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Showing structure for FDB000499 (2-Acetyl-3-ethylpyrazine)
61918 -OEChem-09042102043D 21 21 0 0 0 0 0 0 0999 V2000 -1.8499 -1.6034 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 0.3696 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 1.6292 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -1.8147 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -0.3304 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 0.2883 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -2.2765 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -0.4565 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 1.7104 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 0.1550 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 2.3292 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -2.2664 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -2.1969 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -1.8928 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -3.3702 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -1.9599 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 2.2735 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 0.9101 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 0.6065 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -0.6301 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 3.4067 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 14 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 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61918 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 9 13 6 10 14 12 3 11 4 7 8 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 0.06 11 0.16 17 0.15 2 -0.62 21 0.15 3 -0.62 4 0.14 5 0.17 6 0.4 8 0.42 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 hydrophobe 6 2 3 5 6 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 7 > <PUBCHEM_CONFORMER_ID> 0000F1DE00000002 > <PUBCHEM_MMFF94_ENERGY> 29.0021 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18195243540703455413 12423570 1 14224273957434385789 13380535 76 18191294082394577267 16945 1 18410578409041826961 17990270 104 18409163346261882867 193761 8 18267305318240385744 20201158 50 18408315597063818103 20645477 70 18339350955680335679 20871998 184 17624970534919868710 21040471 1 17690561205284894904 23552423 10 18335991903842071796 23559900 14 16470643721969205774 241688 4 18050847710805966176 2748010 2 18265616665689752062 5084963 1 17626112210288685273 66348 1 18411704270225197230 81228 2 17762907562990754410 > <PUBCHEM_SHAPE_MULTIPOLES> 210.54 3.3 2.66 0.65 1.34 0.55 0.01 -1.47 0.41 -1.34 -0.12 0.1 -0.05 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 432.028 > <PUBCHEM_SHAPE_VOLUME> 121.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000499 (2-Acetyl-3-ethylpyrazine)