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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB027885 (1-Methylxanthine)
80220 -OEChem-09042100003D 18 19 0 0 0 0 0 0 0999 V2000 -0.4837 -2.4782 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 1.8139 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.3572 0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 1.6179 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -1.0124 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 1.2174 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -0.5534 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 0.8096 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.2535 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 1.0768 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -0.9717 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 0.0908 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 2.6232 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -1.9791 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.4778 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 -0.2395 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -1.7224 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 0.0017 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80220 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 0.69 11 0.3 12 0.04 13 0.37 14 0.27 18 0.15 2 -0.57 3 -0.42 4 -0.49 5 0.03 6 -0.57 7 -0.24 8 0.29 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 5 6 12 cation 5 5 6 7 8 12 rings 6 3 4 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0001395C00000001 > <PUBCHEM_MMFF94_ENERGY> 17.4007 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.636 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18409728473816276277 12423570 1 15971345140253585614 13380535 76 18265046925825487239 14325111 11 18410575059041221540 16945 1 18266740366604889956 18185500 45 17906172102575807494 193761 8 17978510828172397411 20871998 184 18200880710991535839 21040471 1 18410855456123422784 2334 1 18410575076078451557 23402539 116 18270103729698470255 23402655 69 18268694032176827797 23552423 10 18260833674371643078 23559900 14 18271534092486545622 2748010 2 18410576145525301925 5084963 1 18202565081200682523 528886 8 18338792299844455305 > <PUBCHEM_SHAPE_MULTIPOLES> 215.29 3.83 2.04 0.57 0.42 0.25 0 -0.28 -0.01 -0.82 0.01 0 0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 469.898 > <PUBCHEM_SHAPE_VOLUME> 117.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB027885 (1-Methylxanthine)