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Showing structure for FDB012185 (Curcumenol)
387977 -OEChem-03232323543D 39 41 0 1 0 0 0 0 0999 V2000 0.4328 -0.4020 1.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 0.3303 2.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -0.6276 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4351 0.7268 -0.7526 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0906 -1.5533 -0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3908 -1.1277 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 0.7575 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.6651 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 0.3387 0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6225 1.9270 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -0.4015 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 1.7375 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -2.8398 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -0.4662 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 3.2754 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.2908 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -1.3007 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 0.7023 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 -1.8093 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -2.2060 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 -0.8956 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 1.4535 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 1.0789 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -0.9881 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.6947 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 2.5688 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -3.4774 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -3.4099 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -2.6412 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 3.2782 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 3.5409 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 4.0600 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -0.5293 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 0.6120 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -0.3487 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 1.2070 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -2.0122 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -0.6598 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -1.8808 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 387977 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 10 -0.28 11 -0.28 12 -0.29 14 -0.28 15 0.14 16 0.14 17 0.14 2 -0.68 26 0.15 3 0.28 33 0.4 4 0.14 6 0.14 9 0.84 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 donor 3 14 16 17 hydrophobe 5 3 4 5 7 8 rings 8 1 3 4 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0005EB8900000001 > <PUBCHEM_MMFF94_ENERGY> 44.4264 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.579 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17771311280538424937 12423570 1 17694238676595256818 13132413 78 18342455920007106973 13134695 92 18187915192630570196 13140716 1 18122907791656351712 13898156 1 17630355062478064921 14115302 16 17775006808413193541 14181834 199 18265613358765686828 14787075 74 17127589214528461552 14817 1 16312231669546889769 14993402 34 18341896320096216374 15375462 189 18201999958458364267 15906896 17 17106511164085744840 16945 1 18335425711183125684 18175812 5 13542456579465839175 19010151 120 18412256234005813698 19765921 60 17767975590003548001 20473742 2 18043796800635666596 21501502 16 18048038463488083858 21524375 3 17321534325341680821 22112679 90 17702967922889096129 2255824 54 18265612259090145295 232386 152 16988273300445433751 2334 1 17690563408618604348 23388829 49 18341898480459673028 23402539 116 18339632374400075254 23419403 2 16957260406832372516 23526113 38 17676205766697666467 23559900 14 16702308932012092516 23598291 2 18272094928408650541 25 1 18115311218617871380 2748010 2 16395227110652367924 34934 24 18338792312755587965 528886 8 18411134779089357626 63268167 104 18338523039796964836 6338986 31 18265884766207166854 68419 9 17487369085844985505 6992083 37 18127703638339143369 77492 1 18131357414040931619 7832392 63 18410853227225644805 81228 2 17825956914271260408 84936 182 17984986157023204513 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.83 2.65 1.26 2.7 1.03 -0.29 -1.64 0.6 -1.79 0.47 0.76 -0.03 -0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 727.46 > <PUBCHEM_SHAPE_VOLUME> 190.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012185 (Curcumenol)
