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Showing structure for BMDB0000446 (N-Alpha-ccetyllysine)
92907 -OEChem-12272222053D 29 28 0 1 0 0 0 0 0999 V2000 2.1586 -2.3329 1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -1.5329 -1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.7279 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 0.7008 -0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 0.6397 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -1.1326 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -0.1846 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -0.5546 0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1041 -0.7092 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.2738 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -1.4963 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 1.7201 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 2.8807 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -2.0868 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.3612 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 0.0106 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 0.7803 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3463 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -1.6380 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -0.9785 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -0.1775 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 1.1763 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 0.7767 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 1.1365 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -0.1951 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 3.7415 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 2.6057 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 3.1597 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -2.9459 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92907 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 36 42 25 51 31 12 20 9 7 49 46 37 26 28 45 2 55 5 40 18 47 43 22 30 27 15 32 48 8 21 17 54 44 53 52 39 24 38 41 11 33 4 29 34 6 19 35 23 14 16 13 3 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.65 10 0.27 11 0.66 12 0.57 13 0.06 2 -0.57 23 0.37 24 0.36 25 0.36 29 0.5 3 -0.57 4 -0.73 5 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 1 2 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00016AEB00000001 > <PUBCHEM_MMFF94_ENERGY> 11.482 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18411702118647347337 10980938 120 18341047514526392957 12932764 1 17968089803373299215 13380535 21 18266748054923650863 13380536 305 18411141324598892103 13922767 16 18339634551848137491 14344429 50 18409735027725600599 17041 49 18338794490610176531 18186145 218 18409446973512938071 18410436 195 18270959021191103962 20339313 130 18341899537095396407 20645477 70 18341608222770890087 20671657 1 18339361967174180917 21524375 3 18049994799168215084 2255824 54 18408887334436171391 23380061 81 18410578392241616505 23532345 12 17775005627202306491 23598291 2 18202556289856354287 6049 1 17749384833106102941 7364860 26 18201718466016467118 7615 1 18059840788883471143 81228 2 17763753087590737274 81539 233 18262511623541690884 88987 49 15984808389948415119 > <PUBCHEM_SHAPE_MULTIPOLES> 239.96 6.61 2.64 0.99 10.05 0.81 -0.09 1.41 -0.44 -3.49 0.08 -0.25 0.08 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 450.407 > <PUBCHEM_SHAPE_VOLUME> 148.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000446 (N-Alpha-ccetyllysine)