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Showing structure for FDB000941 (1H-Indole-3-propanoic acid)
3744 -OEChem-09032120243D 25 26 0 0 0 0 0 0 0999 V2000 -4.5293 0.5921 -1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 0.4409 1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -2.0073 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -0.7824 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 0.0893 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -0.3922 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -0.7043 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -2.0644 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.0688 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 1.4816 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -0.1731 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 2.0271 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 1.2106 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 0.3510 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 -1.1985 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.4738 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -3.0126 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 0.7480 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -0.9521 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -2.8054 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 2.1328 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -0.8079 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 3.1004 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 1.6555 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 0.8511 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3744 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 3 6 5 15 9 14 1 7 12 8 13 10 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.66 17 0.15 2 -0.57 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.5 3 0.03 4 -0.18 6 0.18 7 -0.15 8 -0.3 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 14 anion 5 3 4 5 7 8 rings 6 5 7 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00000EA000000002 > <PUBCHEM_MMFF94_ENERGY> 18.8394 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.67 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18333731312626041853 10980938 120 18411979143837173943 11031198 65 18408891736661345502 11471102 20 18411135822903586668 11543360 7 15841551928616706912 12251169 10 10881402032352502425 12654215 9 18408604755990176884 12730499 353 18333734602924574531 13380535 76 18410011069748016722 13705890 14 13686300192459307432 13922767 16 18410289220625489280 14251717 144 18413385419251349551 14415576 193 18408605859395994965 14897335 6 18341046410387494922 14911166 2 18341061769855021574 15219456 202 18261118495128014003 15279308 100 18265622168086216068 15442244 35 17981894042456866833 15775835 57 18341896328585917581 16945 1 18341626923031817434 18186145 218 18341899601329878397 20606313 2 18410854347979623484 20645477 70 18339355254588976095 21499 59 18411980303631402719 21524375 3 18336823212005625602 21639500 275 18412536626471417725 22289505 5 18264758875259634901 231179 274 18040427793733747053 23402539 116 18272363217994121644 23402655 69 18342736304193902301 23557571 272 17458070361372147813 25 1 18410858771679893810 2748010 2 18052834816692102106 276578 36 16443058400591581688 3060560 45 18343018874339891950 4047638 21 18333453148805274960 4072396 5 18336812123117265074 77492 1 17560806489761150523 81228 2 17470157523860087363 81539 233 18259703402167143498 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 7.29 1.87 0.83 7.3 0.35 -0.02 -3.07 -1.16 -1.49 0.03 0.61 -0.08 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 584.131 > <PUBCHEM_SHAPE_VOLUME> 150.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000941 (1H-Indole-3-propanoic acid)