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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM028010: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
5469426 -OEChem-09042105443D 44 45 0 0 0 0 0 0 0999 V2000 -6.6448 -2.3857 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7007 -0.5472 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 0.9999 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9198 -1.6558 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 2.1945 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 1.7337 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.7527 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 0.0934 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.0126 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 -0.6067 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 -1.0496 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 1.6814 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 1.2213 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -0.1270 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.0389 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1293 1.2385 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.4635 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.5689 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 0.7408 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 0.7771 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -1.3376 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 0.0674 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 0.2265 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7036 -1.1062 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 -1.8881 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -3.0821 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -0.4055 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -0.6655 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -1.3533 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 2.7483 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 2.2636 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 1.9621 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -0.5715 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 1.4740 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 1.8172 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -1.9891 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -0.8148 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -2.9291 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7209 -1.5159 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 -2.6547 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6076 -3.0501 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 -4.1259 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4910 0.4584 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7962 -2.5848 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 23 1 0 0 0 0 3 43 1 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 5 15 2 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 18 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5469426 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 105 49 136 63 69 102 39 140 11 53 30 114 31 193 93 130 57 87 62 86 40 43 150 171 195 196 20 19 198 75 47 141 107 148 83 88 191 58 149 104 2 127 18 147 28 146 89 160 122 137 120 3 51 184 118 165 181 145 110 151 157 121 166 144 82 111 202 50 153 46 108 205 180 37 91 84 167 103 203 189 76 35 123 197 152 45 72 115 81 161 207 90 182 77 168 15 42 133 64 129 48 204 96 164 125 117 162 10 95 177 183 61 101 24 188 174 163 100 4 98 113 60 116 170 119 59 154 142 169 12 33 206 124 143 73 201 36 29 109 97 14 186 131 27 106 80 71 172 200 112 7 155 16 38 134 68 70 99 173 159 187 175 22 5 176 199 179 185 178 156 94 26 52 194 190 56 192 158 139 85 132 126 21 128 78 79 65 138 41 135 34 92 23 25 74 8 44 17 13 67 55 54 6 66 32 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.18 14 0.08 15 0.49 16 -0.15 17 -0.14 18 -0.18 19 0.49 2 -0.53 20 -0.15 21 -0.15 22 -0.14 23 0.08 24 0.08 25 -0.15 26 0.28 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 43 0.45 44 0.45 5 -0.57 6 -0.57 7 0.03 8 0.12 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 anion 6 7 10 11 12 14 16 rings 6 9 20 21 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 254 > <PUBCHEM_CONFORMER_ID> 005374F200000001 > <PUBCHEM_MMFF94_ENERGY> 78.7338 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.677 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18342738511712016844 11315181 36 18342458136985737217 11524674 6 16845286155470558503 12082328 90 18341892970201443685 1361 4 18334292020565058026 13673619 4 18413105052419055296 13685833 64 18272088288484259904 13885169 127 18412825751006805465 13914758 101 10447930576976754206 13968360 50 13912315764300933344 14118638 360 15647326391131723444 14123256 10 16298104276459059928 14142895 15 18261959660969577588 14178184 131 18058728143125372479 14251764 18 17132114628558673696 14251764 46 15719393919492317049 14344974 204 18127692841193379863 14556957 393 15140967201680526191 14729087 3 9727636102973739971 14933364 13 18342173358540878720 15183329 4 16805322193118364282 15352257 5 18411136922320717055 15419008 91 18266155327656901124 15510794 2 18343018886945004215 15716309 27 18202843262269747605 18335252 98 18412262827260550564 18608769 82 18410571786175928327 19301679 30 16844739608455961268 19841028 212 18266177237186931138 20281389 69 10519989266273546727 20554085 129 11530763751922131564 21049683 271 18341894121881063176 21150785 3 16805322193176301894 21267235 1 18411699876474140621 21360443 120 16950561065304633963 21781051 124 18130518491602444014 23081809 10 15936679368191495712 232437 2 18342458131714622366 23424782 7 18409165532990820344 23559900 14 18192144010038093737 246663 6 18412546496211240452 249057 3 16226055508853037028 3178227 256 17418092131228456182 444735 82 9655279455117706986 4625314 4 18334010592811609277 5385378 56 13182749125857404484 58083652 198 16271918333523245785 5937810 71 11963656800152695503 59521270 166 18040991805968404149 5969126 39 16515676732970413549 636775 8 18342183233261348054 6691757 9 15123505943840725605 67123 10 18410292523819518524 999808 66 18413109476693929407 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 32.3 2.21 0.78 15.83 1.32 -0.07 12.77 0.47 -2.83 -0.2 0 0.03 1.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1063.235 > <PUBCHEM_SHAPE_VOLUME> 277.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028010: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
