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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB093628 (3'-Methylcatechin 4'-glucuronide)
71579295 -OEChem-12282203413D 58 61 0 1 0 0 0 0 0999 V2000 -3.6973 0.3111 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -1.7789 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4452 -1.3605 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -0.8334 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 -2.8728 -0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 1.4675 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 2.4967 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 3.4116 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -1.3017 2.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 2.5845 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 2.4551 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 -2.1962 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 -0.7910 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0557 -1.6686 -0.1767 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1033 0.6210 0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7359 -0.9581 -0.4780 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7228 1.1846 -0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5922 0.1811 -0.7952 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8166 1.5251 -0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2420 2.0027 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.3439 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 0.8833 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 2.4419 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -1.3071 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 -0.4511 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -0.5880 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.5814 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.0695 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -1.0631 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 1.1680 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -1.4831 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 0.1360 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 -1.1890 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -1.0329 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -0.7582 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1018 -1.9618 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2883 0.6060 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -0.8263 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 1.4004 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7531 0.3042 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 1.4345 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 2.8272 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 2.4082 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3388 -1.4225 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -2.6337 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 2.3210 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -0.4012 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -0.3998 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -1.2595 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -2.5164 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 3.3351 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 0.3572 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 4.2458 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 2.4555 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -1.2703 4.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 0.0288 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -1.6831 3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5213 -3.0471 0.2356 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 24 1 0 0 0 0 3 13 1 0 0 0 0 3 44 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 19 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 9 28 1 0 0 0 0 9 34 1 0 0 0 0 10 23 2 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 12 33 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 30 2 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71579295 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 168 118 87 59 47 125 7 207 120 205 178 70 72 147 82 112 211 65 42 119 100 77 202 79 93 55 117 83 105 96 175 121 2 150 181 63 198 170 213 90 201 20 203 97 104 86 174 94 149 102 67 30 109 38 69 164 71 197 195 191 95 209 98 40 160 39 52 24 129 184 51 23 137 145 138 115 85 165 4 183 28 169 18 14 99 187 173 127 153 146 124 185 9 204 133 179 106 101 91 172 49 81 33 144 29 10 154 116 73 214 34 27 152 189 199 113 92 11 89 19 194 107 80 21 50 111 130 12 8 162 180 36 193 61 41 192 53 22 35 57 210 44 186 128 45 74 123 6 188 68 110 13 171 157 200 60 15 25 142 156 78 58 32 166 161 143 56 5 132 43 190 159 155 208 16 48 84 3 139 176 88 17 64 75 182 212 26 108 140 126 31 114 148 134 206 62 167 46 163 66 135 151 54 37 215 177 122 141 136 131 196 158 76 103 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.34 18 0.42 19 0.28 2 -0.36 20 0.14 21 -0.14 22 -0.14 23 0.66 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.36 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.5 54 0.45 58 0.45 6 -0.68 7 -0.68 8 -0.65 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 10 23 anion 6 1 13 14 15 16 17 rings 6 21 24 26 27 28 29 rings 6 22 25 30 31 32 33 rings 6 4 18 19 20 22 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0444369F00000001 > <PUBCHEM_MMFF94_ENERGY> 113.6427 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.751 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18411981321644647205 10580692 12 18411136948443747502 10670039 82 18412537696641019401 10674148 151 17894910712233769802 11524674 6 14345794963739541001 11719270 70 17847063281581378046 11991303 11 16702016547396529606 12107698 1 18340768242926024917 12166972 35 18271807973001409672 12236239 1 18131633422183885014 13726171 33 18199475377230681897 13782708 43 16915933166480028607 13811026 1 18342175535798959404 13911987 19 16343707634039579943 13914758 101 18411983542400818794 14251764 18 18334295387844986414 14294032 229 16413541976473440722 14347424 109 18410849963741238872 14849402 71 18263085568733365644 15183329 4 18412827975767716138 15297060 5 18060139783306368361 15419008 145 18337100160873036848 15419008 47 17132110242922370264 19611394 137 18116726299616954299 20511986 3 17988916791560698354 21130935 74 18409164437853898338 21133410 90 17060614525249663472 21315763 28 18411980269324710766 21639891 77 17130423708519625879 21792961 116 17275109405384882334 22122407 14 18265626553380330536 23522609 53 17969526878082474644 23536379 177 18412262856782366526 23559900 14 18189049974687964674 23569943 247 17241872204291770602 249057 25 18262246606842950133 2838139 119 18343017791971443653 3633792 109 17703518692584375870 4073 2 17968943123281084106 4098825 35 18413387652755766746 4144715 1 18411147930321929294 4197921 191 18336551602949063500 42626532 9 17834955648362304571 4339292 15 16916491684559931599 59755656 520 17603864529162802499 6299153 45 18337674114046938544 77296 10 18343587321687823854 9831232 110 18059022671077141974 99344 41 18341329998804951286 > <PUBCHEM_SHAPE_MULTIPOLES> 629.27 22.19 2.82 1.4 10.03 1.63 1.15 1.65 -1.72 -1.97 0.14 -0.58 -0.57 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1369.498 > <PUBCHEM_SHAPE_VOLUME> 338.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093628 (3'-Methylcatechin 4'-glucuronide)