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Showing structure for FDB006459 ((+)-m-Mentha-1(6),8-diene)
12304570 -OEChem-10012102493D 26 26 0 1 0 0 0 0 0999 V2000 -0.6355 -0.1507 -0.3416 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2252 -1.4579 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.9759 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -1.8782 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 0.5527 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 0.2343 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -0.7406 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 1.6592 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 0.3099 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 0.4954 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -0.3150 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -2.2638 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 -1.3463 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 1.3748 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 1.8069 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -2.3287 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -2.6510 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -1.0061 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 1.2797 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 2.2632 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 2.3093 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 1.0523 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -0.6621 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 0.5956 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 0.7730 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.4389 2.1100 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 6 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12304570 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 -0.3 18 0.15 25 0.15 26 0.15 3 0.14 4 0.14 5 -0.28 6 -0.28 7 -0.29 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 5 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00BBC0BA00000001 > <PUBCHEM_MMFF94_ENERGY> 8.9935 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16950860166620800443 12932741 1 17749114340023150995 12932764 1 17822580421304368691 13380535 76 18338792429120754926 14325111 11 18409447011687511349 15775835 57 18131358500783968617 16945 1 18338520724909832042 20653085 51 16844471442718004072 20715346 28 17894356578925144569 21028194 46 18262800786446466700 21040471 1 18265899231967866366 228727 97 17703789262522836809 23235685 24 18410009983179209024 23552423 10 18270399378199028799 241688 4 17546449973174475914 2748010 2 18265625444940703438 29004967 10 18115036198929195915 3248919 1 17988922245420123391 5084963 1 18201709613967524739 63268167 104 18341609304527375465 8030462 33 17846494837820854777 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 4.3 1.68 0.93 1.01 0.43 0.07 -1.55 -0.36 -1.25 0.06 0.78 -0.1 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.996 > <PUBCHEM_SHAPE_VOLUME> 123.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006459 ((+)-m-Mentha-1(6),8-diene)