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Showing structure for FDB016124 (Piperonyl isobutyrate)
62580 -OEChem-09042108103D 30 31 0 0 0 0 0 0 0999 V2000 -1.8135 -0.0065 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -1.6737 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.5096 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -0.1319 -1.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 -0.2887 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 0.2867 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.6840 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 0.1546 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 0.5627 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.8560 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.5597 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 1.7061 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -0.1398 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 1.0865 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 -1.1753 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -0.9101 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -0.7840 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.0475 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.7127 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -1.8450 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 2.4442 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 2.6863 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.7129 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 1.0039 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 1.6104 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -0.7275 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 -1.3364 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -2.1536 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -1.0958 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -1.2534 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62580 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 35 12 29 41 37 38 48 10 54 30 8 5 50 17 26 51 1 49 3 9 36 22 39 7 55 11 25 24 4 6 28 52 13 57 18 23 44 43 46 56 33 47 20 53 27 31 15 45 19 14 42 32 34 40 21 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 0.66 16 0.56 2 -0.36 20 0.15 21 0.15 22 0.15 3 -0.36 4 -0.57 5 0.06 6 -0.14 7 0.08 8 0.42 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 14 15 hydrophobe 5 2 3 7 9 16 rings 6 6 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000F47400000002 > <PUBCHEM_MMFF94_ENERGY> 31.1752 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.602 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18202568397110477440 10751810 167 14129059214360402213 11046707 91 15719391737601113709 11796584 16 16516793772291158754 12032990 46 17967530155737674900 12251169 10 18342176695566612807 12596602 18 18202284723026330163 12644460 14 18188492488323671616 12670546 177 7997967960049857793 13296908 3 17386000689411560053 13675066 3 17775573013608966287 14252887 29 18335981995885438722 14386348 63 17458343044055119787 15527383 91 18335988596828380817 16752209 62 14996271553306659937 18785283 64 17897163739960553188 19050596 39 17917713534794192839 19862831 5 11674877805693272397 200 152 18272356595397001765 20279233 1 17822006515158296767 20281475 54 18113342998272342479 20432913 95 18186523206820397675 20645477 70 18263908995351726446 20871998 22 18270402660018279910 20871999 31 14417851427921319223 21065198 48 18343026614102827161 21637258 2 16009016273301766210 231179 274 13110960920641573302 23402539 116 18060413638979011925 23559900 14 14490479732681215309 26918003 58 18408040719520715209 3268164 11 14620782809172679149 4047638 21 12823299004954843430 42 15 18335706039746394649 4990 188 12107788488795803296 5104073 3 18413105043823268601 5352402 22 18260833682766593739 602551 16 16515687779256786370 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 10.7 1.44 1.14 6.16 0.18 0.08 -2.55 -4.1 -0.8 -0.18 1.06 0.09 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 645.779 > <PUBCHEM_SHAPE_VOLUME> 173.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016124 (Piperonyl isobutyrate)