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Showing structure for FDB011258 (o-Coumaric acid)
637540 -OEChem-09032120303D 20 20 0 0 0 0 0 0 0999 V2000 -1.2361 2.3001 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -1.0232 -0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.0088 0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 -0.0105 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.9907 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -1.3420 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 0.6606 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 0.3084 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.6722 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -0.6709 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -0.4976 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -0.0522 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -2.1479 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 1.4297 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 1.2847 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -2.7083 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -0.9280 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -1.4711 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 2.8431 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -0.7765 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 637540 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.53 10 -0.15 11 -0.14 12 0.71 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.65 20 0.5 3 -0.57 4 0.03 5 0.08 6 -0.15 7 -0.15 8 -0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 0009BA6400000001 > <PUBCHEM_MMFF94_ENERGY> 30.9 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.427 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18413385432437191592 11132069 177 18410288129329386089 12032990 46 18336833095063042323 12932764 1 17749102258353935456 13024252 1 17312824879427019363 13296908 3 18341896311669954594 14144814 61 18334573516899839450 14325111 11 18411418406034581154 14911166 2 18335689569058576223 200 152 17275098414436626895 20201158 50 18201721734365519990 20281407 28 18342742961182188434 20510252 161 18341894069591648417 20528008 55 18342170094059356411 20871998 184 18271811258725049247 22213442 358 18195243540856338543 23402539 116 18343293765532313527 23559900 14 18412539891210857266 2748010 2 18193265519664835849 6333449 129 18411698772909690477 93112 12 18410295787725436854 > <PUBCHEM_SHAPE_MULTIPOLES> 229.35 6.42 1.67 0.64 5.42 0.39 0 -0.88 -0.35 -0.89 -0.03 0.06 -0.02 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 479.408 > <PUBCHEM_SHAPE_VOLUME> 129.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011258 (o-Coumaric acid)