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Showing structure for FDB010975 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)
61192 -OEChem-09042105043D 23 23 0 0 0 0 0 0 0999 V2000 -2.2074 1.5161 -0.6722 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -0.0693 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 0.7929 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -1.0265 -0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 1.2203 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 0.5633 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 1.2558 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -0.7448 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -1.8639 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 0.0901 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.1478 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -1.5862 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 0.6631 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 2.2399 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.7531 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.8186 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -1.5907 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -2.7338 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -2.1698 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 0.1156 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -2.0564 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -2.1063 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 -1.6462 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 10 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 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61192 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 7 45 62 57 9 18 63 20 24 14 44 53 33 28 34 13 41 61 52 40 21 17 43 59 32 23 56 58 42 5 55 27 8 47 6 38 16 11 46 60 26 12 15 25 64 29 10 4 39 49 35 2 54 3 51 36 48 19 50 22 31 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.08 10 0.23 11 0.66 12 0.06 2 -0.43 20 0.15 3 -0.57 4 -0.57 5 0.18 6 -0.14 7 0.28 8 0.05 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 acceptor 5 1 4 6 8 10 rings > <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> 0000EF0800000001 > <PUBCHEM_MMFF94_ENERGY> 9.3708 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 10735596972483126545 11127187 94 18343868800964549551 12251169 10 9799401252371926823 12696612 119 9727342554738621370 12716758 59 18335414656037578225 12897270 3 18261392307788083800 13897977 13 8141500441196324895 15775835 57 15719662217055429893 17834072 14 18199450113826234266 18186145 218 18187925019468088420 18534176 82 18114185297183256195 18619055 16 18410293580043655342 20201158 50 18342737442228256294 20361792 2 16773793718545722744 20645476 183 17168133555452745275 20653085 51 17458352904983611245 20871999 31 18334853935441397357 22802520 49 18335982085773783937 23559900 14 18270389487643603450 2748010 2 17689713481729819402 369184 2 11672065233406090985 > <PUBCHEM_SHAPE_MULTIPOLES> 234.08 5.49 1.82 1.15 3.72 0.38 -0.11 0.58 2.55 -0.17 -0.29 -0.36 -0.02 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 457.191 > <PUBCHEM_SHAPE_VOLUME> 143.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010975 (5-(2-Hydroxyethyl)-4-methylthiazole acetate)