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Showing structure for CHEM028052: 3-Hydroxymugineic acid
13751493 -OEChem-09042105463D 43 43 0 1 0 0 0 0 0999 V2000 5.0747 2.3528 -0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -2.9316 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -0.7559 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 0.9336 2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -3.6394 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -2.6358 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 2.2039 -1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 0.7373 1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 0.4004 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 0.6541 -0.6933 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6224 -0.2199 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 0.5989 0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7007 2.0297 -0.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8056 1.6925 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 -0.5546 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -1.6586 -0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2364 -1.4693 -0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1297 0.3077 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 0.1727 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -2.6108 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 1.4811 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 1.9590 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8389 0.9521 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -0.0939 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.7975 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 1.3372 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 2.4982 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -0.9273 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.3305 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -1.7161 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -1.4955 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 3.2226 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 0.5249 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 0.3128 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -0.6088 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.0597 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 2.2622 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 1.3570 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 -0.9360 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 2.9022 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -4.3771 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 2.6195 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 0.0915 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 20 2 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13751493 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 117 25 180 86 94 38 182 134 163 195 183 141 122 36 172 202 98 159 81 7 12 131 196 143 111 178 140 17 158 129 55 52 179 191 22 3 32 64 76 184 41 166 113 121 203 74 57 34 21 144 63 192 100 152 188 125 90 75 71 161 110 190 99 15 95 70 132 157 62 88 18 87 138 33 82 123 23 194 97 108 54 186 126 207 177 102 205 27 120 40 31 72 112 26 11 118 189 69 45 60 201 115 171 204 84 53 77 175 67 119 93 199 6 56 164 154 168 146 30 5 106 46 169 170 147 114 133 174 47 91 43 96 104 4 68 44 85 92 153 9 58 187 24 185 101 59 198 145 10 49 78 80 162 51 35 124 209 13 200 20 136 48 176 181 193 79 37 150 167 130 156 2 8 14 107 160 127 105 109 66 128 42 165 16 39 19 116 28 206 103 89 65 83 148 197 50 61 142 135 151 155 173 73 139 208 149 29 137 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.66 10 -0.69 11 -0.9 12 0.26 13 0.26 14 0.21 15 0.27 16 0.28 17 0.33 18 0.67 19 0.27 2 -0.68 20 0.66 22 0.34 23 0.66 3 -0.65 32 0.4 33 0.36 36 0.4 39 0.5 4 -0.57 41 0.5 42 0.4 43 0.5 5 -0.65 6 -0.57 7 -0.68 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 1 donor 1 10 cation 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 3 4 18 anion 3 5 6 20 anion 3 8 9 23 anion 4 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00D1D4C500000001 > <PUBCHEM_MMFF94_ENERGY> 30.8934 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.618 > <PUBCHEM_SHAPE_FINGERPRINT> 11140007 195 14273735105773624007 11595378 159 18041564762256816451 12633257 1 18114727279660226498 12788726 201 18048027768434617187 12892183 10 17022902341462924365 13583140 156 16733259149073055325 13965767 371 18113615686110430556 14251764 30 16010424635975291018 14251764 38 18336549300798626313 14957384 54 18260546757787633852 18186145 218 18199759050602127031 21524375 3 18341609287453092367 23419403 2 17337569182694378734 23559900 14 18048037363986901847 23622692 88 18114174216758424314 474 4 18339360773352451781 49207404 50 18262533502442557257 6333272 397 18335708217284355245 633830 44 18057898948201259165 6913067 236 18262225665305003629 7808743 9 18267307706305551420 960060 61 10807924960329492153 > <PUBCHEM_SHAPE_MULTIPOLES> 410.54 9.94 3.39 1.7 7.77 2.76 0.8 -8.53 1.37 0.09 -0.87 -1.29 -0.06 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 819.54 > <PUBCHEM_SHAPE_VOLUME> 240.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028052: 3-Hydroxymugineic acid
