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Showing structure for FDB029378 (Tridecanol)
8207 -OEChem-09042100483D 42 41 0 0 0 0 0 0 0999 V2000 -8.1241 0.3485 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.3932 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 0.4098 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 0.4838 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -0.4665 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.3711 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 0.3863 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 0.4548 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -0.4859 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -0.3485 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 0.3637 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 0.4787 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9856 -0.4986 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2890 -0.3617 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -1.0426 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -1.0523 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 1.0590 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 1.0692 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.1327 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 1.1358 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -1.1084 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -1.1261 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -1.0114 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -1.0392 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 1.0633 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 1.0110 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 1.1156 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 1.1099 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 -1.1772 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -1.0958 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -1.0330 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -0.9794 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7151 1.0023 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 1.0475 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0710 1.0632 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0037 1.1972 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0609 -1.1038 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9875 -1.1617 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2953 -0.9277 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 0.2791 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 -1.0710 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9074 -0.2274 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8207 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 23 5 19 39 41 13 40 3 15 29 60 44 47 58 26 22 17 4 42 16 35 55 59 43 56 8 50 20 9 45 32 10 31 38 30 46 7 49 18 33 12 11 34 48 24 25 53 2 27 6 21 52 57 37 51 14 54 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 13 0.28 42 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000200F00000001 > <PUBCHEM_MMFF94_ENERGY> -2.3477 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18131355228677830499 12091667 2 18260266352806022751 13533116 47 18337666421613357938 14123256 10 18410573980872321114 14251764 18 18410292497337331002 14251764 46 18410856559639809059 17834076 25 18410575088958046215 18006028 8 18413670214195997628 20621476 8 18259702285380538814 22224240 67 16056876940447895622 23402539 116 18131064957259944461 23521765 1 18341895194645920910 246663 6 16515686636837709114 28498 318 18410292484895657750 33684 2 18410855455833207499 42788 4 18410575089385398605 59567204 34 18201440213294890529 8209 1 18410012139373877052 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 25.94 0.79 0.61 1.08 0 0 0.51 -1.32 0.03 0 0.05 0 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 499.667 > <PUBCHEM_SHAPE_VOLUME> 184.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029378 (Tridecanol)