Showing NP-Card for 21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+ (NP0025505)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025505 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+ is found in Gymnema sylvestre. It was first documented in 2001 (Ye, W., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)Mrv1652306192119363D 137144 0 0 0 0 999 V2000 0.3782 -4.1321 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -4.3650 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6819 -5.5159 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -3.0658 0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7056 -3.0764 1.2389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9874 -1.7239 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -1.5737 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3371 4.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3318 0.9007 3.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6387 2.1918 4.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5233 1.8702 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 2.7204 4.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3185 3.2874 3.6956 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9612 3.8582 2.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0858 4.8807 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 4.5466 0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 5.7911 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 6.2069 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5841 6.5728 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 6.6306 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 6.8593 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.1989 -0.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7936 5.5911 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 3.7633 -0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8914 2.8144 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.2649 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0873 3.2877 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.7548 -3.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1941 3.9093 -3.9042 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5854 3.4660 -5.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 1.7665 -2.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3679 1.1976 -3.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.6523 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3285 -0.1964 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.2450 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9602 0.1781 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.5538 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2813 2.1999 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 4.4528 2.6799 C 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1 6 0 0 0 34101 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 30 97 1 0 0 0 0 M END 3D MOL for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)RDKit 3D 137144 0 0 0 0 0 0 0 0999 V2000 0.3782 -4.1321 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -4.3650 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6819 -5.5159 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -3.0658 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -3.0764 1.2389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9874 -1.7239 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -1.5737 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3371 4.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 0.9007 3.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6387 2.1918 4.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5233 1.8702 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 2.7204 4.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 3.2874 3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 3.8582 2.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0858 4.8807 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 4.5466 0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 5.7911 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 6.2069 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5841 6.5728 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 6.6306 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 6.8593 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.1989 -0.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7936 5.5911 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 3.7633 -0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8914 2.8144 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.2649 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0873 3.2877 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.7548 -3.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1941 3.9093 -3.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 3.4660 -5.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 1.7665 -2.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3679 1.1976 -3.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.6523 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3285 -0.1964 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.2450 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9602 0.1781 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.5538 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.4677 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 0.3167 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 -1.3041 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.3289 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -2.1353 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -3.3124 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -4.2500 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -3.0959 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -5.1922 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6846 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -5.0868 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -3.8787 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -6.9971 -5.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -9.1409 -6.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -10.7452 -5.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -10.2034 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 -8.0734 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 47 49 1 0 49 50 1 0 50 52 1 0 5 52 1 0 24 25 1 0 14 39 1 0 5 4 1 0 52 55 1 0 55 56 1 0 56 2 1 0 2 4 1 0 14 15 1 0 19 21 1 0 39 41 1 1 24 22 1 0 47 48 1 6 24 37 1 0 52 53 1 1 14 13 1 0 2 1 1 6 39 42 1 0 2 3 1 0 10 12 1 0 10 11 1 1 12 13 1 0 45 46 1 1 16 37 1 0 50 51 1 0 40 39 1 0 56 57 1 0 53 54 1 0 57 58 1 0 10 42 1 0 58 59 2 0 16 15 1 0 58 60 1 0 16 17 1 0 60 61 2 0 17 18 1 0 61 62 1 0 18 22 1 0 62 63 2 0 63 64 1 0 10 9 1 0 64 65 2 0 65 60 1 0 42 43 1 0 19 20 2 0 43 44 1 0 44 45 1 0 9 45 1 0 37 38 1 0 9 8 1 0 45 47 1 0 6 7 2 0 7 8 1 0 33 31 1 0 33 35 1 0 26 35 1 0 26 27 1 0 27 28 1 0 28 31 1 0 35 36 1 0 33 34 1 0 6 47 1 0 28 29 1 0 6 5 1 0 29 30 1 0 22 23 1 0 18 19 1 0 31 32 1 0 26 25 1 0 23 91 1 0 22 90 1 1 16 87 1 6 18 88 1 6 37104 1 1 38105 1 0 24 92 1 6 21 89 1 0 14 86 1 6 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 40106 1 0 40107 1 0 40108 1 0 42112 1 1 43113 1 0 43114 1 0 44115 1 0 44116 1 0 9 78 1 6 7 75 1 0 8 76 1 0 8 77 1 0 49123 1 0 49124 1 0 50125 1 6 5 74 1 1 55130 1 0 55131 1 0 56132 1 6 4 72 1 0 4 73 1 0 41109 1 0 41110 1 0 41111 1 0 48120 1 0 48121 1 0 48122 1 0 53127 1 0 53128 1 0 1 66 1 0 1 67 1 0 1 68 1 0 3 69 1 0 3 70 1 0 3 71 1 0 11 79 1 0 11 80 1 0 11 81 1 0 46117 1 0 46118 1 0 46119 1 0 51126 1 0 54129 1 0 61133 1 0 62134 1 0 63135 1 0 64136 1 0 65137 1 0 32 99 1 0 31 98 1 1 26 93 1 6 28 94 1 6 35102 1 1 36103 1 0 33100 1 6 34101 1 0 29 95 1 0 29 96 1 0 30 97 1 0 M END 3D SDF for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)Mrv1652306192119363D 137144 0 0 0 0 999 V2000 0.3782 -4.1321 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -4.3650 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6819 -5.5159 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -3.0658 0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7056 -3.0764 1.2389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9874 -1.7239 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -1.5737 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3371 4.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3318 0.9007 3.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6387 2.1918 4.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5233 1.8702 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 2.7204 4.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3185 3.2874 3.6956 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9612 3.8582 2.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0858 4.8807 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 4.5466 0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 5.7911 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 6.2069 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5841 6.5728 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 6.6306 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 6.8593 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.1989 -0.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7936 5.5911 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 3.7633 -0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8914 2.8144 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.2649 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0873 3.2877 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.7548 -3.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1941 3.9093 -3.9042 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5854 3.4660 -5.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 1.7665 -2.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3679 1.1976 -3.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.6523 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3285 -0.1964 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.2450 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9602 0.1781 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.5538 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2813 2.1999 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 4.4528 2.6799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9022 5.0670 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 5.6692 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 3.3596 3.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4301 2.7910 2.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9106 1.7231 1.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3799 0.4638 2.1409 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6076 -0.2451 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -0.5723 1.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4929 0.1289 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.1076 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1973 -2.3810 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2543 -2.7532 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -3.5392 0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1195 -3.9255 1.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8425 -4.9996 2.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -4.8138 -0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0717 -4.6884 -1.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7761 -5.9209 -1.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -6.0771 -3.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -5.2730 -3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -7.3785 -3.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -7.6930 -4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -8.9023 -5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -9.8032 -4.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 -9.4984 -3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -8.2894 -3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -3.8390 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -5.0367 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -3.3355 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -5.2599 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -6.4357 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -5.7474 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -2.8574 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -2.2418 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 -3.8265 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -2.4085 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 -0.5967 4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.1163 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 1.1866 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 1.1101 5.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 2.7621 5.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 1.5502 5.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 3.5021 5.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 1.9431 5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 2.5002 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 4.0466 4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 3.0628 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 4.1270 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 7.1566 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 6.6043 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 5.2287 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 4.9400 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5502 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 1.7581 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.2366 -3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 4.4030 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 4.6715 -4.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 2.6429 -5.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 2.2849 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 0.4566 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 0.0096 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -0.7908 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 1.7273 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 0.5979 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 3.6768 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 1.6326 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 5.8824 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 4.3342 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 5.4981 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 6.4502 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 5.4024 4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 6.1269 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9359 3.9281 4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 2.3792 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 3.5877 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 1.4475 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 2.1790 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -0.3379 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 0.3016 3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -1.2491 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 1.0755 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.4677 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 0.3167 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 -1.3041 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.3289 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -2.1353 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -3.3124 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -4.2500 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -3.0959 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -5.1922 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6846 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -5.0868 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -3.8787 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -6.9971 -5.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -9.1409 -6.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -10.7452 -5.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -10.2034 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 -8.0734 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 52 1 0 0 0 0 5 52 1 0 0 0 0 24 25 1 0 0 0 0 14 39 1 0 0 0 0 5 4 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 2 1 0 0 0 0 2 4 1 0 0 0 0 14 15 1 0 0 0 0 19 21 1 0 0 0 0 39 41 1 1 0 0 0 24 22 1 0 0 0 0 47 48 1 6 0 0 0 24 37 1 0 0 0 0 52 53 1 1 0 0 0 14 13 1 0 0 0 0 2 1 1 6 0 0 0 39 42 1 0 0 0 0 2 3 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 1 0 0 0 12 13 1 0 0 0 0 45 46 1 1 0 0 0 16 37 1 0 0 0 0 50 51 1 0 0 0 0 40 39 1 0 0 0 0 56 57 1 0 0 0 0 53 54 1 0 0 0 0 57 58 1 0 0 0 0 10 42 1 0 0 0 0 58 59 2 0 0 0 0 16 15 1 0 0 0 0 58 60 1 0 0 0 0 16 17 1 0 0 0 0 60 61 2 0 0 0 0 17 18 1 0 0 0 0 61 62 1 0 0 0 0 18 22 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 10 9 1 0 0 0 0 64 65 2 0 0 0 0 65 60 1 0 0 0 0 42 43 1 0 0 0 0 19 20 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 9 45 1 0 0 0 0 37 38 1 0 0 0 0 9 8 1 0 0 0 0 45 47 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 33 31 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 35 36 1 0 0 0 0 33 34 1 0 0 0 0 6 47 1 0 0 0 0 28 29 1 0 0 0 0 6 5 1 0 0 0 0 29 30 1 0 0 0 0 22 23 1 0 0 0 0 18 19 1 0 0 0 0 31 32 1 0 0 0 0 26 25 1 0 0 0 0 23 91 1 0 0 0 0 22 90 1 1 0 0 0 16 87 1 6 0 0 0 18 88 1 6 0 0 0 37104 1 1 0 0 0 38105 1 0 0 0 0 24 92 1 6 0 0 0 21 89 1 0 0 0 0 14 86 1 6 0 0 0 12 82 1 0 0 0 0 12 83 1 0 0 0 0 13 84 1 0 0 0 0 13 85 1 0 0 0 0 40106 1 0 0 0 0 40107 1 0 0 0 0 40108 1 0 0 0 0 42112 1 1 0 0 0 43113 1 0 0 0 0 43114 1 0 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 9 78 1 6 0 0 0 7 75 1 0 0 0 0 8 76 1 0 0 0 0 8 77 1 0 0 0 0 49123 1 0 0 0 0 49124 1 0 0 0 0 50125 1 6 0 0 0 5 74 1 1 0 0 0 55130 1 0 0 0 0 55131 1 0 0 0 0 56132 1 6 0 0 0 4 72 1 0 0 0 0 4 73 1 0 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 48120 1 0 0 0 0 48121 1 0 0 0 0 48122 1 0 0 0 0 53127 1 0 0 0 0 53128 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 3 69 1 0 0 0 0 3 70 1 0 0 0 0 3 71 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 11 81 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 51126 1 0 0 0 0 54129 1 0 0 0 0 61133 1 0 0 0 0 62134 1 0 0 0 0 63135 1 0 0 0 0 64136 1 0 0 0 0 65137 1 0 0 0 0 32 99 1 0 0 0 0 31 98 1 1 0 0 0 26 93 1 6 0 0 0 28 94 1 6 0 0 0 35102 1 1 0 0 0 36103 1 0 0 0 0 33100 1 6 0 0 0 34101 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 30 97 1 0 0 0 0 M END > <DATABASE_ID> NP0025505 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])C([H])([H])[C@]5(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C49H72O16/c1-44(2)19-26-25-13-14-29-46(5)17-16-31(63-43-37(57)38(36(56)39(65-43)40(58)59)64-42-35(55)34(54)33(53)27(22-50)61-42)45(3,4)28(46)15-18-47(29,6)48(25,7)20-30(52)49(26,23-51)21-32(44)62-41(60)24-11-9-8-10-12-24/h8-13,26-39,42-43,50-57H,14-23H2,1-7H3,(H,58,59)/t26-,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,42+,43-,46-,47+,48+,49+/m0/s1 > <INCHI_KEY> BCXIIRGZVLQKIH-SUZGMMLNSA-N > <FORMULA> C49H72O16 > <MOLECULAR_WEIGHT> 917.099 > <EXACT_MASS> 916.482036238 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 137 > <JCHEM_AVERAGE_POLARIZABILITY> 98.61509504408869 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4R,5S,6S)-6-{[(3S,4aS,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-10-(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 3.26 > <JCHEM_LOGP> 2.9346506390000027 > <ALOGPS_LOGS> -4.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.948232183844217 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.4398868486839955 > <JCHEM_PKA_STRONGEST_BASIC> -2.9821290057849543 > <JCHEM_POLAR_SURFACE_AREA> 262.35999999999996 > <JCHEM_REFRACTIVITY> 231.229 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.10e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4R,5S,6S)-6-{[(3S,4aS,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-10-(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)RDKit 3D 137144 0 0 0 0 0 0 0 0999 V2000 0.3782 -4.1321 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -4.3650 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6819 -5.5159 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -3.0658 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -3.0764 1.2389 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9874 -1.7239 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -1.5737 3.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3371 4.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 0.9007 3.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6387 2.1918 4.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5233 1.8702 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 2.7204 4.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 3.2874 3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 3.8582 2.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0858 4.8807 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 4.5466 0.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 5.7911 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 6.2069 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5841 6.5728 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 6.6306 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 6.8593 2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.1989 -0.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7936 5.5911 -1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 3.7633 -0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8914 2.8144 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.2649 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0873 3.2877 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.7548 -3.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1941 3.9093 -3.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 3.4660 -5.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 1.7665 -2.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3679 1.1976 -3.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.6523 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3285 -0.1964 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 1.2450 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9602 0.1781 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.5538 0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2813 2.1999 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 4.4528 2.6799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9022 5.0670 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 5.6692 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 3.3596 3.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4301 2.7910 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 1.7231 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 0.4638 2.1409 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6076 -0.2451 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -0.5723 1.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4929 0.1289 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -1.1076 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -2.3810 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2543 -2.7532 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -3.5392 0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1195 -3.9255 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -4.9996 2.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -4.8138 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -4.6884 -1.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7761 -5.9209 -1.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -6.0771 -3.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -5.2730 -3.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -7.3785 -3.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -7.6930 -4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -8.9023 -5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -9.8032 -4.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 -9.4984 -3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -8.2894 -3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -3.8390 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -5.0367 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -3.3355 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -5.2599 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -6.4357 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -5.7474 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -2.8574 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -2.2418 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 -3.8265 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -2.4085 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 -0.5967 4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.1163 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 1.1866 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 1.1101 5.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 2.7621 5.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 1.5502 5.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 3.5021 5.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 1.9431 5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 2.5002 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 4.0466 4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 3.0628 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 4.1270 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 7.1566 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 6.6043 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 5.2287 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 4.9400 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5502 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 1.7581 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.2366 -3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 4.4030 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 4.6715 -4.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 2.6429 -5.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 2.2849 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 0.4566 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 0.0096 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -0.7908 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 1.7273 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 0.5979 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 3.6768 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 1.6326 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 5.8824 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 4.3342 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 5.4981 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 6.4502 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 5.4024 4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 6.1269 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9359 3.9281 4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 2.3792 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 3.5877 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 1.4475 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1358 2.1790 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -0.3379 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 0.3016 3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -1.2491 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 1.0755 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.4677 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 0.3167 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 -1.3041 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.3289 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -2.1353 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -3.3124 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -4.2500 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -3.0959 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -5.1922 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6846 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -5.0868 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -3.8787 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -6.9971 -5.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -9.1409 -6.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -10.7452 -5.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -10.2034 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 -8.0734 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 47 49 1 0 49 50 1 0 50 52 1 0 5 52 1 0 24 25 1 0 14 39 1 0 5 4 1 0 52 55 1 0 55 56 1 0 56 2 1 0 2 4 1 0 14 15 1 0 19 21 1 0 39 41 1 1 24 22 1 0 47 48 1 6 24 37 1 0 52 53 1 1 14 13 1 0 2 1 1 6 39 42 1 0 2 3 1 0 10 12 1 0 10 11 1 1 12 13 1 0 45 46 1 1 16 37 1 0 50 51 1 0 40 39 1 0 56 57 1 0 53 54 1 0 57 58 1 0 10 42 1 0 58 59 2 0 16 15 1 0 58 60 1 0 16 17 1 0 60 61 2 0 17 18 1 0 61 62 1 0 18 22 1 0 62 63 2 0 63 64 1 0 10 9 1 0 64 65 2 0 65 60 1 0 42 43 1 0 19 20 2 0 43 44 1 0 44 45 1 0 9 45 1 0 37 38 1 0 9 8 1 0 45 47 1 0 6 7 2 0 7 8 1 0 33 31 1 0 33 35 1 0 26 35 1 0 26 27 1 0 27 28 1 0 28 31 1 0 35 36 1 0 33 34 1 0 6 47 1 0 28 29 1 0 6 5 1 0 29 30 1 0 22 23 1 0 18 19 1 0 31 32 1 0 26 25 1 0 23 91 1 0 22 90 1 1 16 87 1 6 18 88 1 6 37104 1 1 38105 1 0 24 92 1 6 21 89 1 0 14 86 1 6 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 40106 1 0 40107 1 0 40108 1 0 42112 1 1 43113 1 0 43114 1 0 44115 1 0 44116 1 0 9 78 1 6 7 75 1 0 8 76 1 0 8 77 1 0 49123 1 0 49124 1 0 50125 1 6 5 74 1 1 55130 1 0 55131 1 0 56132 1 6 4 72 1 0 4 73 1 0 41109 1 0 41110 1 0 41111 1 0 48120 1 0 48121 1 0 48122 1 0 53127 1 0 53128 1 0 1 66 1 0 1 67 1 0 1 68 1 0 3 69 1 0 3 70 1 0 3 71 1 0 11 79 1 0 11 80 1 0 11 81 1 0 46117 1 0 46118 1 0 46119 1 0 51126 1 0 54129 1 0 61133 1 0 62134 1 0 63135 1 0 64136 1 0 65137 1 0 32 99 1 0 31 98 1 1 26 93 1 6 28 94 1 6 35102 1 1 36103 1 0 33100 1 6 34101 1 0 29 95 1 0 29 96 1 0 30 97 1 0 M END PDB for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)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 0.378 -4.132 -0.954 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.938 -4.365 -0.180 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.682 -5.516 0.815 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.307 -3.066 0.572 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.706 -3.076 1.239 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.987 -1.724 1.910 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.662 -1.574 3.211 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.877 -0.337 4.037 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.332 0.901 3.228 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.639 2.192 4.116 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.523 1.870 5.353 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.304 2.720 4.714 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.319 3.287 3.696 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.961 3.858 2.427 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.086 4.881 1.921 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.404 4.547 0.710 0.00 0.00 C+0 HETATM 17 O UNK 0 0.012 5.791 0.141 0.00 0.00 O+0 HETATM 18 C UNK 0 1.336 6.207 0.468 0.00 0.00 C+0 HETATM 19 C UNK 0 1.584 6.573 1.942 0.00 0.00 C+0 HETATM 20 O UNK 0 2.688 6.631 2.466 0.00 0.00 O+0 HETATM 21 O UNK 0 0.455 6.859 2.628 0.00 0.00 O+0 HETATM 22 C UNK 0 2.384 5.199 -0.045 0.00 0.00 C+0 HETATM 23 O UNK 0 2.794 5.591 -1.369 0.00 0.00 O+0 HETATM 24 C UNK 0 1.832 3.763 -0.119 0.00 0.00 C+0 HETATM 25 O UNK 0 2.891 2.814 0.146 0.00 0.00 O+0 HETATM 26 C UNK 0 3.481 2.265 -1.042 0.00 0.00 C+0 HETATM 27 O UNK 0 4.087 3.288 -1.834 0.00 0.00 O+0 HETATM 28 C UNK 0 4.669 2.755 -3.038 0.00 0.00 C+0 HETATM 29 C UNK 0 5.194 3.909 -3.904 0.00 0.00 C+0 HETATM 30 O UNK 0 5.585 3.466 -5.198 0.00 0.00 O+0 HETATM 31 C UNK 0 5.797 1.767 -2.693 0.00 0.00 C+0 HETATM 32 O UNK 0 6.368 1.198 -3.876 0.00 0.00 O+0 HETATM 33 C UNK 0 5.245 0.652 -1.803 0.00 0.00 C+0 HETATM 34 O UNK 0 6.329 -0.196 -1.397 0.00 0.00 O+0 HETATM 35 C UNK 0 4.543 1.245 -0.584 0.00 0.00 C+0 HETATM 36 O UNK 0 3.960 0.178 0.179 0.00 0.00 O+0 HETATM 37 C UNK 0 0.755 3.554 0.944 0.00 0.00 C+0 HETATM 38 O UNK 0 0.281 2.200 0.875 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.373 4.453 2.680 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.902 5.067 1.358 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.279 5.669 3.650 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.347 3.360 3.310 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.430 2.791 2.370 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.911 1.723 1.416 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.380 0.464 2.141 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.608 -0.245 2.797 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.640 -0.572 1.109 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.493 0.129 0.320 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.647 -1.108 0.049 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.197 -2.381 -0.682 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.254 -2.753 -1.570 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.855 -3.539 0.296 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.120 -3.926 1.120 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.843 -5.000 2.019 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.428 -4.814 -0.484 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.072 -4.688 -1.185 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.776 -5.921 -1.870 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.371 -6.077 -3.081 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.121 -5.273 -3.614 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.986 -7.378 -3.690 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.496 -7.693 -4.957 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.163 -8.902 -5.570 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.319 -9.803 -4.921 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.808 -9.498 -3.660 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.139 -8.289 -3.043 0.00 0.00 C+0 HETATM 66 H UNK 0 1.188 -3.839 -0.276 0.00 0.00 H+0 HETATM 67 H UNK 0 0.699 -5.037 -1.482 0.00 0.00 H+0 HETATM 68 H UNK 0 0.266 -3.336 -1.698 0.00 0.00 H+0 HETATM 69 H UNK 0 0.132 -5.260 1.504 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.392 -6.436 0.296 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.558 -5.747 1.428 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.545 -2.857 1.336 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.237 -2.242 -0.142 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.636 -3.826 2.039 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.218 -2.409 3.752 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.612 -0.597 4.805 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.937 -0.116 4.554 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.447 1.187 2.656 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.074 1.110 5.999 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.648 2.762 5.981 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.530 1.550 5.091 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.524 3.502 5.452 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.797 1.943 5.299 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.612 2.500 3.406 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.696 4.047 4.188 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.066 3.063 1.682 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.133 4.127 0.006 0.00 0.00 H+0 HETATM 88 H UNK 0 1.475 7.157 -0.065 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.354 6.604 2.122 0.00 0.00 H+0 HETATM 90 H UNK 0 3.297 5.229 0.559 0.00 0.00 H+0 HETATM 91 H UNK 0 3.471 4.940 -1.647 0.00 0.00 H+0 HETATM 92 H UNK 0 1.403 3.550 -1.107 0.00 0.00 H+0 HETATM 93 H UNK 0 2.689 1.758 -1.608 0.00 0.00 H+0 HETATM 94 H UNK 0 3.892 2.237 -3.617 0.00 0.00 H+0 HETATM 95 H UNK 0 6.047 4.403 -3.425 0.00 0.00 H+0 HETATM 96 H UNK 0 4.418 4.672 -4.028 0.00 0.00 H+0 HETATM 97 H UNK 0 6.106 2.643 -5.077 0.00 0.00 H+0 HETATM 98 H UNK 0 6.606 2.285 -2.164 0.00 0.00 H+0 HETATM 99 H UNK 0 6.927 0.457 -3.558 0.00 0.00 H+0 HETATM 100 H UNK 0 4.561 0.010 -2.372 0.00 0.00 H+0 HETATM 101 H UNK 0 5.952 -0.791 -0.716 0.00 0.00 H+0 HETATM 102 H UNK 0 5.282 1.727 0.069 0.00 0.00 H+0 HETATM 103 H UNK 0 3.597 0.598 0.982 0.00 0.00 H+0 HETATM 104 H UNK 0 1.177 3.677 1.948 0.00 0.00 H+0 HETATM 105 H UNK 0 1.067 1.633 0.982 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.258 5.882 1.008 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.942 4.334 0.548 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.901 5.498 1.489 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.619 6.450 3.255 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.903 5.402 4.639 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.265 6.127 3.794 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.936 3.928 4.047 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.247 2.379 2.974 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.912 3.588 1.795 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.719 1.448 0.727 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.136 2.179 0.802 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.443 -0.338 2.096 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.010 0.302 3.646 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.378 -1.249 3.162 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.799 1.075 -0.129 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.147 -0.468 -0.528 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.614 0.317 0.943 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.632 -1.304 0.478 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.844 -0.329 -0.701 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.339 -2.135 -1.315 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.874 -3.312 -2.274 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.931 -4.250 0.459 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.490 -3.096 1.725 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.673 -5.192 2.487 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.390 -5.685 0.182 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.201 -5.087 -1.213 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.108 -3.879 -1.925 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.156 -6.997 -5.471 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.562 -9.141 -6.553 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.061 -10.745 -5.399 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.151 -10.203 -3.156 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.730 -8.073 -2.059 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 56 4 1 3 CONECT 3 2 69 70 71 CONECT 4 5 2 72 73 CONECT 5 52 4 6 74 CONECT 6 7 47 5 CONECT 7 6 8 75 CONECT 8 9 7 76 77 CONECT 9 10 45 8 78 CONECT 10 12 11 42 9 CONECT 11 10 79 80 81 CONECT 12 10 13 82 83 CONECT 13 14 12 84 85 CONECT 14 39 15 13 86 CONECT 15 14 16 CONECT 16 37 15 17 87 CONECT 17 16 18 CONECT 18 17 22 19 88 CONECT 19 21 20 18 CONECT 20 19 CONECT 21 19 89 CONECT 22 24 18 23 90 CONECT 23 22 91 CONECT 24 25 22 37 92 CONECT 25 24 26 CONECT 26 35 27 25 93 CONECT 27 26 28 CONECT 28 27 31 29 94 CONECT 29 28 30 95 96 CONECT 30 29 97 CONECT 31 33 28 32 98 CONECT 32 31 99 CONECT 33 31 35 34 100 CONECT 34 33 101 CONECT 35 33 26 36 102 CONECT 36 35 103 CONECT 37 24 16 38 104 CONECT 38 37 105 CONECT 39 14 41 42 40 CONECT 40 39 106 107 108 CONECT 41 39 109 110 111 CONECT 42 39 10 43 112 CONECT 43 42 44 113 114 CONECT 44 43 45 115 116 CONECT 45 46 44 9 47 CONECT 46 45 117 118 119 CONECT 47 49 48 45 6 CONECT 48 47 120 121 122 CONECT 49 47 50 123 124 CONECT 50 49 52 51 125 CONECT 51 50 126 CONECT 52 50 5 55 53 CONECT 53 52 54 127 128 CONECT 54 53 129 CONECT 55 52 56 130 131 CONECT 56 55 2 57 132 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 65 CONECT 61 60 62 133 CONECT 62 61 63 134 CONECT 63 62 64 135 CONECT 64 63 65 136 CONECT 65 64 60 137 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 3 CONECT 70 3 CONECT 71 3 CONECT 72 4 CONECT 73 4 CONECT 74 5 CONECT 75 7 CONECT 76 8 CONECT 77 8 CONECT 78 9 CONECT 79 11 CONECT 80 11 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 14 CONECT 87 16 CONECT 88 18 CONECT 89 21 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 26 CONECT 94 28 CONECT 95 29 CONECT 96 29 CONECT 97 30 CONECT 98 31 CONECT 99 32 CONECT 100 33 CONECT 101 34 CONECT 102 35 CONECT 103 36 CONECT 104 37 CONECT 105 38 CONECT 106 40 CONECT 107 40 CONECT 108 40 CONECT 109 41 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 46 CONECT 118 46 CONECT 119 46 CONECT 120 48 CONECT 121 48 CONECT 122 48 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 51 CONECT 127 53 CONECT 128 53 CONECT 129 54 CONECT 130 55 CONECT 131 55 CONECT 132 56 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 64 CONECT 137 65 MASTER 0 0 0 0 0 0 0 0 137 0 288 0 END 3D PDB for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)SMILES for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])C([H])([H])[C@]5(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] INCHI for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)InChI=1S/C49H72O16/c1-44(2)19-26-25-13-14-29-46(5)17-16-31(63-43-37(57)38(36(56)39(65-43)40(58)59)64-42-35(55)34(54)33(53)27(22-50)61-42)45(3,4)28(46)15-18-47(29,6)48(25,7)20-30(52)49(26,23-51)21-32(44)62-41(60)24-11-9-8-10-12-24/h8-13,26-39,42-43,50-57H,14-23H2,1-7H3,(H,58,59)/t26-,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,42+,43-,46-,47+,48+,49+/m0/s1 Structure for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+)3D Structure for NP0025505 (21beta-O-benzoylsitakisogenin 3-O-beta-D-glucopyranosyl(1-3)-beta-D-glucu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C49H72O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 917.0990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 916.48204 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4R,5S,6S)-6-{[(3S,4aS,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-10-(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4R,5S,6S)-6-{[(3S,4aS,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-10-(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])C([H])([H])[C@]5(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H72O16/c1-44(2)19-26-25-13-14-29-46(5)17-16-31(63-43-37(57)38(36(56)39(65-43)40(58)59)64-42-35(55)34(54)33(53)27(22-50)61-42)45(3,4)28(46)15-18-47(29,6)48(25,7)20-30(52)49(26,23-51)21-32(44)62-41(60)24-11-9-8-10-12-24/h8-13,26-39,42-43,50-57H,14-23H2,1-7H3,(H,58,59)/t26-,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,42+,43-,46-,47+,48+,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BCXIIRGZVLQKIH-SUZGMMLNSA-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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