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Showing structure for FDB022283 (Pimelic acid)
385 -OEChem-09232116113D 23 22 0 0 0 0 0 0 0999 V2000 -4.9033 -0.6385 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -0.6423 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 1.3684 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 1.3740 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -0.7050 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 0.1560 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.1631 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -0.6835 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.6921 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 0.1466 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 0.1533 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.3594 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -1.3520 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.8295 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 0.7960 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 0.8044 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.8320 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -1.2696 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 -1.3710 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -1.3312 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -1.3243 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -0.1067 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -0.1189 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 385 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 29 4 72 8 71 9 7 75 38 59 51 57 47 68 30 32 17 61 64 70 36 11 14 15 62 40 2 76 74 43 25 46 23 16 49 34 58 65 19 13 5 50 54 60 69 3 67 28 66 73 27 10 77 55 6 24 12 39 20 21 45 37 22 44 48 56 26 18 52 31 35 41 53 33 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 10 0.66 11 0.66 2 -0.65 22 0.5 23 0.5 3 -0.57 4 -0.57 8 0.06 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 10 anion 3 2 4 11 anion 5 5 6 7 8 9 hydrophobe > <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> 0000018100000001 > <PUBCHEM_MMFF94_ENERGY> 4.0376 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.638 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18411700988891360038 13081056 2 18410573998110491932 14123238 8 18113056047339001239 14325111 11 18410855455907216423 17834072 33 18342173414264385183 17834076 25 17385726898242130886 20645477 70 18130230350456973806 20719005 15 18410573989451810114 23402539 116 18130498673937258133 23402655 69 18272933821510634076 42788 4 18410855464423168071 77779 3 18410575084668477103 > <PUBCHEM_SHAPE_MULTIPOLES> 202.9 10.73 1.07 0.58 0.16 0.25 0 0.71 -0.04 -0.01 0 0 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 378.704 > <PUBCHEM_SHAPE_VOLUME> 126.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022283 (Pimelic acid)