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Showing structure for FDB001515 (Sinapaldehyde)
5280802 -OEChem-10201906223D 27 27 0 0 0 0 0 0 0999 V2000 2.7973 1.8736 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -2.6843 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -0.8324 -0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 0.1096 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 0.4422 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 0.9496 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -1.3496 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -0.4140 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 1.3778 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -0.9216 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 0.8885 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 0.1478 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 3.2467 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -3.5736 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 0.7398 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 2.4256 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -1.6256 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 1.9110 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -0.0478 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -0.8676 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 3.5048 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 3.5211 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 3.8391 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -3.4590 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -3.4847 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -4.5921 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 1.7808 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280802 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 3 4 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.28 15 0.5 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.36 20 0.15 27 0.06 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0050942200000005 > <PUBCHEM_MMFF94_ENERGY> 55.8261 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18409448081002427918 10967382 1 18410575058919661922 11471102 20 18410291398010566325 12346645 6 18409165523741762621 12532896 13 18195527219103812468 13140716 1 18337385045293813578 13380536 305 18410859867112806156 13836976 161 18408324388840767887 13862211 1 18266177236806849762 14178342 30 18052809252551151080 14251717 144 18411418380328139359 14415576 193 18407761434830074205 14911166 2 18411149017396502654 15442244 35 17836650725855912921 15477762 27 18339642222564854087 16945 1 18338526231036572808 17134986 127 18190753131243008692 193761 8 18122628529147032306 20645477 70 18335697209678781895 20820808 20 18341048609437280441 21452121 199 17684921415009326922 21499 59 18337949116550385485 21524375 3 18188769569126670072 221490 88 18409175419689440451 2255824 54 18411983533409795007 2334 1 18194686092687549122 23402655 69 18341046338037877765 23530152 11 18339082708326878254 23532345 1 18409731755714745433 23558518 356 17612588239222171784 257057 1 17616811037628893586 2748010 2 18192447457011942618 3060560 45 18410575067683832638 3071541 37 18334863818013302796 33824 294 18408885127207940771 58051976 378 18413386523490552311 6025842 7 18411414004262802287 7364860 26 18411700941651903627 81228 2 17398388014863912034 81539 233 18334011718055708157 8272917 22 18341055108297396269 84936 182 18202001053369369089 9999458 23 18408887334351431462 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 6.58 3.38 0.6 10.35 1.76 0.01 -2.93 -0.49 -3.2 0.01 0.04 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 590.818 > <PUBCHEM_SHAPE_VOLUME> 164.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001515 (Sinapaldehyde)