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Showing structure for FDB023214 (4-Acetamidobutanoic acid)
18189 -OEChem-03122000303D 21 20 0 0 0 0 0 0 0999 V2000 3.4504 -1.3029 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 0.6813 0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 0.7260 1.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -0.1118 -0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 0.9961 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 1.0375 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -0.1886 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -0.1874 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -0.1712 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -1.4789 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 0.9713 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.9306 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.0759 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 1.9409 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.1676 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -1.1272 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -0.9168 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 -1.5739 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -1.5097 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -2.3162 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -1.3139 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18189 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 17 44 11 47 31 8 46 28 7 23 41 21 13 5 43 16 35 26 39 19 18 6 40 4 38 20 45 30 33 24 25 32 34 15 10 29 36 3 9 12 22 14 27 2 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.06 17 0.37 2 -0.57 21 0.5 3 -0.57 4 -0.73 6 0.3 7 0.06 8 0.66 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 1 2 8 anion > <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> 0000470D00000001 > <PUBCHEM_MMFF94_ENERGY> 5.0219 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 12535356717881999603 10857977 72 18334848433350784156 11127187 94 15357700825029278531 12897270 3 13045940231012290869 12932764 1 16153705371628783116 14390081 3 11095884864988789119 177051 138 18409168835092891575 20211469 26 18341888606614650911 20281407 28 18114180826090509637 20653085 51 8935004788938463421 20711985 344 16371548337838590461 20871999 31 12540985148475485697 21119208 17 12252171979062431491 21293036 1 10953749905865403621 22169311 14 18130791118244566481 22485316 2 18113894970389614239 449060 23 17895196579933564086 528716 315 13912331170068398539 > <PUBCHEM_SHAPE_MULTIPOLES> 183.21 6.33 1.29 0.95 0.9 0.2 -0.08 2.61 -1.44 -0.29 0.11 -0.08 -0.19 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 340.325 > <PUBCHEM_SHAPE_VOLUME> 114.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023214 (4-Acetamidobutanoic acid)