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Showing structure for BMDB0062580 (alpha-D-Allofuranose)
21627865 -OEChem-12262200383D 24 24 0 1 0 0 0 0 0999 V2000 -0.3796 -1.2261 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 2.3595 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 0.6297 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -1.8792 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.3567 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 -0.9107 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 0.0645 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6592 1.0665 0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0250 0.4362 0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6803 -1.0281 0.5656 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6567 0.0469 0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5244 -0.9159 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 0.2764 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 1.1169 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 0.8275 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -1.2320 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -0.2289 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.9387 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -0.6015 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 2.9126 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.0472 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -2.7279 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 1.3173 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.5292 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21627865 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 3 12 2 6 13 7 8 9 10 5 11 14 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.56 10 0.56 11 0.28 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 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> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 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 5 1 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 014A03D900000001 > <PUBCHEM_MMFF94_ENERGY> 32.1226 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.969 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 9213573588971419453 12524768 44 18413108385307824088 12716758 59 18261105266581061569 12897270 3 18410575067662577326 12932764 1 17749105578089381256 13024252 1 15864365618288102785 16945 1 18338234838837970346 19973954 147 18411985766946055592 20201158 50 18271806774684142558 20653085 51 17095246890908294589 20871998 184 18202286891868873574 20871998 22 18120662584950073963 23402539 116 18270953541039739845 23552423 10 18260553358988610106 23559900 14 18340763720889893090 241688 4 18410015446171803681 2748010 2 18339359772366602255 3248919 1 17989211421394352586 369184 2 18411703196567769379 5084963 1 17894640244314044750 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 4.49 1.83 0.74 3.12 0.39 -0.05 -1.6 -0.32 -0.63 0.02 -0.2 0.03 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 423.893 > <PUBCHEM_SHAPE_VOLUME> 124.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062580 (alpha-D-Allofuranose)