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Showing structure for FDB003195 (Tetrahydrofurfuryl acetate)
12506 -OEChem-09042103283D 22 22 0 1 0 0 0 0 0999 V2000 -1.3608 1.0294 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 0.2737 0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -1.0641 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -0.1962 0.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1717 -1.1576 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -0.2178 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 0.9929 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -0.6989 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -0.0369 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 1.0755 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.0437 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -1.9361 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -1.6437 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 -0.6254 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 0.0450 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.9033 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.9269 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.8483 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.6454 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 1.2168 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 1.9947 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 0.8170 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12506 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 14 2 9 15 13 27 22 20 8 7 16 23 12 19 26 18 25 11 5 17 21 4 24 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.56 10 0.06 2 -0.43 3 -0.57 4 0.28 7 0.28 8 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 1 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000030DA00000001 > <PUBCHEM_MMFF94_ENERGY> 14.0962 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410852153114509924 11062470 55 18410855481629404577 12897270 3 18410855438743074063 12932764 1 18186803547704221978 14325111 11 18410573980946213122 14390081 3 18334010579609728289 18186145 218 18341900658050069296 20201158 50 18343021094742719626 20279233 1 18412545418316990858 20645477 70 18060139791142052342 20653085 51 18335991865382713945 20871998 184 18268999850537717151 3248919 1 17489591134314651018 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 6.32 1.21 0.7 2.49 0.04 -0.01 0.83 -0.2 -0.07 -0.09 0.02 -0.01 0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 367.001 > <PUBCHEM_SHAPE_VOLUME> 114.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003195 (Tetrahydrofurfuryl acetate)