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 FDB001632 (Gallocatechin 3'-gallate)
44257114 -OEChem-10012102093D 51 54 0 1 0 0 0 0 0999 V2000 3.0982 0.2468 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 1.3231 -2.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -1.9947 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 0.7007 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -2.7508 2.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 5.0294 0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.4295 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 1.0465 -1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 -2.2538 2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7623 -1.7234 -2.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2485 -2.8166 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 0.4041 -1.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7275 1.1290 -0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0390 -0.1812 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -0.8555 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 1.7443 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -0.5980 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -1.7366 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 0.9355 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 -1.2428 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 3.1191 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -2.3705 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -2.1266 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 1.5016 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 3.6852 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 2.8764 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 0.5358 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -0.3469 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -0.6275 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -0.8955 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 -1.7248 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 -1.4567 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1701 -2.0052 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 -0.4057 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 1.9313 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.6113 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -0.8847 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -0.1387 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.0479 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 3.7512 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.8329 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 -3.0578 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 -2.6244 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -2.4657 3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 5.4258 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 4.3886 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 -0.2030 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -0.6945 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 -1.9522 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -1.2596 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 -3.1017 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 44 1 0 0 0 0 6 25 1 0 0 0 0 6 45 1 0 0 0 0 7 26 1 0 0 0 0 7 46 1 0 0 0 0 8 27 2 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 33 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257114 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 62 167 137 9 124 210 154 64 71 34 24 88 152 63 166 33 186 73 116 102 139 191 112 184 140 193 138 132 13 180 61 146 94 199 144 214 30 169 115 153 179 45 159 21 14 171 205 178 93 92 41 123 8 130 103 77 35 76 151 143 52 122 204 110 149 126 173 141 164 26 105 182 145 101 114 7 190 174 84 2 15 133 78 200 189 85 59 80 83 117 54 156 82 3 65 212 89 120 48 49 196 177 175 192 208 95 40 79 68 57 202 36 75 168 66 98 194 129 44 97 125 134 29 109 128 87 136 28 165 4 198 91 43 16 74 100 67 163 113 121 188 172 170 203 142 39 11 22 187 181 55 195 17 158 108 209 197 206 150 160 81 6 23 147 118 207 38 58 69 5 10 90 53 162 25 215 201 155 176 213 107 51 20 104 148 50 96 119 127 18 72 183 161 19 70 135 185 111 27 157 99 31 42 37 106 60 46 32 12 47 211 131 86 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.36 10 -0.53 11 -0.53 12 0.28 13 0.42 14 0.14 15 -0.14 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.08 27 0.63 28 0.09 29 -0.15 3 -0.53 30 -0.15 31 0.08 32 0.08 33 0.08 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.4 42 0.15 43 0.45 44 0.45 45 0.45 46 0.45 47 0.15 48 0.15 49 0.45 5 -0.53 50 0.45 51 0.45 6 -0.53 7 -0.53 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 donor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 17 rings 6 15 17 18 20 22 23 rings 6 16 19 21 24 25 26 rings 6 28 29 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 998 > <PUBCHEM_CONFORMER_ID> 02A34F5A00000001 > <PUBCHEM_MMFF94_ENERGY> 103.5684 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.172 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13039185939900112027 10622 236 17751071423777055426 11475781 23 12468648218629334526 11497681 19 18189334568855950122 11809386 21 18263078829654754225 11991303 11 18045509621363362037 1200032 147 9583523156907794980 12107183 9 18129681754975073137 12166972 35 18113901563227646164 12218070 45 16485825065064139518 12422481 6 17203614756920707261 12633046 712 17751947897884966889 12760667 363 18411136935743266995 12975358 362 10735337462276454699 13540713 5 18269015161759069560 1361 87 18041570242651098963 13782708 43 18189611817268103111 13947930 73 18338236076026948967 14068700 675 18261669282040085828 14951699 99 12967132747823724691 15183329 4 16805038510592065767 15324884 4 16843322269264963396 15530120 55 16082229552334122751 17134984 74 17749113331054444490 17686467 74 18411411792761073824 1813 80 17988371454793806997 19319366 153 18048885392200157412 1979834 28 16845305959353562255 19841028 212 18128814339022071791 21315764 119 17167852055123014231 21344244 78 17060065899528476161 21585481 104 15936682671569960343 21703447 108 18411978083714254864 23559900 14 17749663112795917653 23569914 152 13625469574820452130 2748736 6 8646772170703644399 3004659 81 18187085065657044286 32027 91 18339073917293733971 34797466 226 16879628409485540885 3504750 166 17393874061035963234 3862424 121 17169568504659972155 397830 11 13542467587809962631 4017518 198 15664469684701317874 42767 28 16225765229077572331 437795 139 17967808319590012388 439807 62 17967536779041975731 463206 1 18336826484850320331 4756326 101 15553610566285594441 5104073 3 18131072631929419561 59682541 52 15502367894901661514 613672 6 18201148867316678076 6201320 77 17533528770740018227 6697151 62 18199167621164145141 7808743 9 9078821987914982456 7970288 3 18342459239832515863 > <PUBCHEM_SHAPE_MULTIPOLES> 614.56 18.61 4.41 2.09 7.75 4.79 0.41 -26.17 0.22 0.58 -2.02 -1.14 -1.09 -1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1367.669 > <PUBCHEM_SHAPE_VOLUME> 323.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB001632 (Gallocatechin 3'-gallate)
