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Showing structure for FDB001404 (Indole-3-butyric acid)
8617 -OEChem-09032120173D 28 29 0 0 0 0 0 0 0999 V2000 -5.5155 0.6399 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 0.4321 -1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -1.9183 -0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -0.6629 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -0.9029 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 0.0603 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -0.2618 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.6026 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -2.1095 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 -0.0220 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4369 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 0.0447 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 2.0975 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 1.4101 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 0.3586 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.1198 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -1.5678 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 0.6451 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -1.0452 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -3.0870 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -0.9321 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.7882 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.6383 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 1.9883 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -0.4896 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 3.1592 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 1.9429 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 0.8974 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8617 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 25 38 7 27 36 40 42 17 24 45 28 18 44 39 10 1 37 31 8 47 21 11 29 12 43 34 26 46 13 30 33 15 16 9 32 3 14 41 5 22 4 23 6 19 20 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.65 10 0.06 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.66 2 -0.57 20 0.15 23 0.27 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 0.03 4 0.18 5 -0.18 8 -0.15 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 15 anion 5 3 5 6 8 9 rings 6 6 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000021A900000002 > <PUBCHEM_MMFF94_ENERGY> 18.3642 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.67 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17459461170388064677 11471102 20 18412548704130333728 11796584 16 13901367892441590476 12654215 9 18409453600594611360 12730499 353 18335148591825791755 14251717 144 18343022172721553554 14911166 2 18342189873111761430 16945 1 18127998432505272162 17834072 33 18272086119884419735 18186145 218 18341057383997164419 18915474 69 17132110260392057695 20606313 2 18411703183936107536 20645477 56 18040439897647880595 20645477 70 18341618074909070911 212847 35 18040998436305885384 221357 26 18340204094740297949 22289505 5 18338230453972221621 22892500 29 18410573998379329068 231179 274 18040432209123625240 23402655 69 18272654562299191717 23557571 272 17750248031306695539 23598291 2 17558566715676682459 25 1 18410858784702017282 2748010 2 17839200824286044442 3060560 45 18272655636431568654 341906 21 15864062136241826853 4028521 119 18260263040996198301 4047638 21 18259988179994550602 4072396 5 18410565181418086594 42 15 9007061270875332163 43658 37 18199463444893193400 474 4 18336267937274923745 5281201 14 18338518517576041725 543358 83 18198912413632124609 81539 233 18260830410281069586 8272917 22 18201445714382358279 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 9.19 1.86 0.95 12.2 0.23 -0.1 -4.04 -2.2 -1.93 0.03 0.52 -0.04 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 621.403 > <PUBCHEM_SHAPE_VOLUME> 163.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001404 (Indole-3-butyric acid)