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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012876 (Acetoxyacetone)
11593 -OEChem-09042106133D 16 15 0 0 0 0 0 0 0999 V2000 -0.5501 -0.3774 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -1.3239 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 1.3025 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 0.5793 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -0.1000 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.8071 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 0.1180 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -1.0056 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 1.1967 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 1.2043 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 0.2078 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 1.4366 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.4275 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 -1.6104 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -1.6169 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -0.5952 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11593 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 20 13 21 4 17 5 7 8 3 19 2 15 16 11 14 9 6 18 22 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.43 2 -0.57 3 -0.57 4 0.34 5 0.45 6 0.06 7 0.66 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00002D4900000001 > <PUBCHEM_MMFF94_ENERGY> 5.5761 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339633550841163465 11062470 55 17095515236259444015 12897270 3 18410291453628648980 12932764 1 18412832373455530952 14325111 11 18410855455859581248 14390081 3 18413669123474589184 15310529 11 18343299275363463279 23552423 10 18261395494527255866 29004967 10 18335143098261595240 3248919 1 18410564063792834632 5460574 1 9223237342406530944 > <PUBCHEM_SHAPE_MULTIPOLES> 147.03 4.85 1.21 0.58 0.25 0.05 0 0.08 -0.01 -0.14 0 0.01 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 271.661 > <PUBCHEM_SHAPE_VOLUME> 92.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012876 (Acetoxyacetone)