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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000223 (Ellagic acid arabinoside)
101757026 -OEChem-03242317453D 45 49 0 1 0 0 0 0 0999 V2000 -3.7984 -1.3845 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.5514 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 1.1773 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 0.4688 2.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9204 -1.1317 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 2.5621 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 -2.3822 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 2.8098 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 -2.6299 0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -3.3561 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 3.5362 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -0.3715 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 0.5884 -0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7569 0.8297 1.0527 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0298 -0.9133 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4890 -0.0030 0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7000 -1.6111 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 0.1463 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 0.4314 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 0.0336 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -0.9865 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 1.4063 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 1.5675 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -0.8455 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 1.1664 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -1.2264 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -2.3365 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.5165 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -1.3876 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 1.0255 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -0.2515 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 1.0515 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 1.8923 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 -1.3304 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 0.0342 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 -2.6921 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -1.2960 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -1.7292 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 2.1295 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 1.0192 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0297 -2.0927 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 1.9029 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 2.7136 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.5339 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 0.5161 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 29 1 0 0 0 0 9 44 1 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 31 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 24 38 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 26 29 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101757026 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 25 22 18 17 21 14 24 10 20 2 12 19 4 23 11 6 16 8 7 15 5 1 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 19 0.08 2 -0.36 21 0.09 22 0.08 23 0.08 24 -0.15 25 0.09 26 0.08 27 0.63 28 0.63 29 0.08 3 -0.68 30 -0.15 31 0.08 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.45 44 0.45 45 0.45 5 -0.68 6 -0.23 7 -0.23 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 donor 6 1 13 14 15 16 17 rings 6 18 19 21 22 23 24 rings 6 20 25 26 29 30 31 rings 6 6 18 20 22 25 28 rings 6 7 18 20 21 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 25 > <PUBCHEM_CONFORMER_ID> 0610B06200000003 > <PUBCHEM_MMFF94_ENERGY> 118.4425 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.539 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18194399988575454502 10622 236 17986369287291217127 10906281 52 18263103074708281762 10967382 1 18410291394511865710 1100329 8 18339642347493380666 11578080 2 13336177254729343220 12107183 9 17910685259080477185 12166972 35 18131068251115213145 12236239 1 17917993871477956475 12516196 113 18343861112894143601 12596602 18 17274823558115302659 12838862 33 18338501016175407192 13140716 1 18265337381721323298 13402501 40 18334014981961899130 13782708 43 17676202446619647555 13862211 1 18410009910233362722 14784336 7 17987512783530877713 14790565 3 18339365265688062581 14849402 71 18271530909051376160 15183329 4 18410294722088172689 15196674 1 18410293652862881541 15788980 27 18113058238162666757 15927050 60 17909548694912308404 17492 89 17976536118760064858 17844677 252 18409733941616027677 17857418 61 18411700976322962793 18681886 176 18343575265762116642 19591789 44 18410293584544344492 20028762 73 18273213101527630470 20511986 3 18131058326025676465 20739085 24 18261967326436525005 21033648 29 17313372453244599133 21197605 99 18267871772855835879 21267235 1 18411142432736929462 21709351 56 18411414021015358175 21792961 116 18040715806763817414 22311459 1 18410012144275622718 23522609 53 18123221011016941508 23559900 14 18408878542917736905 23569917 315 18343025527055219343 23569943 247 17699303070610005502 24771293 8 18272933830485950632 3004659 81 18186515518586480872 3178227 256 18335149678367829442 335352 9 18410576215257563806 34797466 226 15482394260733365209 350125 39 18409731759804231244 3633792 109 18411128127297976191 4015057 19 18337390539163867609 4073 2 18041001807591690003 5104073 3 18340212985184938083 5283173 99 18041832905834518365 59755656 215 18333731295314557382 > <PUBCHEM_SHAPE_MULTIPOLES> 567.53 15.74 3.06 0.9 10.61 0.31 -0.26 -2.6 -0.05 -3.02 0.22 1.62 0.09 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1285.004 > <PUBCHEM_SHAPE_VOLUME> 292.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000223 (Ellagic acid arabinoside)