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Showing structure for FDB016389 (Isoquercitrin)
5280804 -OEChem-09042108213D 53 56 0 1 0 0 0 0 0999 V2000 0.8579 2.1018 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.2617 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 2.7571 -0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 3.9702 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 0.1266 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 3.4003 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -1.7256 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 1.9212 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 2.4345 -1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 -0.9553 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -3.2112 2.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -5.1300 0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.1890 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9090 3.3346 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8568 1.3252 -1.1437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6023 2.8147 0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5402 0.9397 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7219 3.9531 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.1160 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -1.3019 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 0.8283 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 0.3782 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -0.8811 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.3029 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 1.1961 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -1.3318 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -2.2883 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -3.2656 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 0.7433 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 -0.5181 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -3.2360 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -4.2131 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -4.1984 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.5808 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 4.0805 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 1.8499 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 2.1391 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 0.2732 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 4.6338 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 4.5280 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 3.2892 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 4.8248 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -0.4143 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 2.8881 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -2.3154 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.5485 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -3.2898 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 1.3736 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -4.9573 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 2.6460 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 -1.8463 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -3.9356 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -5.7123 -0.4935 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280804 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 117 87 93 119 78 99 111 80 124 94 65 6 113 52 121 85 24 102 35 112 77 91 105 98 122 123 92 120 63 106 4 7 97 101 30 103 81 51 9 27 95 17 10 13 86 82 108 28 2 73 118 79 76 116 72 89 62 49 16 96 110 29 8 3 75 12 39 36 11 26 59 70 25 66 58 109 74 50 34 68 84 100 5 90 22 44 46 41 57 64 61 83 53 45 14 33 42 23 71 55 47 67 54 40 69 60 88 38 43 15 32 48 37 56 21 115 31 107 114 20 104 19 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.05 21 0.47 22 0.09 23 0.08 24 0.03 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 -0.15 33 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 donor 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 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 13 14 15 16 17 rings 6 22 23 25 26 29 30 rings 6 24 27 28 31 32 33 rings 6 7 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 162 > <PUBCHEM_CONFORMER_ID> 0050942400000001 > <PUBCHEM_MMFF94_ENERGY> 104.7456 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.61 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17475776028214349178 10165383 225 18264779928862343533 10290309 65 18337381747144688700 11578080 2 16516517786077405231 12156800 1 11346261293832941882 12422481 6 18042664179278923112 12633257 1 17908405206666431232 12788726 201 17040620705098643267 131258 43 17984150253804112398 13140716 1 18266458900181541511 14028597 1 18059869349872801040 140371 6 17619910561197517375 14114211 68 18117023102413994452 14856354 85 16589418912087970768 14955137 171 18268423547546783718 15230672 131 18264209300710163932 15420108 30 18269833280167033031 15475509 84 18052270496771247097 15927050 60 18267589181583274198 20028762 73 17834124413350409407 20600515 1 17394426032209002050 21033648 29 18053947534954573273 21120745 212 17621048564718085782 21304303 172 17549821088535981031 21344244 78 18200303300431771043 21927370 108 17760663468312027378 22182313 1 17822289064298909543 23558518 356 17404013116277916980 23559900 14 18118678821324012303 3298306 158 18410292535981493790 3411729 13 18333735718993715563 3418910 222 17975135337100035042 5104073 3 18262253119067938057 5265222 85 18117012176845563628 5385378 56 18410866472904408969 6004065 56 17980173337536390335 6442390 28 18193559097432261749 81228 2 17184461564896619207 9777508 108 17764590215202498114 > <PUBCHEM_SHAPE_MULTIPOLES> 608.69 9.29 6.68 1.53 12.24 3.26 0.33 -2.17 1.14 -10.1 2.2 -0.68 -0.32 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1340.62 > <PUBCHEM_SHAPE_VOLUME> 323.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016389 (Isoquercitrin)