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Showing structure for FDB000567 (L-DOPA)
6047 -OEChem-03112021383D 25 25 0 1 0 0 0 0 0999 V2000 2.5189 -2.0482 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -1.4781 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -0.0382 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.3470 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 1.3806 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 0.9726 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 0.6704 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1315 0.6987 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -0.5593 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.7113 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.8120 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 -0.8068 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 1.4588 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 0.1972 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 0.3973 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 2.0279 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 0.9952 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -1.3472 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 2.6960 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 2.2536 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 2.3851 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 1.1480 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 -2.0445 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -2.4283 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 0.7730 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 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 7 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 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6047 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 9 7 20 21 3 18 6 12 10 19 15 16 2 8 4 17 14 11 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.53 10 -0.15 11 0.08 12 0.66 13 -0.15 14 0.08 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.36 22 0.36 23 0.45 24 0.5 25 0.45 3 -0.53 4 -0.57 5 -0.99 6 0.14 7 0.33 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 3 2 4 12 anion 6 8 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 18 > <PUBCHEM_CONFORMER_ID> 0000179F00000001 > <PUBCHEM_MMFF94_ENERGY> 26.8234 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.658 > <PUBCHEM_SHAPE_FINGERPRINT> 11401426 45 18335417955131747440 12932764 1 18059852926044344017 13296908 3 18059853995232828745 14128692 85 18343582975175587128 14576447 43 18409726304768373966 15375462 189 18270969041339314843 15757776 16 18334572451937827898 15775835 57 18334018263385426725 16945 1 18265326394604149320 18186145 218 17095521760251573586 18619055 16 18339072684010229425 19422 9 18408888429905721155 20645476 183 18411419505662526663 20645477 70 18271523195225983855 23402539 116 17240758476363863660 23402655 69 18260268503714784893 23463225 33 18339922610788225319 23552423 10 18337950202960696913 23559900 14 17846214437292772064 23598291 2 18263077713137174611 2871803 45 18263637545208466303 3312278 4 18413110550013584929 465052 167 17985555696205394711 58051976 100 18409451384291454869 63268167 104 18334859381222467240 7364860 26 17986950945662827368 74978 22 18202277018076689481 7832392 63 18409165485182294781 81228 2 16055774044127720385 90525 40 18272933804278050055 93112 12 18408601457302585725 9939556 21 18410009914501995253 > <PUBCHEM_SHAPE_MULTIPOLES> 259.66 6.04 1.84 0.87 0.97 0.21 -0.02 0.92 -0.91 0.03 -0.01 0.07 0.1 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 540.215 > <PUBCHEM_SHAPE_VOLUME> 147.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000567 (L-DOPA)