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Showing structure for FDB112364 (Mannitol)
6251 -OEChem-09232116053D 26 25 0 1 0 0 0 0 0999 V2000 0.5166 1.3302 -1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -1.3358 -1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.0186 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 1.0310 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -0.1186 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 0.1020 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 0.4748 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6047 -0.4724 0.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9649 -0.2560 -0.0037 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9614 0.2601 -0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1762 0.6728 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -0.6693 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 1.1123 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -1.1051 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -0.9551 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 0.9595 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 1.3426 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.2728 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -1.3300 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -1.2845 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.7909 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -0.8010 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -1.7939 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 0.4178 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -0.6503 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 0.6793 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6251 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 9 18 6 8 12 15 17 3 4 7 5 16 11 13 10 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.28 11 0.28 12 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 0000186B00000002 > <PUBCHEM_MMFF94_ENERGY> 27.6641 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.928 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18335423460667702855 11062470 55 15574712499601305235 12932764 1 18339062861419945556 14325111 11 17989211412545896697 14993402 34 18410573998036359774 15775835 57 18411982464020967169 190213 19 18410294722436319330 20201158 50 16225765207528629336 20279233 1 15719114643011042913 20281407 28 15068623790168821256 20645477 70 17604416402110737403 22485316 2 17095237033852731682 23235685 24 17917709106260904599 23402539 116 17060333020434345565 29004967 10 17167865257530475024 5084963 1 18407760352455766633 57812782 119 15770057228628787236 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 6.63 1.1 0.94 0.03 0 -0.04 -0.01 -0.53 0 0.09 0 0 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.123 > <PUBCHEM_SHAPE_VOLUME> 131.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112364 (Mannitol)