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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022974 (trans-trans-Muconic acid)
5356793 -OEChem-09032120263D 16 15 0 0 0 0 0 0 0999 V2000 -4.0227 -0.9220 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 0.9215 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 1.2621 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -1.2625 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 0.2605 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -0.2599 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -0.5313 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 0.5317 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 0.0710 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -0.0711 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 1.3423 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -1.3417 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -1.6135 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 1.6139 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 -0.5736 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 0.5728 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5356793 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.71 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.15 6 -0.15 7 -0.14 8 -0.14 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 9 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051BCF900000001 > <PUBCHEM_MMFF94_ENERGY> 14.8579 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.559 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18344146998933992976 12932764 1 17418082235038302214 14144814 61 18410855447243260058 14325111 11 18410575080373412354 190213 19 17603305959685112935 1986462 14 18335703819311599823 20645477 70 18341613668546925582 22485316 2 18410570690959189799 23402539 116 18202274798121728293 3248919 1 17313112963783366074 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 7.99 1.05 0.58 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 354.895 > <PUBCHEM_SHAPE_VOLUME> 109 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022974 (trans-trans-Muconic acid)