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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB006096 (Epimuurolene)
6432404 -OEChem-10012102443D 39 40 0 1 0 0 0 0 0999 V2000 0.0986 -0.2122 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2766 -0.4468 0.4477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7439 1.0983 0.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1953 0.7801 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -1.6895 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 1.2482 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 2.2615 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 2.0858 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -1.3820 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 0.0816 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 -1.2598 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -1.9175 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -1.5446 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 3.3546 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -2.4577 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -0.0644 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.5743 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.0131 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 0.6741 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 0.9156 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -2.5815 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 2.1845 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 1.2839 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 2.0772 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 2.9220 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -2.3831 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 0.2382 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.0863 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -1.2047 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 -2.9136 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.8756 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -0.7730 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -2.4838 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -1.3786 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 3.4994 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 4.1417 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 -2.4415 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -2.4588 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -3.3992 0.1480 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 9 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 12 1 0 0 0 0 5 13 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 14 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6432404 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 0.14 11 -0.28 14 -0.3 15 0.14 26 0.15 3 0.14 35 0.15 36 0.15 7 -0.28 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 5 12 13 hydrophobe 6 1 2 3 4 7 8 rings 6 1 3 6 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0062269400000001 > <PUBCHEM_MMFF94_ENERGY> 28.0595 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.24 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17688588690035373741 10967382 1 18050570934592035842 11578080 2 17273110588230472465 12553582 1 18340769363580511022 13140716 1 18339644438614913994 13380536 305 17760939832261317956 14790565 3 17760949723766906961 14817 1 8280248638149434855 14965852 173 18267302019953383410 15042514 8 18120944905971993011 15309172 13 17620201931531237448 16945 1 18121777502287612031 193761 8 18410858733136230792 20559304 39 18266184022263697178 20645476 183 17178310411910133886 20645477 70 17758386762452315195 20871998 184 18200878353175647055 21501502 16 18339645538469283336 21524375 3 17619909461590976201 2255824 54 17905892835212144119 23184049 29 18337669707447695362 2334 1 18411420639291078466 23388829 49 18198902711037265069 23402539 116 18126552428390427181 23419403 2 16608770204481693672 23463225 33 18411142441284639986 23526113 38 18043504279277714671 23552423 10 18123472953813316269 23559900 14 17550386238442001846 23598291 2 17626959921291162455 257057 1 18339348725752960438 2748010 2 18412542111017924318 34934 24 18410008827690575241 54173680 148 18265617572091589586 6338986 31 18199167628999588839 69090 78 17980193093599922352 7364860 26 18051133893177765177 81228 2 18266729208285233937 8809292 202 18193562172829507154 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.69 3.47 0.92 1.06 1.8 -0.22 -3.7 0.41 -0.13 -0.28 -0.53 -0.14 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 627.515 > <PUBCHEM_SHAPE_VOLUME> 178.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006096 (Epimuurolene)