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Showing structure for FDB013903 (1-Phenyl-1,2-propanedione)
11363 -OEChem-09042106473D 19 19 0 0 0 0 0 0 0999 V2000 1.4403 -1.8638 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 0.6930 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -0.2727 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 1.0830 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -1.2322 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.6861 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 1.4793 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 -0.8360 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 0.5197 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.3278 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.7882 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.8576 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -2.2937 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 2.5347 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.5830 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 0.8282 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -0.0585 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 1.2351 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.5416 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11363 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 3 5 9 11 12 7 2 6 4 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.51 11 0.06 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 0.48 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00002C6300000001 > <PUBCHEM_MMFF94_ENERGY> 25.6273 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339072804411595857 12897270 3 18413392050659710069 12932764 1 18060421317647476231 13380535 21 18340503178776642107 14325111 11 18339079294186411561 14390081 3 18272366473188915809 15775835 57 18412833460103537800 16945 1 18410855503389090597 19973954 147 18338518512943509421 20645464 45 17774995816990515960 21040471 1 18411136905055945130 21501502 16 18340488846439087823 230 275 18409164394323248988 23552423 10 18261675852960299043 2748010 2 18338237038230523583 3248919 1 18113614590682370051 369184 2 18341045238182988147 5084963 1 18191026707373317785 6333449 129 18271801350182359765 7364860 26 18200309892995774518 8030462 33 18341611495050237455 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 4.62 1.55 0.84 0.25 0.25 0.02 -0.85 0.27 -0.23 0.03 0.61 -0.17 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 447.021 > <PUBCHEM_SHAPE_VOLUME> 122.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013903 (1-Phenyl-1,2-propanedione)