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Showing structure for FDB003340 (Octanedioic acid)
10457 -OEChem-09232116113D 26 25 0 0 0 0 0 0 0999 V2000 -5.5447 -0.7580 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 0.7363 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 1.2833 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -1.2915 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.4497 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 0.4665 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 0.2606 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -0.2397 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -0.6971 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 0.6960 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 0.0621 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.0688 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -1.1014 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -1.1092 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 1.0858 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 1.1573 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 0.8782 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 0.9528 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.8890 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.9064 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.2963 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -1.3640 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.3396 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 1.3225 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -0.2546 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 0.2221 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10457 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 13 17 50 20 49 7 6 43 16 19 35 37 34 8 4 41 10 45 31 42 9 53 12 52 3 36 32 11 47 22 29 15 38 14 28 26 33 48 2 18 39 30 24 21 25 5 40 44 46 23 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 10 0.06 11 0.66 12 0.66 2 -0.65 25 0.5 26 0.5 3 -0.57 4 -0.57 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 11 anion 3 2 4 12 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe > <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> 000028D900000001 > <PUBCHEM_MMFF94_ENERGY> 5.819 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.713 > <PUBCHEM_SHAPE_FINGERPRINT> 14123238 8 18410855468723371212 1420 363 17894919542196153683 14251718 22 18410855485929633691 15242433 33 18412826897868347694 15501527 16 18339645547418414313 17834072 33 18343581871300244886 17834076 25 18410012147605108994 187816 3 15841555184349649219 20645477 70 18340207389201811990 20719005 15 18410855464428403843 20767249 13 15626223515540198054 22485316 2 18413669123590536230 23402539 116 18273208695106845181 366044 4 18259984889886545955 42788 4 18410856564161623172 522135 26 18407760331387034066 57483677 66 18412823599043502359 > <PUBCHEM_SHAPE_MULTIPOLES> 223.48 13.67 1.02 0.58 0.15 0 0 0.06 0.16 -0.01 0 0 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 416.072 > <PUBCHEM_SHAPE_VOLUME> 139.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003340 (Octanedioic acid)