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Showing structure for FDB005456 (Anthocyanins)
145858 -OEChem-10211922493D 27 29 0 0 0 0 0 0 0999 V2000 -0.3402 0.7538 0.0986 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.2461 -0.7703 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -0.2638 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 0.5175 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -0.0301 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -1.8773 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -1.6658 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -0.9638 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 1.6048 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.0328 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 1.1901 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 0.1257 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 1.4081 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.8134 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 1.4095 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 0.4078 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -2.8738 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -2.4816 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -1.9559 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 2.6028 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -1.9837 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 1.9775 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -0.0256 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 2.2536 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -1.5900 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 2.3603 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 0.5793 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 145858 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.87 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.85 4 0.92 5 0.09 6 -0.18 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 4 6 7 rings 6 2 4 8 9 12 13 rings 6 5 10 11 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000239C200000001 > <PUBCHEM_MMFF94_ENERGY> 48.5778 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.253 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18341322340682914623 10616163 171 18340207495932604534 11132069 177 18342174449251192081 12107183 9 17687459070671003104 12236239 1 18259702306733951882 12251169 10 18335419062842718326 12390115 104 17987536826894996169 12403814 3 18113615677673242477 13167823 11 18407758136036507098 13380535 76 18413390916936465751 13675066 3 18272647952603187482 14144814 61 18409166614889906346 14897335 6 18411982455383715654 15042514 8 18268151044804474111 15196674 1 18410856559639796071 15342168 16 16879081938962958004 15442244 35 18337106749057066866 15536298 74 18271527490130352798 15669948 3 18272083958730159238 15775835 57 18408888433931682536 17802600 8 18411414020646462896 1813 80 17168989977012713238 18186145 218 17967527969826304246 18522853 276 18412824694122804960 19050596 39 18407476669723376200 200 152 18342449357702890319 20279233 1 16271929324428795454 20300324 65 18059571421313923229 20510252 161 18202006503729723097 20645477 56 18342738550414208216 20645477 70 18409729522047194206 21267235 1 18409456890286573282 21524375 3 18412544288740682959 21652331 79 18407760347812925589 23366157 5 18118130160204987094 23402539 116 18272925029570148133 23402655 69 18410013260613633516 23463225 33 18408602530827891414 23559900 14 18130793313637772454 3545911 37 18411421713328191132 42 15 18186801366077054850 4214541 1 18410011030955959456 474 4 17532095080296474756 474229 33 18412265060512117407 4990 188 17988934353233377662 5104073 3 18409166623253027504 573450 72 18410283709834386490 6430166 295 18411416194026216396 69090 78 18411979165312192350 7364860 26 18127131874933995862 77779 3 18408887343110105706 9709674 26 18413395345032170654 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 9.34 1.78 0.68 2.22 0.11 0 -2.13 -0.5 -0.45 0.09 0.13 0.01 -0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.968 > <PUBCHEM_SHAPE_VOLUME> 171.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005456 (Anthocyanins)