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Showing structure for FDB022169 (Glucaric acid)
33037 -OEChem-09032119403D 24 23 0 1 0 0 0 0 0999 V2000 -1.5332 1.6275 1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.4350 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 0.9092 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 1.0014 -1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 -2.1642 -0.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -1.6532 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -1.1115 0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.0837 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 1.0900 -0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4632 0.4563 0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8071 0.1717 -0.7845 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4463 -0.0466 -0.5764 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2065 -1.0727 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -0.5592 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 1.9623 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -0.3537 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.1080 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -0.8570 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 2.2408 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 2.1710 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 0.3829 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 0.6187 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -2.9622 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -2.0037 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33037 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 4 32 10 27 42 24 41 2 13 34 20 12 35 30 17 38 25 31 18 29 7 26 8 3 9 6 37 28 39 15 21 19 5 23 16 33 11 36 14 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 0.28 11 0.34 12 0.34 13 0.66 14 0.66 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.5 24 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 13 anion 3 6 8 14 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0000810D00000001 > <PUBCHEM_MMFF94_ENERGY> 19.1456 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.217 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18336532876848856945 12932764 1 18341331201026080767 14115302 16 18409451388227518293 14128692 85 18335423499623017494 15310529 11 17968103070094363679 15375462 189 18339084894518135586 15775835 57 18040716918026067502 16945 1 17847062177030308303 18619055 16 18262509291384907590 20201158 50 18131346397339106335 20711983 138 18342462594681352851 21061003 4 17275108327442711664 232386 152 18343586248188541254 23552423 10 18188770672758802047 23559900 14 18342448211284336362 305870 269 10880004553174124820 5084963 1 18186522119919280469 75552 356 18343019960955775534 81228 2 17487914297420314536 9939556 21 18040155106307603677 > <PUBCHEM_SHAPE_MULTIPOLES> 241.16 5.14 1.73 1.12 1.7 0.43 0.03 1.33 0.27 -0.6 -0.31 -0.03 -0.35 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 473.863 > <PUBCHEM_SHAPE_VOLUME> 142.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022169 (Glucaric acid)