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Showing structure for FDB008545 (2-Acetylpyrazine)
30914 -OEChem-09042104073D 15 15 0 0 0 0 0 0 0999 V2000 -2.2928 1.2183 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -1.1883 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.0465 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.1218 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 1.1832 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -1.1533 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -1.2455 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -0.1088 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 2.1833 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -1.7351 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -1.7392 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -0.8905 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -2.2373 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -0.1556 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 30914 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 0.15 14 0.15 15 0.15 2 -0.62 3 -0.62 4 0.4 5 0.42 6 0.16 7 0.06 8 0.16 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 2 3 4 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000078C200000001 > <PUBCHEM_MMFF94_ENERGY> 22.508 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.301 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339631321705625130 12897270 3 18337951293956119839 14325111 11 18410856589794413312 16945 1 18266459986839662470 18185500 45 18339923701593757050 19973954 147 18410014333907207333 21040471 1 18338797935157909188 23402655 69 18268695135798780533 23552423 10 18333454231026387142 2748010 2 18411136926541318302 29004967 10 18410013212910005370 5084963 1 18271811271224510785 > <PUBCHEM_SHAPE_MULTIPOLES> 169.38 3.59 1.48 0.59 0.87 0.01 0 0.27 0 0.04 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 348.902 > <PUBCHEM_SHAPE_VOLUME> 97 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008545 (2-Acetylpyrazine)