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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB009819 (3-Methyl-3-butenyl acetate)
78879 -OEChem-09042104333D 21 20 0 0 0 0 0 0 0999 V2000 0.8076 -0.2042 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 0.9524 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 0.7296 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 1.0169 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.1114 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.4451 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -1.2875 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -0.0910 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -1.4498 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 0.2249 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 1.6777 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 1.6396 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 1.5615 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -0.1544 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 1.4626 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 0.4684 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -1.6839 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -1.8828 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -2.0554 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.9313 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -1.3496 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78879 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 5 8 21 31 6 27 10 25 16 17 30 28 20 18 14 24 7 22 4 3 12 13 2 9 26 19 23 15 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 17 0.15 18 0.15 2 -0.57 3 0.14 4 0.28 5 -0.28 6 0.14 7 -0.3 8 0.66 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001341F00000001 > <PUBCHEM_MMFF94_ENERGY> 6.8202 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 13901896821747686225 12897270 3 18113897152090530421 12932764 1 17458628878191423504 14390081 3 16008463239731563637 15310529 11 18187361056065921999 20201158 50 18410572911510250259 20653085 51 17240767224879942717 23552423 10 18337116670025429754 29004967 10 18272932755920881945 3248919 1 18341889667197097392 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 4.88 1.33 1 1.59 0.3 0.24 1.38 0.82 0.24 -0.11 -0.68 -0.16 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.899 > <PUBCHEM_SHAPE_VOLUME> 110 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009819 (3-Methyl-3-butenyl acetate)