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Showing structure for BMDB0000206 (N6-Acetyl-L-lysine)
92832 -OEChem-09232115433D 29 28 0 1 0 0 0 0 0999 V2000 2.1698 1.5766 -1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 1.6641 0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -0.1291 1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -0.0365 -0.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -0.8812 0.5577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -0.8868 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -1.2309 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -1.6411 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -0.4928 -0.2078 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1599 -1.4065 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 1.0127 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 0.4921 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 1.9595 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 0.1868 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -1.1022 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.9850 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -2.3142 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -1.3639 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -2.7166 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -0.7477 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -2.0314 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -1.6925 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 0.5756 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -0.4588 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -1.8897 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 2.2700 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 2.5323 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 2.1603 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 2.5468 -1.0882 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 10 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 9 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 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 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> 92832 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 72 10 84 73 54 29 4 27 88 13 86 23 66 67 55 50 5 70 60 35 78 19 32 63 76 31 85 3 9 51 87 25 44 79 16 21 43 71 6 47 46 34 28 57 75 15 49 82 30 83 7 38 24 20 91 69 17 42 90 68 58 53 22 48 2 41 74 11 77 37 18 92 61 40 89 80 14 36 12 62 81 45 33 56 26 39 65 8 64 52 59 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.65 10 0.3 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 9 0.33 > <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> 00016AA000000001 > <PUBCHEM_MMFF94_ENERGY> 6.7979 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 18272655632036198731 11715629 250 18201716309821513263 12162725 195 18340199782107641247 122479 349 18410015420866268691 13897977 13 18335148604905612229 13922767 16 18341889676114215994 15775835 57 18342461477499433548 17041 49 18335692828627627658 177051 138 11241963785042482579 17802600 8 18411973642232182525 17834072 32 18270680849376871657 18186145 218 17989212537811679423 19107657 162 10737286848608582593 20233049 118 18059286570139574888 20279233 1 13686297989019888870 20281407 28 8070024467456018663 20621476 13 16535948115298806069 21524375 3 18341894069881915431 21652331 79 18411702110384363017 6430166 295 18341046328788300098 8199 26 18339364187720031428 9882013 296 15430327995696203447 > <PUBCHEM_SHAPE_MULTIPOLES> 239.96 8.14 2 0.93 2.03 0.54 0.01 2.84 -1.51 0.13 0.08 0.07 0.11 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 449.974 > <PUBCHEM_SHAPE_VOLUME> 148.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000206 (N6-Acetyl-L-lysine)