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Showing structure for FDB008226 (5-Methylhexanoic acid)
12344 -OEChem-09042103523D 23 22 0 0 0 0 0 0 0999 V2000 3.6791 0.6571 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -1.2379 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -0.0990 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 0.7049 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -0.0949 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -1.3597 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7505 0.7849 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.7118 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -0.0672 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -0.4027 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 1.5992 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 1.0580 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.9954 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.4337 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -1.8484 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -2.0923 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -1.1250 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 1.1106 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 0.2444 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 1.6781 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.9882 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 1.6238 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 0.1334 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12344 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 3 8 9 5 6 7 2 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 2 -0.57 23 0.5 8 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 3 6 7 hydrophobe 4 3 4 5 8 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> 0000303800000001 > <PUBCHEM_MMFF94_ENERGY> 5.3562 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.457 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18201718444541786493 12932764 1 17131826581865145160 14325111 11 18411136939410395775 20201158 50 18413108350890154355 20279233 1 18411700988891450999 20645477 70 18059855004639983558 22485316 2 18408599262283939154 3248919 1 18335415785577027629 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 6.68 1.18 0.67 1.01 0.31 -0.01 -0.26 -0.03 -0.37 -0.07 -0.09 0.04 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 314.85 > <PUBCHEM_SHAPE_VOLUME> 111.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008226 (5-Methylhexanoic acid)