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Showing structure for CHEM026450: [9]-Gingerol
24826452 -OEChem-10012102593D 56 56 0 1 0 0 0 0 0999 V2000 -3.2543 -2.9593 -1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -0.5310 -0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 2.2121 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 2.7522 -0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -2.2543 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.5432 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -2.1705 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -1.6094 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -2.9623 -0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8440 -0.9463 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 -2.4544 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -1.0068 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 -1.0063 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.3628 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -0.2046 2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 1.3037 1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 -0.4555 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.6904 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 1.7751 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 1.9617 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 2.1315 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 2.3180 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 2.4029 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 1.9191 -2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -3.3074 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -1.8082 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -1.9952 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -0.4950 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -1.1235 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5654 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -1.1111 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -2.6563 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 -4.0095 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.1029 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -1.4322 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.5685 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -3.0451 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -0.5092 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -2.0557 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5331 -0.8579 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 0.6905 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 -0.4128 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -0.5681 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 1.8087 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 1.6905 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -2.0350 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 0.0573 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8078 -1.4991 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4136 0.0109 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 1.5972 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 1.8961 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 2.5252 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 2.8924 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 2.0214 -3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 2.6423 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 0.8840 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24826452 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 72 43 24 35 84 30 45 14 31 12 56 80 39 62 34 49 33 41 57 28 25 27 77 9 23 79 66 7 4 16 64 50 29 70 71 47 53 74 83 18 37 44 48 65 3 5 19 46 68 52 8 22 26 10 32 54 78 58 61 82 76 75 55 20 17 36 73 81 67 59 15 11 51 21 60 63 6 13 40 38 42 2 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 11 0.06 13 0.45 15 0.06 16 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 3 -0.36 4 -0.53 46 0.4 50 0.15 51 0.15 52 0.15 53 0.45 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 9 > <PUBCHEM_CONFORMER_ID> 017AD25400000001 > <PUBCHEM_MMFF94_ENERGY> 40.8115 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.526 > <PUBCHEM_SHAPE_FINGERPRINT> 11595378 159 18261668187039996242 12035758 1 17752228101636150033 13941206 138 17035873551198857324 14142880 1 18269278958992124963 17492 54 18118940539577340255 18336668 15 18410578426279562619 20905425 154 17768834274509731663 21304303 282 15792840118889874101 21623110 236 18341055194096944328 23419403 2 17913176988135201669 238 59 16461634323441879573 392239 28 18202289091604084696 445580 44 17894634721376505470 469060 322 18040440984021489670 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 10.33 4.06 2.06 28.36 0.41 0.77 4.58 -3.26 -3.1 1.08 -2.23 -1.41 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 928.078 > <PUBCHEM_SHAPE_VOLUME> 280.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026450: [9]-Gingerol