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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB030460 (3-phospho-D-glycerate)
439183 -OEChem-03112021023D 18 17 0 1 0 0 0 0 0999 V2000 -2.1755 -0.1438 0.2187 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 0.1773 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 1.8632 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 -1.3519 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 1.1247 -0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -1.5571 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -0.4035 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -0.4100 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 0.4341 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 0.7116 -0.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2637 -0.4446 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 1.3126 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 -0.4260 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.9254 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 1.7188 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -1.7661 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 1.2173 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -2.3204 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439183 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 8 16 3 12 18 6 9 14 11 7 2 15 10 13 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 1.51 10 0.34 11 0.66 15 0.4 16 0.5 17 0.5 18 0.5 2 -0.55 3 -0.68 4 -0.77 5 -0.77 6 -0.65 7 -0.7 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 8 11 anion 4 1 4 5 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0006B38F00000001 > <PUBCHEM_MMFF94_ENERGY> -23.3522 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.774 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 18339370763372763101 18342897 137 18337387132837712991 20653091 64 18041007245342046120 21028194 46 11311761874359101430 230 275 12823021893512022062 23552423 10 17022914479108645861 23552449 11 18333725845006080016 29004967 10 18411976923776931796 3248919 1 17203333325041336333 > <PUBCHEM_SHAPE_MULTIPOLES> 189.14 4.85 1.39 1.12 1.31 0.19 -0.19 -0.85 -0.85 -0.39 0.18 0.23 -0.21 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 348.292 > <PUBCHEM_SHAPE_VOLUME> 119.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030460 (3-phospho-D-glycerate)