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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB011930 (2,3-Butanedione)
650 -OEChem-09032120403D 12 11 0 0 0 0 0 0 0999 V2000 1.3283 1.1606 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 1.1605 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7572 0.0780 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.0779 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.2385 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -1.2385 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.8043 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0595 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -1.8054 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -1.8044 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -1.0597 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -1.8054 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 650 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 2 -0.57 3 0.51 4 0.51 5 0.06 6 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000028A00000001 > <PUBCHEM_MMFF94_ENERGY> 4.322 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.157 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295288343648761891 16714656 1 17762063142376734094 20096714 4 18337956671023143673 21015797 1 9295025556074541761 21040471 1 18122626050360006853 24536 1 18338502097462381607 29004967 10 17974011944461426651 > <PUBCHEM_SHAPE_MULTIPOLES> 111.74 2.06 1.49 0.58 0 0.08 0 0.3 0 0 0 0 0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 204.775 > <PUBCHEM_SHAPE_VOLUME> 71.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011930 (2,3-Butanedione)