 1 0 0 0 0 17 16 1 0 0 0 0 8 10 1 0 0 0 0 17 18 2 0 0 0 0 10 33 2 0 0 0 0 20 21 1 0 0 0 0 33 54 1 0 0 0 0 20 22 1 6 0 0 0 24 25 2 0 0 0 0 8 9 2 0 0 0 0 42 43 1 0 0 0 0 5 6 1 0 0 0 0 39 48 1 0 0 0 0 3 2 1 0 0 0 0 48 46 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 33 34 1 0 0 0 0 12 31 1 0 0 0 0 31 29 1 0 0 0 0 29 27 1 0 0 0 0 27 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 15 16 1 0 0 0 0 46 44 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 12 11 1 0 0 0 0 10 11 1 0 0 0 0 39 38 1 0 0 0 0 41 42 1 0 0 0 0 14 15 1 0 0 0 0 39 83 1 6 0 0 0 44 88 1 1 0 0 0 45 89 1 0 0 0 0 46 90 1 6 0 0 0 47 91 1 0 0 0 0 48 92 1 1 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 41 84 1 6 0 0 0 43 87 1 0 0 0 0 4 60 1 0 0 0 0 56 98 1 0 0 0 0 6 61 1 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 1 59 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 53 97 1 0 0 0 0 52 94 1 0 0 0 0 52 95 1 0 0 0 0 52 96 1 0 0 0 0 49 93 1 0 0 0 0 26 74 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 12 62 1 1 0 0 0 27 75 1 6 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 30 78 1 0 0 0 0 31 79 1 6 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 14 63 1 1 0 0 0 32 80 1 0 0 0 0 M END > <DATABASE_ID> NP0043295 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC3=C(C(O[H])=C([H])C(OC([H])([H])[H])=C3[H])C2=O)C2=C([H])C(OC([H])([H])[H])=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C35H42O21/c1-35(48,9-21(38)39)10-22(40)51-12-20-25(42)28(45)30(47)34(55-20)56-32-26(43)23-15(37)7-14(49-2)8-18(23)52-31(32)13-4-5-16(17(6-13)50-3)53-33-29(46)27(44)24(41)19(11-36)54-33/h4-8,19-20,24-25,27-30,33-34,36-37,41-42,44-48H,9-12H2,1-3H3,(H,38,39)/t19-,20-,24-,25-,27+,28+,29-,30-,33-,34+,35+/m0/s1 > <INCHI_KEY> QZQKAOPSDLKNDI-BATXGSSRSA-N > <FORMULA> C35H42O21 > <MOLECULAR_WEIGHT> 798.7 > <EXACT_MASS> 798.221858372 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 75.43770680707915 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methoxy}pentanoic acid > <ALOGPS_LOGP> -0.30 > <JCHEM_LOGP> -2.2048853936666655 > <ALOGPS_LOGS> -2.80 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.150602095188642 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7529891960420922 > <JCHEM_PKA_STRONGEST_BASIC> -3.6483953658794537 > <JCHEM_POLAR_SURFACE_AREA> 327.35 > <JCHEM_REFRACTIVITY> 181.03 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxochromen-3-yl]oxy}oxan-2-yl]methoxy}pentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)RDKit 3D 98102 0 0 0 0 0 0 0 0999 V2000 -5.6825 1.2396 -7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 0.6029 -7.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 1.0477 -6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 2.0564 -5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 2.4065 -4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 3.3952 -3.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.7596 -3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.0969 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 2.9488 -1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 1.3664 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.7111 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 1.3062 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1619 -0.1008 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.5831 1.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1016 -2.0687 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -2.2645 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -2.0093 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -1.6575 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -2.1997 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -0.9154 -1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6904 -1.3271 -2.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 -0.1564 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -0.0364 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.4962 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 0.5406 1.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 1.0191 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.4136 2.7137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3141 -0.8460 3.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 1.0546 2.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6869 1.1963 3.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 1.6290 1.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3193 3.0437 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 0.4322 -2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.3562 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 0.2129 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -0.5138 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -1.8060 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -2.5368 -1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -1.8714 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0673 -1.0812 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.4277 1.5442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9266 0.4565 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -0.2670 2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 -1.4676 2.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4740 -0.8294 3.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -2.3941 1.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9946 -3.4367 2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -2.9932 0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4127 -3.7647 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -2.4117 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -3.6904 -1.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -4.4171 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -1.6754 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.0676 -4.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 0.7542 -4.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 0.3988 -5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 0.7785 -8.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 2.3058 -7.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 1.0841 -7.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 2.5852 -5.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 3.5337 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.8795 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.0191 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -2.5114 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.6349 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -2.6649 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 -2.9532 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 -0.4457 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -1.8736 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 -1.9565 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.4395 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4758 -0.6075 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 0.8415 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 1.2916 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -1.0255 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.4814 4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 1.6450 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 0.6577 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 1.2171 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 3.1583 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 1.2327 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.0574 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -1.2407 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 0.2270 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 1.3118 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 0.8359 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.8507 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -2.0613 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -1.5561 3.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -1.8499 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -4.0781 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -3.6964 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -4.0806 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -5.4519 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -4.4287 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -4.0202 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.0850 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.3896 -6.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 35 36 2 0 5 7 1 0 36 37 1 0 44 41 1 0 37 50 2 0 55 56 1 0 50 53 1 0 53 34 2 0 56 3 2 0 50 51 1 0 55 7 2 0 51 52 1 0 37 38 1 0 41 40 1 0 48 49 1 0 40 39 1 0 26 24 1 0 44 45 1 0 24 23 1 0 46 47 1 0 23 20 1 0 20 19 1 0 55 54 1 0 19 17 1 0 7 8 1 0 17 16 1 0 8 10 1 0 17 18 2 0 10 33 2 0 20 21 1 0 33 54 1 0 20 22 1 6 24 25 2 0 8 9 2 0 42 43 1 0 5 6 1 0 39 48 1 0 3 2 1 0 48 46 1 0 2 1 1 0 3 4 1 0 33 34 1 0 12 31 1 0 31 29 1 0 29 27 1 0 27 14 1 0 14 13 1 0 13 12 1 0 27 28 1 0 29 30 1 0 15 16 1 0 46 44 1 0 31 32 1 0 34 35 1 0 12 11 1 0 10 11 1 0 39 38 1 0 41 42 1 0 14 15 1 0 39 83 1 6 44 88 1 1 45 89 1 0 46 90 1 6 47 91 1 0 48 92 1 1 42 85 1 0 42 86 1 0 41 84 1 6 43 87 1 0 4 60 1 0 56 98 1 0 6 61 1 0 1 57 1 0 1 58 1 0 1 59 1 0 35 81 1 0 36 82 1 0 53 97 1 0 52 94 1 0 52 95 1 0 52 96 1 0 49 93 1 0 26 74 1 0 23 72 1 0 23 73 1 0 19 66 1 0 19 67 1 0 21 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 12 62 1 1 27 75 1 6 28 76 1 0 29 77 1 1 30 78 1 0 31 79 1 6 15 64 1 0 15 65 1 0 14 63 1 1 32 80 1 0 M END PDB for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -5.683 1.240 -7.746 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.512 0.603 -7.248 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.030 1.048 -6.047 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.592 2.056 -5.262 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.997 2.406 -4.049 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.613 3.395 -3.327 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.836 1.760 -3.616 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.196 2.097 -2.336 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.693 2.949 -1.603 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.950 1.366 -1.995 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.238 1.711 -0.861 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.877 1.306 0.364 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.162 -0.101 0.345 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.749 -0.583 1.562 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.102 -2.069 1.382 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.009 -2.264 0.280 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.320 -2.009 0.536 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.771 -1.658 1.617 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.150 -2.200 -0.707 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.374 -0.915 -1.523 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.690 -1.327 -2.973 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.166 -0.156 -1.610 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.540 -0.036 -1.032 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.414 0.496 0.365 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.306 0.541 1.195 0.00 0.00 O+0 HETATM 26 O UNK 0 -5.198 1.019 0.626 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.753 -0.414 2.714 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.314 -0.846 3.953 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.348 1.055 2.829 0.00 0.00 C+0 HETATM 30 O UNK 0 0.687 1.196 3.821 0.00 0.00 O+0 HETATM 31 C UNK 0 0.125 1.629 1.495 0.00 0.00 C+0 HETATM 32 O UNK 0 0.319 3.044 1.653 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.513 0.432 -2.860 0.00 0.00 C+0 HETATM 34 C UNK 0 0.693 -0.356 -2.567 0.00 0.00 C+0 HETATM 35 C UNK 0 1.966 0.213 -2.677 0.00 0.00 C+0 HETATM 36 C UNK 0 3.093 -0.514 -2.294 0.00 0.00 C+0 HETATM 37 C UNK 0 2.944 -1.806 -1.784 0.00 0.00 C+0 HETATM 38 O UNK 0 4.023 -2.537 -1.354 0.00 0.00 O+0 HETATM 39 C UNK 0 4.832 -1.871 -0.364 0.00 0.00 C+0 HETATM 40 O UNK 0 4.067 -1.081 0.553 0.00 0.00 O+0 HETATM 41 C UNK 0 4.878 -0.428 1.544 0.00 0.00 C+0 HETATM 42 C UNK 0 3.927 0.457 2.362 0.00 0.00 C+0 HETATM 43 O UNK 0 2.730 -0.267 2.692 0.00 0.00 O+0 HETATM 44 C UNK 0 5.597 -1.468 2.410 0.00 0.00 C+0 HETATM 45 O UNK 0 6.474 -0.829 3.341 0.00 0.00 O+0 HETATM 46 C UNK 0 6.421 -2.394 1.512 0.00 0.00 C+0 HETATM 47 O UNK 0 6.995 -3.437 2.316 0.00 0.00 O+0 HETATM 48 C UNK 0 5.563 -2.993 0.400 0.00 0.00 C+0 HETATM 49 O UNK 0 6.413 -3.765 -0.465 0.00 0.00 O+0 HETATM 50 C UNK 0 1.679 -2.412 -1.722 0.00 0.00 C+0 HETATM 51 O UNK 0 1.642 -3.690 -1.226 0.00 0.00 O+0 HETATM 52 C UNK 0 0.435 -4.417 -1.424 0.00 0.00 C+0 HETATM 53 C UNK 0 0.556 -1.675 -2.107 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.146 0.068 -4.033 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.276 0.754 -4.397 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.872 0.399 -5.608 0.00 0.00 C+0 HETATM 57 H UNK 0 -5.930 0.779 -8.707 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.507 2.306 -7.923 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.532 1.084 -7.073 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.491 2.585 -5.559 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.094 3.534 -2.502 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.802 1.880 0.502 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.670 -0.019 1.753 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.518 -2.511 2.294 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.199 -2.635 1.127 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.102 -2.665 -0.424 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.630 -2.953 -1.315 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.849 -0.446 -3.605 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.851 -1.874 -3.419 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.585 -1.956 -3.029 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.128 0.440 -0.831 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.476 -0.608 -1.079 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.653 0.842 -1.681 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.282 1.292 1.568 0.00 0.00 H+0 HETATM 75 H UNK 0 0.138 -1.026 2.534 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.739 -0.481 4.656 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.190 1.645 3.211 0.00 0.00 H+0 HETATM 78 H UNK 0 1.460 0.658 3.531 0.00 0.00 H+0 HETATM 79 H UNK 0 1.106 1.217 1.233 0.00 0.00 H+0 HETATM 80 H UNK 0 0.796 3.158 2.499 0.00 0.00 H+0 HETATM 81 H UNK 0 2.083 1.233 -3.038 0.00 0.00 H+0 HETATM 82 H UNK 0 4.073 -0.057 -2.383 0.00 0.00 H+0 HETATM 83 H UNK 0 5.556 -1.241 -0.897 0.00 0.00 H+0 HETATM 84 H UNK 0 5.611 0.227 1.055 0.00 0.00 H+0 HETATM 85 H UNK 0 3.609 1.312 1.756 0.00 0.00 H+0 HETATM 86 H UNK 0 4.383 0.836 3.280 0.00 0.00 H+0 HETATM 87 H UNK 0 2.585 -0.851 1.914 0.00 0.00 H+0 HETATM 88 H UNK 0 4.877 -2.061 2.987 0.00 0.00 H+0 HETATM 89 H UNK 0 6.992 -1.556 3.745 0.00 0.00 H+0 HETATM 90 H UNK 0 7.274 -1.850 1.086 0.00 0.00 H+0 HETATM 91 H UNK 0 7.367 -4.078 1.677 0.00 0.00 H+0 HETATM 92 H UNK 0 4.839 -3.696 0.830 0.00 0.00 H+0 HETATM 93 H UNK 0 5.835 -4.081 -1.189 0.00 0.00 H+0 HETATM 94 H UNK 0 0.615 -5.452 -1.117 0.00 0.00 H+0 HETATM 95 H UNK 0 0.143 -4.429 -2.479 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.368 -4.020 -0.795 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.446 -2.085 -2.017 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.433 -0.390 -6.215 0.00 0.00 H+0 CONECT 1 2 57 58 59 CONECT 2 3 1 CONECT 3 56 2 4 CONECT 4 5 3 60 CONECT 5 4 7 6 CONECT 6 5 61 CONECT 7 5 55 8 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 33 11 CONECT 11 12 10 CONECT 12 31 13 11 62 CONECT 13 14 12 CONECT 14 27 13 15 63 CONECT 15 16 14 64 65 CONECT 16 17 15 CONECT 17 19 16 18 CONECT 18 17 CONECT 19 20 17 66 67 CONECT 20 23 19 21 22 CONECT 21 20 68 69 70 CONECT 22 20 71 CONECT 23 24 20 72 73 CONECT 24 26 23 25 CONECT 25 24 CONECT 26 24 74 CONECT 27 29 14 28 75 CONECT 28 27 76 CONECT 29 31 27 30 77 CONECT 30 29 78 CONECT 31 12 29 32 79 CONECT 32 31 80 CONECT 33 10 54 34 CONECT 34 53 33 35 CONECT 35 36 34 81 CONECT 36 35 37 82 CONECT 37 36 50 38 CONECT 38 37 39 CONECT 39 40 48 38 83 CONECT 40 41 39 CONECT 41 44 40 42 84 CONECT 42 43 41 85 86 CONECT 43 42 87 CONECT 44 41 45 46 88 CONECT 45 44 89 CONECT 46 47 48 44 90 CONECT 47 46 91 CONECT 48 49 39 46 92 CONECT 49 48 93 CONECT 50 37 53 51 CONECT 51 50 52 CONECT 52 51 94 95 96 CONECT 53 50 34 97 CONECT 54 55 33 CONECT 55 56 7 54 CONECT 56 55 3 98 CONECT 57 1 CONECT 58 1 CONECT 59 1 CONECT 60 4 CONECT 61 6 CONECT 62 12 CONECT 63 14 CONECT 64 15 CONECT 65 15 CONECT 66 19 CONECT 67 19 CONECT 68 21 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 23 CONECT 74 26 CONECT 75 27 CONECT 76 28 CONECT 77 29 CONECT 78 30 CONECT 79 31 CONECT 80 32 CONECT 81 35 CONECT 82 36 CONECT 83 39 CONECT 84 41 CONECT 85 42 CONECT 86 42 CONECT 87 43 CONECT 88 44 CONECT 89 45 CONECT 90 46 CONECT 91 47 CONECT 92 48 CONECT 93 49 CONECT 94 52 CONECT 95 52 CONECT 96 52 CONECT 97 53 CONECT 98 56 MASTER 0 0 0 0 0 0 0 0 98 0 204 0 END 3D PDB for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)SMILES for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)[H]OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC3=C(C(O[H])=C([H])C(OC([H])([H])[H])=C3[H])C2=O)C2=C([H])C(OC([H])([H])[H])=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)InChI=1S/C35H42O21/c1-35(48,9-21(38)39)10-22(40)51-12-20-25(42)28(45)30(47)34(55-20)56-32-26(43)23-15(37)7-14(49-2)8-18(23)52-31(32)13-4-5-16(17(6-13)50-3)53-33-29(46)27(44)24(41)19(11-36)54-33/h4-8,19-20,24-25,27-30,33-34,36-37,41-42,44-48H,9-12H2,1-3H3,(H,38,39)/t19-,20-,24-,25-,27+,28+,29-,30-,33-,34+,35+/m0/s1 Structure for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+)3D Structure for NP0043295 (7,3'-di-O-methylquercetin-4'-O-beta-D-glucopyranosyl-3-O-[6'''-3-hydroxy-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H42O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 798.7000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 798.22186 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methoxy}pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxochromen-3-yl]oxy}oxan-2-yl]methoxy}pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC3=C(C(O[H])=C([H])C(OC([H])([H])[H])=C3[H])C2=O)C2=C([H])C(OC([H])([H])[H])=C(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H42O21/c1-35(48,9-21(38)39)10-22(40)51-12-20-25(42)28(45)30(47)34(55-20)56-32-26(43)23-15(37)7-14(49-2)8-18(23)52-31(32)13-4-5-16(17(6-13)50-3)53-33-29(46)27(44)24(41)19(11-36)54-33/h4-8,19-20,24-25,27-30,33-34,36-37,41-42,44-48H,9-12H2,1-3H3,(H,38,39)/t19-,20-,24-,25-,27+,28+,29-,30-,33-,34+,35+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QZQKAOPSDLKNDI-BATXGSSRSA-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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