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Showing structure for CHEM030695: (E)-Resveratrol 3-glucoside 4'-sulfate
131752138 -OEChem-09042108083D 54 56 0 1 0 0 0 0 0999 V2000 -2.2134 3.1578 1.3146 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -2.4565 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 -1.6058 -1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -1.7585 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 -2.1186 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -3.2647 1.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -2.6607 -3.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -0.5494 2.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 3.5791 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 3.4937 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 1.7242 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 4.0667 2.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -2.1718 -0.5434 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9082 -1.4557 0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6812 -2.0220 -1.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6510 -1.8804 1.5653 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4219 -1.6966 0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6858 -2.8534 -2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -1.4863 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -0.9879 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -1.3391 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.3425 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -0.6935 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -0.1953 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 0.1795 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.1147 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 1.7592 -1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 1.6334 -2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 2.4962 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 2.2447 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 3.1076 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 2.9819 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -3.2289 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -0.3771 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.9738 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -1.3296 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -0.6259 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 -2.5552 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -3.9202 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -0.6687 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -1.2958 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -3.7933 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -3.2008 -4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -1.1208 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -1.7270 3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 0.3091 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -0.2131 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 1.4185 -3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 -0.0801 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.0596 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 2.6210 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 2.1411 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 3.6903 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 3.2905 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 32 1 0 0 0 0 10 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752138 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 85 56 27 97 66 39 99 119 142 124 50 71 117 46 140 19 133 107 143 121 32 42 123 128 67 125 131 10 78 101 7 100 122 49 47 74 86 139 87 112 54 41 58 38 152 147 137 45 111 57 89 36 136 118 109 20 135 149 51 62 127 17 26 68 18 8 5 44 83 11 120 154 55 146 12 90 82 98 93 103 14 92 94 6 34 105 150 22 69 145 30 104 138 79 52 2 129 61 25 115 84 31 60 33 70 23 102 134 4 29 153 108 63 72 81 126 77 132 24 65 88 48 53 151 80 3 35 64 106 114 110 96 148 40 21 43 141 116 91 59 16 113 73 76 13 9 130 37 15 144 75 95 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 1.67 10 -0.68 11 -0.65 12 -0.65 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.08 2 -0.56 20 -0.15 21 -0.15 22 0.03 23 0.08 24 -0.15 25 -0.18 26 -0.18 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.68 7 -0.68 8 -0.53 9 -0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 donor 4 1 10 11 12 anion 6 19 20 21 22 23 24 rings 6 2 13 14 15 16 17 rings 6 27 28 29 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 07DA60CA00000001 > <PUBCHEM_MMFF94_ENERGY> 101.7062 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.481 > <PUBCHEM_SHAPE_FINGERPRINT> 10721379 63 17118577703475553143 12156800 1 18269294390361414932 12788726 201 18268727149762343909 1361 2 16959826439132899621 14114207 22 16685924262864278448 14251757 17 16589681626314580006 15297060 5 17841179691069380521 20600515 1 17537955459496124520 20764821 26 15388116971380691553 21315764 21 17387118974415129757 21315764 371 17913193270472901833 238 59 16111497718419155597 35225 105 18200016336038501508 469060 322 17532641343721377272 46939830 39 15259967568044511869 6287921 2 17334505900065170897 6438718 38 18339921520024761758 > <PUBCHEM_SHAPE_MULTIPOLES> 597.83 6.91 5.27 3.12 2.99 4.24 -0.93 -2.58 2.98 -4.98 1 0.52 -0.62 -3.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1265.384 > <PUBCHEM_SHAPE_VOLUME> 334.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030695: (E)-Resveratrol 3-glucoside 4'-sulfate
