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Showing structure for FDB003090 (6-Pentyl-2H-pyran-2-one)
33960 -OEChem-09042103243D 26 26 0 0 0 0 0 0 0999 V2000 1.3709 0.8191 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 1.9927 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.1514 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -0.0215 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.3740 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.2291 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.4339 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 0.4007 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -1.5587 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.4930 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 0.9195 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -0.3285 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -0.9828 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 0.7579 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 -0.9361 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.8049 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.4246 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -1.3039 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -0.6084 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 1.1301 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 0.5771 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8986 -0.4952 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 1.2530 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -2.5229 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -2.4140 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 -0.2693 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33960 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 36 3 28 33 20 34 10 11 16 21 24 32 2 9 15 27 17 7 4 29 14 6 12 30 5 8 35 23 13 22 26 18 25 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.23 10 -0.15 11 0.71 12 -0.14 2 -0.57 24 0.15 25 0.15 26 0.15 5 0.14 7 -0.06 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 8 hydrophobe 4 3 4 5 6 hydrophobe 6 1 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000084A800000001 > <PUBCHEM_MMFF94_ENERGY> 16.1176 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 14907631030367273195 12251169 10 18410570669505575775 12346645 6 18343302548329217438 14252887 29 17458065945528608641 14445660 50 18413108390040680343 15775835 57 18202001079006679764 17834072 33 18343015623587536775 20279233 1 17603590716539226755 20645477 70 18337105670936288887 20871998 22 18053098424652931926 212847 35 17917991672233291657 23048698 100 18342742901337268675 23402539 116 14261337034202301474 42 15 17967817115825485219 449060 50 18186803616539788805 449060 62 18413390959806828916 5374978 207 18334295345085405673 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 9.19 1.42 0.81 12.91 0.22 0.03 1.96 -2.04 -1.93 -0.07 0.18 -0.06 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 463.846 > <PUBCHEM_SHAPE_VOLUME> 140 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003090 (6-Pentyl-2H-pyran-2-one)