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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008234 ((E)-2-Pentenal)
12365893 -OEChem-09042103523D 14 13 0 0 0 0 0 0 0999 V2000 2.7163 0.3964 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 0.5247 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.2920 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -0.8443 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.4034 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 1.1098 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 1.1101 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -0.2680 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 1.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.2683 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -1.7022 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -1.7919 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 1.3577 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12365893 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 12 0.15 13 0.15 14 0.06 2 0.14 4 -0.29 5 -0.14 6 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 3 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00BCB04500000001 > <PUBCHEM_MMFF94_ENERGY> 4.8255 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18343862208284896857 16714656 1 18342457062457520229 20096714 4 18410855473123859474 21040471 1 18410573998136735718 29004967 10 9295285049456123926 5460574 1 9223231844969730849 > <PUBCHEM_SHAPE_MULTIPOLES> 117.61 3.85 0.94 0.6 0.46 0.13 0 -1.03 0 -0.05 0 0.04 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 209.536 > <PUBCHEM_SHAPE_VOLUME> 76.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008234 ((E)-2-Pentenal)