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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB007234 (Zonarene)
6428488 -OEChem-10012102563D 39 40 0 1 0 0 0 0 0999 V2000 -0.7118 1.1782 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2820 2.3526 -0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 -0.1936 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 1.9660 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 1.4237 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -0.3954 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 0.7088 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 0.3248 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -1.6941 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 2.7951 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -1.2564 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -1.0518 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -2.5447 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -1.4240 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -2.1893 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 1.1397 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 3.2205 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 2.7913 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 1.7893 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 2.3957 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 1.4488 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 1.0151 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 0.3534 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 0.4675 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 0.4165 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -2.2526 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.9578 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 3.5345 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 3.2705 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -2.2766 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -2.0507 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -2.7679 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -3.5015 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.7623 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -1.0226 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -2.3683 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -2.0909 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 -3.1622 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -2.1929 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6428488 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 0.14 11 -0.15 12 -0.28 15 0.14 3 -0.14 30 0.15 6 -0.28 7 0.14 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 9 13 14 hydrophobe 6 1 2 3 4 6 7 rings 6 1 3 5 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0062174800000001 > <PUBCHEM_MMFF94_ENERGY> 24.3492 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.242 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17976539742878155406 10967382 1 18049445039048829711 10980938 120 18266465497493764815 12202030 40 16298967436226181971 12382932 28 18340478963719249066 12423570 1 8862125790990205693 12553582 1 18263932033577608499 13140716 1 18338235955608803219 1420 336 18192437372365480163 15001771 113 18338809904989228540 15076042 46 18055074250820350900 15375462 189 18336561498357943529 15442244 35 18409732833513912971 15490181 7 17691965281532974381 16945 1 18336835311018169205 17990270 104 18409733971174240519 193761 8 18409169917635659813 19591789 44 17472709503370317478 20510252 161 17766268782811010920 20559304 39 18339363079639256179 20645477 70 18192991737244298975 20871998 22 18339365167004307838 21501502 16 18336269028417825125 21524375 3 17762343912994496124 21650355 55 18119228594038000090 2255824 54 18048887586738079869 22802520 49 17335900089140695342 23184049 29 18408603639035124215 2334 1 18409732867478252791 23388829 49 18268414901465945422 23402539 116 17907274582025985319 23419403 2 17758348111545389196 23463225 33 18335700554724978534 23552423 10 18261961867822644453 23557571 272 18198059167166461006 257057 1 18336251371395957594 2748010 2 18338231566104597863 305870 269 18051119599437102256 33824 294 17833550472395894059 43471831 8 18047468121368600968 53812654 25 18341885256112788068 5493415 88 18335693957776648235 58554843 112 18120933073268195779 58807428 26 17548118387327203240 5902787 121 18260260832866238594 7364860 26 18341333417229146890 81228 2 17977668615008030786 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.63 3.3 0.94 1.94 0.63 -0.09 -3.12 -0.47 -0.79 -0.13 -0.51 0.14 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.667 > <PUBCHEM_SHAPE_VOLUME> 177.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007234 (Zonarene)