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Showing structure for FDB029678 (tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2,5-cis-2H-pyran)
27866 -OEChem-09042107213D 29 29 0 1 0 0 0 0 0999 V2000 -0.5425 1.5969 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 -0.7952 0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6785 -0.8228 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 0.5729 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.3770 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8247 1.6940 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -1.9198 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.4091 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.1400 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -0.0675 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -0.9048 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -0.9464 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 -0.7914 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -1.7636 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 0.6445 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 0.6905 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 0.3462 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 2.6638 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 1.6795 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -2.8958 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -1.9103 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -1.8232 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 0.9284 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 0.5106 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.4141 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -1.0714 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -1.8656 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -0.3394 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -1.1400 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 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 8 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27866 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 13 16 5 17 10 4 8 6 15 11 3 1 7 12 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.56 10 0.14 11 0.14 23 0.15 5 0.42 6 0.28 8 -0.29 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 9 10 11 hydrophobe 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00006CDA00000002 > <PUBCHEM_MMFF94_ENERGY> 15.2439 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18131626807179556745 12932764 1 18113337479519208116 13024252 1 15936416624036258469 14128692 85 18336550533137677037 14144814 61 18335420136589791128 14325111 11 18411140199654609324 15669948 3 18410571768980085406 15775835 57 18188215299286147784 16945 1 18341329990040605441 18186145 218 12829478212916009486 18342897 69 18411133649608079795 19422 9 18334017168633093614 20281407 28 18272653467214516954 20715346 28 17417804050375779560 20871998 184 18131354124222622823 21061003 4 16774082898730367715 23402539 116 18201994401076385309 23552423 10 18116153448830173469 23559900 14 18272650100656235780 23598294 1 18411419492550661139 2748010 2 18197485428054602013 3248919 1 18270955748389049300 3312278 4 18260832626151846083 369184 2 17749108855112576185 57096353 35 18114470058253047358 6333449 129 18272934890783384965 75552 356 18412829079336992733 77492 1 18040156193240069840 8030462 33 18113337522437011714 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 5.87 1.65 0.88 3.48 0.05 0.16 -1.49 -0.42 -1.62 0.05 0.54 -0.14 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 425.887 > <PUBCHEM_SHAPE_VOLUME> 134.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029678 (tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2,5-cis-2H-pyran)