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Showing structure for FDB022916 (3-Methylphenylacetic acid)
12121 -OEChem-09032120223D 21 21 0 0 0 0 0 0 0999 V2000 3.7760 -0.4278 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -0.2210 1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 0.2543 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -0.6579 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 0.0591 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -0.8409 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 1.5324 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.6202 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.7154 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -1.8285 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -0.2054 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 0.9481 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -0.7858 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.8383 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 2.3936 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 0.7758 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 2.7104 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -2.5855 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -2.2829 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -1.5317 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -0.5983 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 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 M END > <PUBCHEM_COMPOUND_CID> 12121 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 13 8 4 18 9 5 15 11 14 3 7 10 6 17 16 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.14 11 0.66 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 21 0.5 3 -0.14 4 -0.14 5 0.2 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 11 anion 6 3 4 6 7 8 9 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> 1 > <PUBCHEM_CONFORMER_ID> 00002F5900000002 > <PUBCHEM_MMFF94_ENERGY> 21.4581 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272649073462784721 124424 183 17559951018285850774 12932764 1 17676205741144237764 13024252 1 15213307387302076093 14128692 85 18041282174424256671 16945 1 18339370669110329341 19422 9 18260554403050856390 20645464 45 17632580409429795068 20653091 64 18116719718787987813 20715346 28 17847057783495087596 20871998 184 18201722864073709999 21040471 1 18123765149054992541 22445834 79 17968657103664056106 23402539 116 18271236137266801861 23552423 10 17971200463196139341 369184 2 18411131407571782697 75552 356 18410857650682828069 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 4.88 1.6 0.88 2.86 0.22 0.11 -1.76 0.62 -1.47 0.04 0.41 -0.03 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 442.367 > <PUBCHEM_SHAPE_VOLUME> 123.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022916 (3-Methylphenylacetic acid)