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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB011913 (2-Methoxybenzaldehyde)
8658 -OEChem-09042105383D 18 18 0 0 0 0 0 0 0999 V2000 -1.1766 -1.5899 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.2013 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -0.3340 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -0.1396 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 1.1539 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 2.0585 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 2.2529 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -1.2730 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 -1.6927 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 0.6929 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 1.3291 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 2.9151 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 3.2601 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.2710 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -1.2676 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -1.2679 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -2.7600 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8658 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 3 2 4 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.36 10 0.28 11 0.15 12 0.15 13 0.15 14 0.15 15 0.06 2 -0.57 3 0.08 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000021D200000005 > <PUBCHEM_MMFF94_ENERGY> 34.3625 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17545880894112585167 12716758 59 17908706120712232054 161256 15 18267307710251982325 16945 1 18194401087237217056 18185500 45 18053103109897216671 193761 8 18410574015280038917 20645477 70 17978502358977840919 20871998 184 18201154339179034766 20871998 22 18341905116121127726 21040471 1 17762056536685085410 23552423 10 18261116317431700316 241688 4 18409448076702277017 2748010 2 18411412933998326325 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 2.97 2.57 0.6 0.46 0.82 0 -2.1 0 -0.17 0 0.01 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 402.753 > <PUBCHEM_SHAPE_VOLUME> 111 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011913 (2-Methoxybenzaldehyde)