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Showing structure for FDB093589 (1-Methylpyrogallol 2-sulfate)
122397220 -OEChem-12282203333D 22 22 0 0 0 0 0 0 0999 V2000 2.2380 -0.1934 0.2592 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.0273 -0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -2.0443 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 2.6470 -0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 -0.3440 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 1.0102 1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -1.4716 0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 0.2957 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -0.7502 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.6161 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -0.4757 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 1.8906 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.8447 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -3.0526 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -1.2357 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 2.9145 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 1.0595 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -4.0189 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -2.9753 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -3.0564 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 3.4865 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -0.4846 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 122397220 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 4 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.67 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.28 15 0.15 16 0.15 17 0.15 2 -0.27 21 0.45 22 0.5 3 -0.36 4 -0.53 5 -0.68 6 -0.65 7 -0.65 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 5 6 7 anion 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 3 > <PUBCHEM_CONFORMER_ID> 074BA22400000001 > <PUBCHEM_MMFF94_ENERGY> 42.7439 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.581 > <PUBCHEM_SHAPE_FINGERPRINT> 12382932 28 18339916138256497912 12524768 44 18343580750303270238 14993402 34 18408884023274517877 15001771 113 18120655987684926871 15076042 46 18046623413049475954 15775835 57 18265620887742824408 16945 1 18337105765124518589 193761 8 18050572038741639221 20510252 161 18200880560789084305 20871998 184 18200880676790105031 2334 1 17689718983862526119 23388829 49 17478877746279346789 23402539 116 18272078392921775871 23419403 2 16473950361059051773 23552423 10 17830177157646759693 23559900 14 18200319819524792230 2748010 2 18194132819633004039 369184 2 18340759352064095289 54338 74 18338502136438834247 6338986 31 17767675423498119975 81228 2 18340193198070404387 > <PUBCHEM_SHAPE_MULTIPOLES> 256.75 4.17 2.78 0.83 2.61 1 -0.07 0.21 -0.55 -1.55 0.15 0.3 -0.03 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 523.311 > <PUBCHEM_SHAPE_VOLUME> 150 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093589 (1-Methylpyrogallol 2-sulfate)