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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D4826: 3,4-Dimethylphenol
7249 -OEChem-09042104203D 19 19 0 0 0 0 0 0 0999 V2000 2.9123 -0.4148 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 -0.7832 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 0.5542 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -1.1090 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 1.5658 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -1.8831 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 0.9274 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -0.0974 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 1.2401 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -2.1482 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 2.6130 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -2.8704 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -1.8290 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -1.8278 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 0.5382 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.0142 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 0.5392 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 2.0375 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 0.4065 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7249 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.15 11 0.15 18 0.15 19 0.45 2 -0.14 3 -0.14 4 -0.15 5 -0.15 6 0.14 7 0.14 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 donor 6 2 3 4 5 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00001C5100000001 > <PUBCHEM_MMFF94_ENERGY> 21.8285 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12112788088305039801 15310529 11 16660645094476505660 16945 1 18338517443412328132 18185500 45 18408038507132581170 193761 8 18122343737943983141 21040471 1 18338798905530478177 23235685 24 18340482253532452137 23402655 69 17978772529822058053 23552423 10 18188209930597918886 2748010 2 18339359798173459348 29004967 10 18115880610958842161 5084963 1 18200599236004100155 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 3.11 1.83 0.61 0.56 0.19 0 0.16 0 -0.67 0 -0.03 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 370.783 > <PUBCHEM_SHAPE_VOLUME> 104.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4826: 3,4-Dimethylphenol