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Showing structure for FDB031316 (4-Methyl-catechol-1-O-sulphate)
54104170 -OEChem-09282123093D 21 21 0 0 0 0 0 0 0999 V2000 -2.4798 -0.3151 -0.1988 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 0.3745 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 2.4735 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 0.6780 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 -0.2620 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -1.5881 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -0.3746 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 0.1371 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.1906 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 0.9347 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -1.4281 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -1.1723 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -0.6482 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.7546 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -2.4525 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -2.0049 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -0.7756 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 0.1735 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -1.5552 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 3.0674 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 0.4165 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54104170 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.15 15 0.15 16 0.15 2 -0.27 20 0.45 21 0.5 3 -0.53 4 -0.68 5 -0.65 6 -0.65 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 6 7 8 9 10 11 12 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> 9 > <PUBCHEM_CONFORMER_ID> 0339906A00000001 > <PUBCHEM_MMFF94_ENERGY> 30.2472 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18262808346042699108 11401426 45 18410852153562532650 11471102 20 18409444799763510173 12032990 46 18411427219502943746 12897270 3 18407757027834587874 12932764 1 17313373543949949155 14128692 85 18060414750521096362 14325111 11 18336829796116397016 14993402 34 18201719539615957470 15775835 57 17894631439610378683 16945 1 18335703810795511722 17844478 74 17603311431826953837 18186145 218 18113614595087983868 193761 8 17618227647187778042 20201158 50 18334295348831876618 21293036 1 18260553337830304286 221490 88 18120099630406448635 23402539 116 18412822465704736894 23402655 69 18337381639944007989 25 1 18187359879403203379 2748010 2 18121232123667864994 5084963 1 17676768793976251475 528886 8 18410290289697864682 8809292 202 18187372072588900099 > <PUBCHEM_SHAPE_MULTIPOLES> 242.04 5.69 1.69 0.85 0.63 0.6 0.21 -1.28 1 -0.17 -0.18 0.3 -0.08 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 491.814 > <PUBCHEM_SHAPE_VOLUME> 141.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB031316 (4-Methyl-catechol-1-O-sulphate)