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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022729 (Aminocaproic acid)
564 -OEChem-09032120113D 22 21 0 0 0 0 0 0 0999 V2000 -3.9002 -0.7200 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 1.3278 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 0.4169 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.5537 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 0.2499 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 0.3228 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -0.6705 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -0.4816 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 0.1085 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -1.2109 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -1.2047 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 0.8712 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 0.9359 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 0.9418 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 1.0120 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -1.2906 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -1.3216 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 -1.0852 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -1.1674 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 0.9906 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.0668 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 -0.2210 -0.0720 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 8 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 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 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 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 564 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 23 41 69 4 64 66 11 55 8 65 47 10 53 50 35 2 32 67 62 16 3 39 54 19 17 31 42 24 56 59 5 60 26 63 52 40 33 46 49 12 6 21 29 58 15 45 14 38 57 43 44 34 70 13 61 25 37 20 28 36 18 7 22 30 9 27 51 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 2 -0.57 20 0.36 21 0.36 22 0.5 3 -0.99 7 0.06 8 0.27 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 9 anion 4 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000023400000001 > <PUBCHEM_MMFF94_ENERGY> -1.3271 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18411138035017420362 12932764 1 17274808143372227087 14123238 8 18272369797625393710 14325111 11 18410573963845562642 190213 19 17167865261719869266 20645477 70 17703799063912857806 20719005 15 18410575093622376074 20828058 44 8646768889543393300 21293036 1 17846780715112650586 23402539 116 18411411830798451423 > <PUBCHEM_SHAPE_MULTIPOLES> 168.5 8.23 0.94 0.59 3.82 0.11 0 0.45 -0.27 -0.48 0 0.03 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 303.614 > <PUBCHEM_SHAPE_VOLUME> 108.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022729 (Aminocaproic acid)