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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022090 (3-Methylglutaconic acid)
1551553 -OEChem-09232116253D 18 17 0 0 0 0 0 0 0999 V2000 -3.4581 0.3393 -0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -0.3662 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -0.8864 -0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 1.0651 0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -0.0247 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -0.6638 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.4830 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -0.6781 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -0.2339 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.0342 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -0.3934 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.7577 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 1.8966 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 1.8995 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 1.8462 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -1.7654 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 0.6243 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -0.5122 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1551553 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 10 8 18 15 9 12 16 14 17 11 13 6 7 3 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.65 10 0.71 16 0.15 17 0.5 18 0.5 2 -0.57 3 -0.65 4 -0.57 5 -0.28 6 0.2 7 0.14 8 -0.14 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 hydrophobe 3 1 2 9 anion 3 3 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> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0017ACC100000005 > <PUBCHEM_MMFF94_ENERGY> 16.9052 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.638 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18413672417540152687 10857977 72 17968093157119933752 11062470 55 15719393923275360734 12162725 195 16415482657388088859 12897270 3 12757151298516393634 12932764 1 18409721863919688198 13839132 238 14979141088804418497 14128692 85 15792310291724050662 14325111 11 18059852900005527879 14390081 3 14189580719219585323 15310529 11 12685085977832280699 20201158 50 17749106673311498451 20281407 28 16805323305583439587 20711983 138 17895475830048578930 20711983 171 16200443458846108745 21028194 46 13183024016263517100 23402539 116 15123500385936980205 29004967 10 18113901575927937712 3248919 1 17385720326546542311 57812782 119 13470684841155108791 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 5.11 1.11 0.93 0.27 0.35 0.18 -0.5 0.7 0.36 -0.09 -0.41 -0.04 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 352.385 > <PUBCHEM_SHAPE_VOLUME> 110.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022090 (3-Methylglutaconic acid)