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Showing structure for FDB000730 ((-)-trans-2,5-Diethyltetrahydrofuran)
62913 -OEChem-09042102123D 25 25 0 1 0 0 0 0 0999 V2000 0.0000 0.5146 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.3266 0.3364 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1171 -0.3261 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7466 -1.7314 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.7313 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 0.2039 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 0.2034 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.5967 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 1.5968 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -0.3008 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -0.2988 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -2.5080 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 -1.8790 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -2.5073 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -1.8796 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 0.2549 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -0.4729 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 0.2531 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -0.4733 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 2.3189 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 1.6000 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 1.9415 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 2.3189 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 1.6015 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 1.9411 0.2969 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 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62913 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 8 5 9 3 11 12 10 2 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 2 0.28 3 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 8 hydrophobe 1 9 hydrophobe 5 1 2 3 4 5 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000F5C100000001 > <PUBCHEM_MMFF94_ENERGY> 9.297 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 100427 49 16826156044262789903 10857977 72 17240780470780447601 14325111 11 18410856568235037889 14390081 3 18412262835149144449 20653085 51 18342750619087544312 21028194 46 18409736161601922896 21040471 1 18410572890008871058 23552423 10 18339638919671972871 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 4.03 1.93 0.67 0 0.2 0 -2.73 0 0 0 0 0 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 342.097 > <PUBCHEM_SHAPE_VOLUME> 113 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000730 ((-)-trans-2,5-Diethyltetrahydrofuran)