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Showing structure for T3D2809: Oxycodone
5284603 -OEChem-10201913063D 44 48 0 1 0 0 0 0 0999 V2000 -1.5733 1.1048 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 1.4889 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.2947 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -0.4470 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -1.2626 -0.4685 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6891 0.5030 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8193 0.7378 0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3704 -0.6783 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2549 1.6729 -0.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2628 -0.1639 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.3970 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.5806 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -1.5832 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -1.4385 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -1.4152 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 2.9029 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 2.6614 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -0.0407 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 -2.4759 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.1586 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -0.7697 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 -1.8471 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 -1.2690 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.5354 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 2.2435 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 0.5465 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.4231 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 1.8052 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 1.0451 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -1.3083 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -2.6400 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -2.2707 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -1.7106 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 3.5322 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 3.4647 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.2073 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 -2.7360 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -3.3374 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -2.3246 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -2.9713 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -2.4747 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -2.3020 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -0.8749 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 -1.2086 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 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 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284603 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 0.27 2 -0.68 20 -0.15 21 0.08 22 -0.15 23 0.28 3 -0.57 36 0.4 4 -0.36 40 0.15 41 0.15 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 6 9 11 18 rings 6 11 15 18 20 21 22 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0050A2FB00000001 > <PUBCHEM_MMFF94_ENERGY> 91.5725 > <PUBCHEM_FEATURE_SELFOVERLAP> 57.898 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18191310373052524467 10863032 1 18337115682267217642 10948715 1 17550945231669551808 1100329 8 17255672002721700139 12011746 2 18266457787832361300 12788726 201 18267040370165669222 13134695 92 18343300413709222821 13140716 1 18194104244836198009 14787075 74 18262229036463745542 14866123 147 17905893574300557835 16752209 62 17968937475024315871 16945 1 17755284687551077500 19591789 44 16969709888961585939 20510252 161 18335978653973523618 20511035 2 17325769674074981244 20600515 1 17822841086890152092 20691752 17 17749107777487319545 20905425 154 18412542132688199476 2334 1 18334844031209707245 23419403 2 18193246716082100484 23493267 7 15936415511729328307 23557571 272 18198909111256266310 23558518 356 18338242544263143436 23559900 14 18187652453108059814 2748010 2 17897726698208204467 3060560 45 17702673305164461636 463206 1 18410856534114008263 484985 159 15545207964085275382 495365 180 17842549923455474985 7364860 26 18195810901746558091 81228 2 18195265328998694848 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 5.4 3.22 1.47 4.81 2.01 0.14 -3.79 0.7 -0.6 -0.9 -0.56 -0.11 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1005.441 > <PUBCHEM_SHAPE_VOLUME> 231.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2809: Oxycodone
