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Showing structure for FDB023163 (D-Lysine)
57449 -OEChem-09032120393D 24 23 0 1 0 0 0 0 0999 V2000 -2.2075 1.6185 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 0.6972 1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -1.7600 0.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.3714 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -0.2591 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -0.6468 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -0.1237 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.7206 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1892 0.2388 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.5844 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -1.0120 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 0.6921 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -1.6128 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.0867 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 0.6466 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -1.0686 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -0.9665 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 -0.5330 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 1.1854 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 -1.5447 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -2.6473 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 -0.5131 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 0.5614 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 2.4441 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57449 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 69 13 11 31 39 14 60 63 52 59 40 23 53 71 67 41 70 36 38 61 3 22 56 37 65 19 62 29 18 6 7 33 15 42 64 68 8 45 2 35 48 16 27 50 34 26 66 58 24 4 54 21 30 47 46 51 5 57 25 28 44 49 12 17 43 20 32 55 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.65 10 0.66 2 -0.57 20 0.36 21 0.36 22 0.36 23 0.36 24 0.5 3 -0.99 4 -0.99 8 0.33 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 1 2 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000E06900000001 > <PUBCHEM_MMFF94_ENERGY> 0.7402 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 11127187 94 10735865158725924641 124424 183 18131060512047966050 12897270 3 11095876051636763406 12932764 1 18187362125797530832 13024252 1 16660358195325319863 14390081 3 17632576037269106098 20211469 26 15430322463920647035 20645464 45 18343588421099166558 20653085 51 15983996817091189515 23402539 116 18341603871947965695 23500284 214 18060147500613298457 3248919 1 18334573572892838870 > <PUBCHEM_SHAPE_MULTIPOLES> 184.09 6.13 1.26 0.98 7.25 0.08 -0.03 -1.62 -0.95 -1.16 -0.01 -0.42 -0.06 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 338.013 > <PUBCHEM_SHAPE_VOLUME> 116.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023163 (D-Lysine)