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Showing structure for FDB016858 (2-Furanylmethyl propanoate)
61166 -OEChem-09042108393D 21 21 0 0 0 0 0 0 0999 V2000 -0.7931 0.1182 -0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 0.7415 0.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -1.2733 0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -0.8879 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -0.3756 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 0.9475 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -0.2130 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.8249 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.6494 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 0.0922 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 1.0260 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.7950 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -1.1192 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 1.8209 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 1.1637 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.6961 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 0.4344 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 1.5062 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 -0.2194 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 0.0751 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 1.9065 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61166 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 37 7 20 32 6 27 38 29 4 35 5 9 25 3 17 19 16 34 24 33 2 10 8 28 26 36 23 30 14 21 11 15 18 31 12 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 10 -0.15 11 -0.01 16 0.15 2 -0.28 20 0.15 21 0.15 3 -0.57 4 0.46 5 -0.04 6 0.06 7 0.66 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 5 2 5 8 10 11 rings > <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> 0000EEEE00000001 > <PUBCHEM_MMFF94_ENERGY> 5.0752 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411980303568281072 11062470 55 16225767410936516245 11471102 20 18131351899645730484 12932764 1 18409730672676209083 14325111 11 18409730677039592106 14390081 3 18408600349126825929 15775835 57 17894629244744557266 18186145 218 18201449072751209122 190213 19 16056880238529149855 20201158 50 18201722833977179582 20279233 1 18342740723467264854 20281407 28 9871461045733849149 20645477 70 17917152697711889934 20767249 442 18040992925773089429 21119208 17 17060619988283746757 22485316 2 9079111146725322749 23402539 116 18409721889979427926 23402655 69 17917711288099230572 3248919 1 16487263170211672150 93112 12 18059855073343278303 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 7.72 1.14 0.77 4.15 0.04 -0.03 -1.94 -1.01 0.06 0.08 -0.22 0 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 421.755 > <PUBCHEM_SHAPE_VOLUME> 123.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016858 (2-Furanylmethyl propanoate)