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Showing structure for FDB023208 (beta-Leucine)
439734 -OEChem-09032120423D 22 21 0 1 0 0 0 0 0999 V2000 2.7653 -0.2443 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -0.6736 -1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 1.8119 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 -0.6751 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 0.7021 -0.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7895 0.9513 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 -0.8704 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 -0.9234 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -0.0786 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -1.4609 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 0.7316 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 1.9272 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 0.9679 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -1.8529 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -0.8267 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -0.1133 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -0.2616 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.7744 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -1.9545 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 1.7486 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 2.6970 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -0.8975 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439734 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 11 4 10 7 9 2 3 6 13 8 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 2 -0.57 20 0.36 21 0.36 22 0.5 3 -0.99 5 0.27 6 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 9 anion 3 4 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0006B5B600000001 > <PUBCHEM_MMFF94_ENERGY> 5.252 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 15070046678368953826 15310529 11 15140969499097417299 20711978 78 17470753446715062467 20711985 344 18262529078167527572 21040471 1 17976543814549668212 21922407 69 14476950147765079702 24536 1 18040726865344274934 29004967 10 18268716171762125058 369184 2 15841835534023647419 5084963 1 17704076213340198382 > <PUBCHEM_SHAPE_MULTIPOLES> 168.5 3.49 1.35 1.14 1.04 0.59 0.11 -1.05 -0.23 -0.57 0.12 -0.14 -0.37 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 309.818 > <PUBCHEM_SHAPE_VOLUME> 106.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023208 (beta-Leucine)