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Showing structure for FDB009046 (Cadinene)
34540 -OEChem-09042104223D 43 44 0 1 0 0 0 0 0999 V2000 -0.1284 0.1980 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6955 -1.1454 0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2839 0.4656 0.5012 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2574 -2.3396 0.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1070 1.3485 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -1.4036 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -0.7247 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -2.0326 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 1.0752 -0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0569 -0.2594 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.7360 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -2.7593 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 2.2168 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 2.0224 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 1.6021 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 0.1091 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -1.0494 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 0.5884 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -3.2074 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 1.5167 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 2.2804 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.3372 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.5204 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -0.5801 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -0.8654 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 -2.8558 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -1.9721 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 1.0235 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -0.4664 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 -0.2095 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 2.5990 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -3.5565 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -3.1557 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -1.9313 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 3.1684 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 2.0404 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 2.3214 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 1.3391 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 3.0320 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 1.9807 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 0.8507 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 2.5534 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 1.4098 -2.1199 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 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34540 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 19 10 31 11 13 17 6 7 12 16 20 15 9 23 27 28 34 24 29 35 2 18 25 32 33 26 21 5 3 1 14 36 8 22 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 11 14 15 hydrophobe 6 1 2 3 4 7 8 rings 6 1 2 5 6 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 000086EC00000004 > <PUBCHEM_MMFF94_ENERGY> 33.375 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.238 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18411134697564158838 10967382 1 18194117404652701593 12423570 1 13935716253436045494 12524768 44 17837485250638481515 12696612 119 18263362482311791587 13140716 1 18409445851940853313 13380535 76 18335696182469402907 13897977 150 18337667512713976313 14181834 199 18264761065354890807 14614273 12 18188477094880996421 14648413 74 18265335014877747731 15042514 8 17905045107526579930 15490181 7 18268991066991356594 15775835 57 18269839868419381697 16945 1 18195801869266856339 17990270 104 18195807371294341067 18186145 218 18131084756658732880 193761 8 18409727357077501107 20510252 161 18126007310672123377 20511035 2 18408602565340786146 20559304 39 18125160437721337249 20645476 183 17244431016803895148 20645477 70 18339354150982542213 20671657 1 18267871583850244973 20871998 184 17908711974415033423 21501502 16 18410007707104842643 21524375 3 18337390551425913120 22094290 62 18265329508703508249 22802520 49 17837798950981375326 2334 1 18410292557525064257 23402539 116 17696181882914064903 23419403 2 17391888402579945444 23552423 10 18334574616458972347 23557571 272 17334229312708690468 23558518 356 18260548914129936731 241688 4 17115794319268461986 2748010 2 18410016554236292941 305870 269 18408598171568091320 3071541 158 18046631105235676310 53812653 8 18118411880073311724 5939293 188 18122335779358832920 7364860 26 18269836419571218288 81228 2 17548142589409718114 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.77 3.21 1.01 1.91 0.97 -0.33 -3.48 0.34 -0.65 -0.39 -0.54 0.07 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 616.621 > <PUBCHEM_SHAPE_VOLUME> 182.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009046 (Cadinene)