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Showing structure for FDB021958 (Isohomovanillic acid)
160562 -OEChem-09232116213D 23 23 0 0 0 0 0 0 0999 V2000 -3.2768 -0.4208 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 2.0848 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 0.0558 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -0.1190 1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -0.0594 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.0655 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.0808 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -1.3166 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -0.2934 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 0.9638 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -1.4337 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -0.0111 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -0.5968 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 1.0207 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -0.7313 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 2.0635 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -2.2129 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -2.4162 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 1.8259 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 0.2449 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 -1.5341 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 -0.6433 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 0.0067 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160562 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 7 13 5 12 11 9 6 4 14 10 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.08 11 -0.15 12 0.66 13 0.28 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.53 23 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.2 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 12 > <PUBCHEM_CONFORMER_ID> 0002733200000001 > <PUBCHEM_MMFF94_ENERGY> 37.1895 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411704287711008637 11127187 94 8430306970062496401 11132069 177 18202571687245434183 11769659 78 16443063949800305595 12119455 92 16773795878966617734 12251169 10 18411134766515692140 124424 183 17894908555769985119 12932764 1 17703782605212745462 13581323 91 18409727370130954598 13764800 53 18129103325178814321 14350558 41 16081098107597159259 15219456 202 17988366949272425790 16945 1 18412830204755620135 18186145 218 16773800272908078374 19422 9 17894912885001956978 200 152 15430033270940459210 20510252 161 18272373040146666136 20645464 45 17632578253424790838 20653085 51 14333119819116091802 20871998 184 18411699863694292421 22445834 79 17967803925843873314 23402539 116 18342728637835391903 2748010 2 18124325908590709663 369184 2 17489297590432223126 53812653 166 18130788897788906177 81228 2 17484495069756012046 > <PUBCHEM_SHAPE_MULTIPOLES> 244.06 6.15 1.39 1.06 2.39 0.35 0.34 -0.35 2.42 -0.92 -0.2 0.13 -0.14 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 506.014 > <PUBCHEM_SHAPE_VOLUME> 140.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021958 (Isohomovanillic acid)