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Showing structure for FDB012219 (Formononetin)
5280378 -OEChem-09032121083D 32 34 0 0 0 0 0 0 0999 V2000 -1.7449 1.8480 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -1.9666 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 -0.1500 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 0.3010 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 0.3664 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -0.5407 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.2306 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 -0.8186 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.7830 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 1.5773 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -1.5867 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 1.0685 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.1798 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.1531 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.0260 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -1.2986 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 0.0519 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 0.0250 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -0.0256 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -0.2238 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 2.5077 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -2.6245 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.2380 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 0.1904 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 2.0997 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -2.1174 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 0.0129 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -0.0298 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 -0.5362 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -0.3204 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -1.1151 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 0.6962 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280378 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.16 10 -0.07 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 4 -0.53 5 -0.01 6 0.09 7 0.03 8 0.47 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 1 5 6 8 9 10 rings 6 6 9 11 12 15 16 rings 6 7 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0050927A00000001 > <PUBCHEM_MMFF94_ENERGY> 69.8869 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17846203489632047242 10968037 39 18260268563801719628 11315181 36 18272938236399514880 11524674 6 16774077375408135742 11963148 33 18335977675297305411 12011746 2 18341608213932619461 12107183 9 17247500488075450992 12236239 1 17676205762745479656 12390115 104 18128825136247983881 12403259 415 18272922813235544288 12403814 3 17385719176207418229 12788726 201 18114740434734052545 13140716 1 18266178512633215401 13288520 33 18411983567927840965 13533116 47 17749100059573462154 13760787 19 17385722517291236259 13862211 1 18410289251007063639 14386348 63 17846501430701051870 15042514 8 18267022941737560159 15048467 5 15864068767349493559 15196674 1 18338233890093452369 16988056 13 14800918680663645876 17804303 29 18340484564720651801 17834072 33 17967533484791003276 18681886 176 18261955245394608416 19141452 34 17632574998288187983 200 152 16443058421871472846 20279233 1 17775290473200836998 21033648 29 17060042723267735888 21267235 1 18337394937379059915 2297311 6 18342745108787220580 23035841 295 18335420153722265594 23175994 123 17131834278668255192 23402539 116 18412821408419991855 23536379 177 16008742494647941109 23557571 272 18201160962097921124 23559900 14 18342454893705127960 26918003 58 16272209708077897143 3004659 81 18260551138907386108 335352 9 18410009949536830845 34797466 226 18272943743486812796 3545911 37 18412545396921295143 4340502 62 15051736417164008125 474 4 16951699193210182236 5104073 3 18338802346469267617 542803 24 17603303756398499606 59755656 215 18341334405277957790 67856867 119 18115875272889889836 69090 78 17346593101650258759 7495541 125 18131349739546420544 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 13.23 1.39 0.97 5.2 0.08 -0.12 1.06 1.53 -1.51 0.02 1.27 -0.02 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.559 > <PUBCHEM_SHAPE_VOLUME> 207.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012219 (Formononetin)