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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB005816 (1,3-Dimethylbenzene)
7929 -OEChem-10201916033D 18 18 0 0 0 0 0 0 0999 V2000 -1.2079 -0.3369 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.3365 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.0580 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 1.0583 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -1.0822 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.0820 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.1217 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 1.6128 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.6135 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.8417 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -0.5045 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 -1.2975 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -2.0276 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -2.0252 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -0.5025 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -1.3014 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7929 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.14 10 0.15 11 0.15 12 0.15 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 0.14 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00001EF900000001 > <PUBCHEM_MMFF94_ENERGY> 18.3641 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340472409746893970 14128692 85 18411144644787511742 18185500 45 18410012126125121195 21040471 1 17041479990573336805 23552423 10 18260272906356638158 241688 4 18409166580203373992 2748010 2 18410851066382048828 29004967 10 18263645241488758283 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 2.91 1.74 0.62 0 0.51 0 -1.43 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 336.122 > <PUBCHEM_SHAPE_VOLUME> 91.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005816 (1,3-Dimethylbenzene)