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Showing structure for FDB010527 (Zingerone)
31211 -OEChem-09042104453D 28 28 0 0 0 0 0 0 0999 V2000 -2.9345 -1.5511 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 1.0194 -0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -0.1612 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 0.2289 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 0.4367 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 0.0630 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.6634 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.7249 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 -0.4712 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -0.1566 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 1.9171 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 0.8192 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -0.3704 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -2.8352 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 1.0764 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -0.6485 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.9557 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.7980 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -1.6406 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.5862 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 2.9247 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -0.5133 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -1.2616 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 0.5060 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 0.1524 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -2.9455 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -3.0594 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -3.5758 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31211 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 45 36 22 35 28 29 34 10 46 37 41 14 26 39 44 6 11 48 42 23 17 49 12 2 33 15 4 31 13 43 19 27 5 38 7 18 47 24 25 40 8 3 9 30 20 21 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.45 11 -0.15 12 0.08 13 0.06 14 0.28 19 0.15 2 -0.53 20 0.15 21 0.15 25 0.45 3 -0.57 4 0.14 5 -0.14 6 0.06 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 5 7 8 9 11 12 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> 9 > <PUBCHEM_CONFORMER_ID> 000079EB00000001 > <PUBCHEM_MMFF94_ENERGY> 37.485 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11127187 94 18408881858542448455 11543360 7 18335996345619023268 13024252 1 16370732517448567689 13296908 3 17846781810703772970 14115302 16 18408326587753493901 14911166 2 18410845547971754141 15219456 202 18059282288105004288 15669948 3 18334288756136042762 16945 1 18337659850587395897 17870717 6 18271262529550581734 19107657 162 18131072636672187950 19141452 34 17917153922189220383 1986462 14 18411985745623907670 20279233 1 17917709085281875206 20281407 28 18272655653637590434 20325693 3 18336840718292103430 20645476 183 17967812726252929087 20645477 56 18410013191372261441 20645477 70 16630526177358382596 20871998 22 17978790443676266931 20871999 31 18335138730322209215 21061003 4 17060626619902993610 21079973 296 18343295998693715656 21728266 224 18262497274425486770 22213442 358 18340486793392011832 23402539 116 18342164541183939061 23557571 272 18272102594740566470 23559900 14 18342454825502213072 2748010 2 18122608703520075745 293599 30 18266741277782236505 3312278 4 18410575080426322490 4175511 318 18114455678465118029 573450 72 18188196629490405034 58051976 100 18334859424230136502 77492 1 17603299332898793584 8809292 202 18412263960367142723 9709674 26 18200879478773778350 > <PUBCHEM_SHAPE_MULTIPOLES> 270.51 7.92 2.03 0.89 8.9 0.99 0.04 1.41 1.84 -2.81 0 0.83 0.01 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.598 > <PUBCHEM_SHAPE_VOLUME> 157.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010527 (Zingerone)