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Showing structure for T3D2808: Entacapone
5281081 -OEChem-09042100263D 37 37 0 0 0 0 0 0 0999 V2000 3.5447 -1.8498 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -2.8600 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 -0.4871 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 2.9856 -0.2512 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6739 1.9434 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 0.4415 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.9379 -0.2175 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0221 -1.0688 -2.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 0.4450 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7392 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -0.7591 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 0.2001 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 2.4857 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.5150 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -0.7074 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5300 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.6879 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -1.7047 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.7014 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -1.6911 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 -0.4881 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -0.9068 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -0.3445 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 1.3971 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 1.6024 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 2.3316 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -0.7624 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 0.9789 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 0.1924 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 1.9277 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 2.6810 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 3.4492 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.4035 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.6010 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -2.6458 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -2.6736 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -1.3637 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 36 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 22 3 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 5281081 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 20 18 11 6 23 3 15 22 14 8 19 7 12 24 9 5 4 16 13 2 21 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.3 11 0.62 14 0.03 15 0.08 16 -0.18 17 -0.15 18 -0.15 19 0.13 2 -0.53 20 0.08 21 0.08 22 0.49 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.52 5 -0.52 6 -0.66 7 0.91 8 -0.56 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 acceptor 6 14 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 13 > <PUBCHEM_CONFORMER_ID> 0050953900000001 > <PUBCHEM_MMFF94_ENERGY> 63.202 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.683 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18115591581641066818 10608611 8 18411134748998368969 10646746 165 18407760343807712320 11595378 159 17095791140453146816 12107183 9 17756414977104505402 12166972 35 17023466485733414607 12236239 1 17313100856297205555 12403259 118 18340757247909948064 12403259 415 18201999979996322840 12507557 5 18343584070708811136 12596602 18 15864361275823446176 12633257 1 18041267803970502176 13583140 156 18341611538021476982 13911987 19 17060338573879839360 14251764 38 18410576188512658237 14289901 80 18261674869407377498 14341114 176 18409453570266031240 17492 89 18408604768570052994 17980427 23 17967540098486862398 20645477 56 18335704910391587449 20645477 70 17274549715586010582 21033648 29 17604132758022580925 21709351 56 18272649082290193892 23227448 37 18410571790866521597 23402539 116 18336822091172239671 23557571 272 18412834594138304317 23559900 14 18341046299240942210 3472631 163 18336263445045158957 351380 180 18411979191371997096 3545911 37 18411140229634913072 4214541 1 18408321077315370504 474 4 17313108578880245736 5104073 3 18335136453862832162 9709674 26 18341616979818998071 > <PUBCHEM_SHAPE_MULTIPOLES> 408.46 10.92 2.6 1.16 5.3 1.12 -0.72 1.99 -0.02 -2.12 0.19 0.63 -0.35 1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 850.423 > <PUBCHEM_SHAPE_VOLUME> 230.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2808: Entacapone