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Showing structure for CHEM023958: Delphinidin 3-glucoside 5-(6''-malonylglucoside)
11972329 -OEChem-03242318113D 83 87 0 1 0 0 0 0 0999 V2000 -3.6823 -0.5519 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 1.0053 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -2.2336 1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.5826 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 1.7604 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 1.0500 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 -1.7323 2.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 4.0064 3.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 4.6672 0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 1.5023 3.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 1.9423 -1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 2.2409 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -3.0914 -0.7709 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.7834 -5.4597 -2.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.8535 -3.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -0.9382 -2.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2865 -2.3856 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 -1.5058 -0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 5.2929 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 4.8005 -3.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 1.0659 0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0962 0.1905 1.1141 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6625 0.2149 -0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0660 -0.7556 1.7313 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5150 3.1647 2.0824 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7188 3.3667 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4031 1.7089 2.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7334 2.3167 0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2646 -1.4850 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5195 0.7477 1.3527 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9273 1.0769 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 2.4250 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -2.9193 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -1.4842 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -2.6022 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.7181 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -2.1355 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -3.2989 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -3.8365 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.3015 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -4.5326 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -1.9708 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 2.7943 -2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 3.6331 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -2.2581 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -1.5278 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -1.3718 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -2.1022 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -1.6590 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 4.6129 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 1.8211 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9516 -0.3675 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 -0.4645 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 -0.2072 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 3.4957 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 3.3209 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 1.4820 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 2.4396 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -2.1628 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 0.8809 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 1.6599 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 0.4323 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 3.4003 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 1.6408 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0617 1.0998 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 1.5453 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -2.2293 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 3.7230 3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 4.7150 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 1.6916 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -1.1440 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -4.1068 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 2.2951 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -4.8208 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 4.2024 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 2.9483 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -2.6096 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -1.3018 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -5.8493 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -0.7853 -3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -2.6767 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -1.1913 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 5.9548 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 5 65 1 0 0 0 0 6 22 1 0 0 0 0 6 66 1 0 0 0 0 7 24 1 0 0 0 0 7 67 1 0 0 0 0 8 25 1 0 0 0 0 8 68 1 0 0 0 0 9 26 1 0 0 0 0 9 69 1 0 0 0 0 10 27 1 0 0 0 0 10 70 1 0 0 0 0 11 31 1 0 0 0 0 11 43 1 0 0 0 0 12 32 1 0 0 0 0 12 73 1 0 0 0 0 13 37 1 0 0 0 0 13 38 2 0 0 0 0 14 41 1 0 0 0 0 14 79 1 0 0 0 0 15 43 2 0 0 0 0 16 47 1 0 0 0 0 16 80 1 0 0 0 0 17 48 1 0 0 0 0 17 81 1 0 0 0 0 18 49 1 0 0 0 0 18 82 1 0 0 0 0 19 50 1 0 0 0 0 19 83 1 0 0 0 0 20 50 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 31 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 39 2 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 71 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 42 45 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 44 50 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 45 48 1 0 0 0 0 45 77 1 0 0 0 0 46 47 2 0 0 0 0 46 78 1 0 0 0 0 47 49 1 0 0 0 0 48 49 2 0 0 0 0 M CHG 1 13 1 M END > <PUBCHEM_COMPOUND_CID> 11972329 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 43 23 13 46 45 49 38 28 15 11 44 39 18 42 52 26 54 22 29 14 36 41 32 50 37 17 8 53 47 24 34 48 2 3 35 55 25 20 40 12 9 21 16 27 19 51 31 6 7 10 4 33 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 67 1 -0.56 10 -0.68 11 -0.43 12 -0.68 13 -0.86 14 -0.53 15 -0.57 16 -0.53 17 -0.53 18 -0.53 19 -0.65 2 -0.56 20 -0.57 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.36 30 0.56 31 0.28 32 0.28 33 0.08 34 0.08 35 0.01 36 -0.15 37 0.88 38 0.92 39 -0.15 4 -0.36 40 -0.14 41 0.08 42 0.03 43 0.66 44 0.12 45 -0.15 46 -0.15 47 0.08 48 0.08 49 0.08 5 -0.68 50 0.66 6 -0.68 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.15 72 0.15 73 0.4 74 0.15 77 0.15 78 0.15 79 0.45 8 -0.68 80 0.45 81 0.45 82 0.45 83 0.5 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 32 1 1 acceptor 1 10 acceptor 1 10 donor 1 12 acceptor 1 12 donor 1 14 donor 1 15 acceptor 1 16 donor 1 17 donor 1 18 donor 1 19 acceptor 1 2 acceptor 1 20 acceptor 1 3 acceptor 1 4 acceptor 1 44 anion 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 19 20 50 anion 6 1 21 22 23 24 29 rings 6 13 34 35 36 37 38 rings 6 2 25 26 27 28 30 rings 6 33 35 38 39 40 41 rings 6 42 45 46 47 48 49 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 50 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 71 > <PUBCHEM_CONFORMER_ID> 00B6AEE900000001 > <PUBCHEM_MMFF94_ENERGY> 141.8701 > <PUBCHEM_FEATURE_SELFOVERLAP> 162.926 > <PUBCHEM_SHAPE_FINGERPRINT> 10581848 127 17688904962890779973 10653451 467 18198600204386428360 10675989 125 16245449437625550277 11513181 2 17979361089736277501 12786520 15 17846497041060723213 140371 6 16826420421234002547 15975801 100 17096358433272437932 17977149 70 18335420205373156148 20764821 26 18337094744206945063 23576562 1 18341332309196812927 25223398 141 18042960983015310884 4066623 53 18194942227478877638 42626532 9 17460055060811042355 46939830 39 18337406983950221264 > <PUBCHEM_SHAPE_MULTIPOLES> 911.59 13.88 7.68 2.87 0 3.47 -0.11 -4.41 -1.31 0.32 3.82 0.85 2.33 2.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1969.917 > <PUBCHEM_SHAPE_VOLUME> 489.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023958: Delphinidin 3-glucoside 5-(6''-malonylglucoside)
