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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB008899 (Albumin)
6432 -OEChem-09042101123D 11 10 0 0 0 0 0 0 0999 V2000 0.0000 1.4092 1.0818 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.4014 -1.0965 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -1.0243 -1.0873 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -1.0144 1.0936 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 0.5613 0.0048 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -1.0111 1.0959 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 0.5612 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -1.0277 -1.0850 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5953 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.2255 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -0.2255 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6432 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.34 10 1.02 11 1.02 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000192000000001 > <PUBCHEM_MMFF94_ENERGY> 0.3443 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 13595832345481928689 137420 1 9577684719735529348 16945 1 18410855464423291493 18185500 45 18040437680780085066 21040471 1 18339640019177955493 29004967 10 17676493851560480096 369184 2 17603580829139337416 5084963 1 17831294278339586828 > <PUBCHEM_SHAPE_MULTIPOLES> 168.18 2.35 1.26 1.08 0 0.15 0 -0.17 0 0 0 0 -0.12 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 346.074 > <PUBCHEM_SHAPE_VOLUME> 97.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008899 (Albumin)