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Showing structure for FDB003070 (Isopalmitic acid)
36247 -OEChem-09042103243D 50 49 0 0 0 0 0 0 0999 V2000 -9.3832 0.6064 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3816 -1.3374 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -0.4728 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 0.3422 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 0.4158 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -0.5375 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 0.2711 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -0.3442 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 -0.6080 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 0.5308 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 0.1206 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -0.2269 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 0.5865 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 -0.2107 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4679 1.2439 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4936 -0.8394 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0333 0.6251 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3052 -0.1657 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -1.2652 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.9619 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 0.8156 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 1.1476 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 1.2240 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.8918 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -1.3566 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -0.9921 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.7767 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -1.1833 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 1.0978 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 0.7101 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 -1.0866 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 -1.4204 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 0.9599 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 1.3725 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3302 0.5845 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -0.6415 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -1.0859 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 0.9622 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 1.4647 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7590 -0.5894 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -1.0904 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3576 0.8655 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 2.0379 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4580 1.7056 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5445 -1.3347 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4102 -1.6140 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4373 -0.3078 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 1.4647 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 1.0207 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2248 0.1127 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 50 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36247 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 24 17 5 36 23 34 28 16 26 18 20 3 32 35 6 8 2 9 15 14 22 39 38 13 12 30 29 19 10 4 33 37 11 7 21 25 27 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 17 0.06 18 0.66 2 -0.57 50 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 18 anion 3 11 15 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00008D9700000001 > <PUBCHEM_MMFF94_ENERGY> 4.5686 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18408326588723853497 12091667 2 17966969414616015145 14123256 10 18410855455833194498 14202775 3 18412549803669504654 14251764 18 18201721738633834304 14251764 46 18410293605396682219 14428016 248 18409454690957745925 16120349 18 18040436629336316508 20621476 8 11455891356059692705 21095086 128 18410009923408408506 21150785 3 18409729560226600432 21362267 20 18409448120117628963 21362267 313 17896591800397397288 22224240 67 16732984232622084650 232437 2 18409166602153022290 23521765 1 18341894090834051080 23581129 1 18409448080949641227 246663 6 16487256573146926888 28498 318 12031791357733760576 33684 2 18410855455833194506 67123 10 18410573993741385732 8209 1 18410573985151451145 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 37.53 0.97 0.67 7.26 0.01 0.03 -1.05 1.98 -0.41 0.09 -0.3 0.04 -0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 653.495 > <PUBCHEM_SHAPE_VOLUME> 229 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003070 (Isopalmitic acid)