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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022728 (Ribonolactone)
111064 -OEChem-09032120113D 18 18 0 1 0 0 0 0 0999 V2000 -0.5053 -0.8415 0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 1.7921 1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 0.4209 -0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -0.4079 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -2.0593 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 1.2279 -0.1089 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0038 0.4693 0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0699 0.1338 -0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0762 0.3202 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.0555 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 2.0463 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 0.8986 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -0.0867 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -0.2287 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 1.2973 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 2.3071 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6100 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -1.2715 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 111064 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 10 0.66 16 0.4 17 0.4 18 0.4 2 -0.68 3 -0.68 4 -0.68 5 -0.57 6 0.28 7 0.28 8 0.34 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 5 1 6 7 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0001B1D800000001 > <PUBCHEM_MMFF94_ENERGY> 14.3294 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.611 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 13573309996558912488 12897270 3 18261393377482665821 137420 1 13989225618667407638 14128692 85 18118966892879781806 16945 1 18187943767063574012 18185500 45 17541663815885104083 21040471 1 17976257159810607053 23552423 10 18044379318328245151 2748010 2 17904490944980709287 29004967 10 18342449301462198323 5084963 1 18263369246948514949 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 2.97 1.62 0.89 1.88 0.21 0 0.38 -0.72 -0.8 0.41 -0.11 -0.18 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 357.869 > <PUBCHEM_SHAPE_VOLUME> 103.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022728 (Ribonolactone)