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Showing structure for FDB012172 (2-Hydroxy-3-methoxybenzoic acid)
70140 -OEChem-10201916073D 20 20 0 0 0 0 0 0 0999 V2000 2.6133 -0.5679 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -1.8684 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.3651 0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 -1.6027 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 0.2142 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -0.5170 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 0.1335 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 1.5961 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 1.5154 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 2.2466 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -0.4443 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 -1.0705 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 2.1919 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 2.0290 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 3.3222 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 -0.2474 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.7603 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -1.6136 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -2.1778 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 -0.0861 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70140 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.63 12 0.28 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 0.09 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 11 anion 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000111FC00000001 > <PUBCHEM_MMFF94_ENERGY> 45.3941 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18334298630281518036 11206711 2 18261387789382216612 12032990 46 18409737252613559739 12524768 44 18264765648121918624 13380535 76 17832134292660286696 14128692 85 18411703205236961628 161256 15 18410006658948569828 16945 1 18338224951860334017 17990270 104 18265893746888473498 193761 8 17760369185742144546 20645477 70 18122050164667327543 20871998 22 18413108355475090118 21040471 1 17904199574463035409 2334 1 18265330801393582241 23552423 10 18262234533536496805 23559900 14 17982445998396998550 241688 4 18409727344118772344 2748010 2 18336537317549791381 5084963 1 18272649060451276008 528886 8 18410287004158575035 63268167 104 18339080509583223649 7364860 26 18127692849328834048 > <PUBCHEM_SHAPE_MULTIPOLES> 223.48 4.15 2.07 0.69 0.13 0.57 -0.03 -1.71 -0.36 0.12 -0.14 0.14 -0.05 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 470.641 > <PUBCHEM_SHAPE_VOLUME> 126 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012172 (2-Hydroxy-3-methoxybenzoic acid)