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Showing structure for FDB022208 (Isobutyrylglycine)
10855600 -OEChem-09232116023D 21 20 0 0 0 0 0 0 0999 V2000 0.7592 -1.0616 1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 1.3183 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -0.1250 0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.2900 -0.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 0.2053 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -0.4565 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 1.6567 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -0.5613 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -0.8233 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 0.1373 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 0.1920 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 2.1511 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 2.2210 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 1.7182 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -1.6082 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 -0.5520 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -0.1234 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.2518 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -1.7438 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -1.0350 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 1.9253 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10855600 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 13 5 8 14 6 9 3 15 7 10 4 11 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.66 18 0.37 2 -0.65 21 0.5 3 -0.57 4 -0.73 5 0.06 6 0.57 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 10 anion 3 5 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00A5A4B000000001 > <PUBCHEM_MMFF94_ENERGY> 11.3784 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 16370731426157511926 10857977 72 16153425073325190903 12932764 1 17895182316294498166 14325111 11 18410293644088317740 14390081 3 18341330071518351021 15775835 57 18270967954496616048 170605 34 18410013277345090148 20201158 50 9007059058418853868 20653085 51 18129397015036862904 21028194 46 18261112980199893806 23235685 24 17022903462485844014 29004967 10 16225767389303469743 3248919 1 18130779096694635990 5084963 1 17821727247488710742 > <PUBCHEM_SHAPE_MULTIPOLES> 183.21 5.23 1.27 0.83 1.12 0.48 -0.02 0.33 -0.37 -0.45 -0.1 -0.02 -0.16 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 345.011 > <PUBCHEM_SHAPE_VOLUME> 114.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022208 (Isobutyrylglycine)