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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2786: Methylphenidate
4158 -OEChem-03112017143D 36 37 0 1 0 0 0 0 0999 V2000 0.2042 -2.1333 0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -2.7833 -1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.6427 -0.3159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 0.2183 0.0339 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5386 -0.5031 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.4113 -0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7572 0.1638 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 1.6585 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 2.3066 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 0.2663 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -1.9122 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 0.7493 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 0.3781 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 1.3708 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.9995 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 1.4958 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -3.5068 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 0.1181 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -1.5509 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -0.5040 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -0.3014 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 0.0096 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 -0.3004 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 1.8142 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 2.1416 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 1.7366 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 3.3617 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 2.2862 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 0.6496 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -0.0075 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 1.7511 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 1.0961 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 1.9781 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -3.9885 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -4.0278 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -3.5413 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4158 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 32 24 31 14 49 17 30 39 19 51 34 45 13 9 11 41 42 26 7 20 37 27 4 36 33 44 16 35 40 18 38 6 48 10 8 29 21 25 52 50 12 2 3 15 23 22 46 28 43 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.57 26 0.36 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 4 0.27 6 0.2 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 6 10 12 13 14 15 16 rings 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000103E00000001 > <PUBCHEM_MMFF94_ENERGY> 33.3157 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18412540999017839093 10922049 32 18411707586034940766 11578080 2 11983202641268361197 12532896 13 18338514243904318222 12788726 201 17537733465812068146 13132413 78 17617090313793228182 13294875 104 18128802071998635144 13538477 17 17751638990603554108 13878862 14 17689429391989729989 14178342 30 18334585611944736097 14787075 74 18057318612178083833 15309172 13 18261109690323776661 15490181 7 18343010090967974591 15775835 57 18413388734939903649 15906896 17 18192433193299426270 16945 1 18129089198862150316 17980427 23 17407924749437572813 18186145 218 17846227656374206768 201361 129 18266183824848416361 20510252 161 18267872863745140281 20600515 1 16820750759296398752 20645476 183 17968100888330046412 20671657 1 18124032334564486137 20711985 344 18050561047851860866 21069387 34 13695874765958571177 21501502 16 18124594185402113369 21524375 3 18412263917417352822 23402539 116 18271796969289812164 23419403 2 17402674705631994618 23526113 38 17774183244049625830 23557571 272 17908151228376174388 23558518 356 17980185706298501080 25 1 17988371390089469268 2748010 2 18340215115230311997 276578 36 18334293167230804136 305870 269 18336821992181971121 3071541 236 18190173684003282602 43471831 8 18335135380274163523 5104073 3 18049735023406131881 57177213 63 18335425608357261021 6138700 20 18050858719725790774 633830 44 18273215278991471405 68419 9 17485323921139529391 7364860 26 18054508006642727527 77492 1 17459182040104515044 81228 2 17978780538969920742 81539 233 18334573491214392669 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 5.83 3.14 1.21 1.08 3.21 0.07 -4.87 0.04 0.54 0.84 -0.77 0.38 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 691.966 > <PUBCHEM_SHAPE_VOLUME> 188.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2786: Methylphenidate