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Showing structure for FDB008341 (4-Propyl-gamma-butyrolactone)
7742 -OEChem-09042103583D 21 21 0 1 0 0 0 0 0999 V2000 -0.4889 -0.7262 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -1.4309 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 0.5328 -0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8100 1.5610 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.5698 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 0.9266 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.4575 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.5353 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -0.4403 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.6383 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 2.5468 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 1.6751 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 0.3553 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 1.5729 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 1.1421 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 1.2247 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.2498 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -1.4650 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 0.5429 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -0.6800 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -1.1799 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 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> 7742 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 5 2 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 3 0.28 6 0.06 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 9 hydrophobe 5 1 3 4 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00001E3E00000001 > <PUBCHEM_MMFF94_ENERGY> 3.5193 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18343012315866489992 12932764 1 17531243916435794644 14128692 85 18188215410770570852 14325111 11 18410573964193592348 20201158 50 18272931583706085342 20645464 45 17703789189418572574 20871998 184 18202003235080301735 21040471 1 18194125101397762677 23552423 10 18187367665920383236 29004967 10 17346884429339805892 3248919 1 18201156555682657764 369184 2 17346875628814666336 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 4.97 1.35 0.66 4.15 0.07 -0.01 -1.41 0.4 -0.94 0.08 0.1 0.03 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 338.313 > <PUBCHEM_SHAPE_VOLUME> 106.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008341 (4-Propyl-gamma-butyrolactone)