Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB093722 (Hydroxytyrosol 3'-glucuronide)
101422215 -OEChem-12282204243D 41 42 0 1 0 0 0 0 0999 V2000 -0.9641 -0.1278 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 1.7657 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 1.6029 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 2.6487 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 -1.2800 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -3.0209 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.9566 -2.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.8784 -2.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -2.3482 2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 0.8393 1.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9905 1.7251 0.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3106 -0.3466 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9687 -1.0457 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7266 0.8923 0.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0226 -2.0293 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 1.1979 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 0.5584 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.2563 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -0.0223 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -0.7049 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 0.0362 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 0.6754 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -2.1946 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 0.4967 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 2.3203 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -0.0106 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.4391 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -1.5751 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 1.9406 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 2.1392 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -1.5930 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 0.5273 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -3.6771 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.2070 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -0.5870 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -0.4140 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.7133 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -2.6504 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -2.7221 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 1.8197 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -3.3027 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 15 2 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101422215 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 191 72 82 187 12 98 179 185 121 217 115 59 14 83 144 211 92 78 200 117 162 169 97 102 215 208 173 53 54 196 17 161 202 180 7 182 190 76 52 156 124 134 86 132 151 168 178 199 172 63 40 206 69 105 201 212 130 116 79 207 145 109 213 26 166 114 152 159 103 18 210 214 80 55 91 36 192 137 122 90 188 87 89 158 64 163 70 153 8 66 73 110 71 170 209 135 176 198 58 99 31 111 154 183 155 13 174 197 56 93 205 165 30 127 147 143 42 49 19 150 193 136 194 46 29 204 37 23 95 195 68 48 181 129 141 104 148 15 33 164 112 203 22 44 85 38 67 160 131 108 171 39 218 41 177 139 120 149 140 88 24 133 107 126 125 138 118 157 77 100 186 35 146 43 128 27 60 16 113 4 51 9 57 106 167 81 175 34 20 65 96 45 142 28 74 94 62 123 11 189 47 75 21 5 216 184 61 50 119 25 10 84 32 2 6 3 101 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.34 14 0.56 15 0.66 16 0.08 17 -0.15 18 0.08 19 -0.14 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 0.28 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.5 36 0.15 37 0.15 4 -0.68 40 0.45 41 0.4 5 -0.68 6 -0.65 7 -0.57 8 -0.53 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 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 7 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 6 7 15 anion 6 1 10 11 12 13 14 rings 6 16 17 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 5 > <PUBCHEM_CONFORMER_ID> 060B948700000001 > <PUBCHEM_MMFF94_ENERGY> 63.19 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.335 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18408882945174598419 10366900 7 15410906145284010944 10369192 42 15143254319236905742 114674 6 16247994394838157067 11578080 2 18118373298557022900 11725454 13 16056022529244221689 12236239 1 18261684726737246628 12403259 327 17630869544020839986 12553582 1 18201159965538524775 12633257 1 17346586500301336314 12670545 47 16271928237712697328 12788726 201 18269849747102618995 12824470 246 18264759038130580375 13083527 12 16123840668712569151 13294875 104 15759951334265382536 13583140 156 18041293161399473449 13726171 33 17769974407648842057 13911987 19 16445066186856233012 14787075 74 17908975845054306864 16752209 62 18272093798969446789 17349148 13 18201710748213470221 1813 80 17823140017347306574 19049666 15 16557087561802704988 20511986 3 18408599284207584476 20600515 1 17917988386557384969 20645477 70 16877661283998138392 212916 134 17702949106769306345 2255824 54 17749965482604244948 23184049 29 17986668375342582569 23557571 272 17274827981783852353 23559900 14 17775297040770646884 23598288 3 18410023130200663793 23598291 2 18188222991836306060 23728640 28 18201431467923226339 238 59 16444453771210717414 5283178 26 17119440308970509246 602551 16 17989211451680611406 621550 5 14274608109406113764 7064713 232 18128526064209493394 > <PUBCHEM_SHAPE_MULTIPOLES> 420.51 8.34 2.78 2.1 0.29 1.13 0.66 2.35 -2.39 -0.95 -0.05 1.05 0.18 -3.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 885.557 > <PUBCHEM_SHAPE_VOLUME> 233 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093722 (Hydroxytyrosol 3'-glucuronide)
