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Showing structure for T3D3480: Atenolol
2249 -OEChem-10042218583D 41 41 0 1 0 0 0 0 0999 V2000 -1.0828 -1.5377 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -2.7555 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -0.8556 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 0.7576 0.6077 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 0.9135 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -0.3845 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.7002 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9474 2.0011 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -1.7113 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 3.1671 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 2.1930 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -0.8953 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 0.4089 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -0.1462 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -0.9980 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.5077 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -0.3440 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 1.1086 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 0.2706 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -0.3029 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 -0.4583 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -1.9104 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 1.9760 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 0.6419 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.9297 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -2.6871 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 3.0392 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 4.1116 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 3.2618 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 3.2197 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 2.0241 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 1.5435 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -2.7640 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 -0.0661 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -1.5997 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 1.0899 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -0.4356 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 1.4167 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 2.0325 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1378 0.4673 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 1.8464 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2249 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 115 216 262 125 52 542 253 133 243 423 353 561 320 8 513 9 68 380 33 205 504 127 558 226 359 301 6 215 474 167 23 165 560 69 290 89 108 396 429 4 211 59 355 227 48 264 78 551 128 336 184 230 255 222 26 7 149 209 97 44 166 201 345 132 15 12 119 54 96 175 82 61 189 145 312 124 477 35 194 385 525 244 275 147 50 555 43 179 2 21 188 532 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.2 19 0.57 2 -0.68 24 0.36 3 -0.57 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 40 0.37 41 0.37 5 -0.8 6 0.27 7 0.28 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 8 10 11 hydrophobe 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000008C900000001 > <PUBCHEM_MMFF94_ENERGY> 39.9034 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.675 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18261951951049704300 10382601 240 17386847205748360778 10646746 165 18412263943366641000 12107183 9 18048310051212988866 12633257 1 15358566084835610017 12670546 56 18335412513065214202 13403585 85 18341609373721807480 13583140 156 17703785972509595630 14251732 17 18200596899916262278 14251764 38 18340772640814988624 14251764 75 17552929429779284265 14466204 15 18409162208533386632 14573314 32 18413110559041388966 15209294 21 18113897143548159464 17844677 252 18339085998846703436 19489759 90 18412261774323832066 20261772 1 17749673995526023844 20567600 75 18131079233926629806 20645477 56 18343026584180597891 20739085 24 16878785977035242074 21279426 13 18269561546544966758 2306618 200 18130516313953674451 23402539 116 18270960249409455910 23557571 272 18271810155050088779 441001 317 18411980269118846017 445580 125 18270128898317470976 5104073 3 18260540122469012896 7808743 9 18411982417024870633 7970288 3 9438243547512215409 > <PUBCHEM_SHAPE_MULTIPOLES> 363.44 11.41 2.69 1.13 11.23 0.69 -0.07 4.53 0.34 -5.04 0.2 -0.23 0.19 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 729.731 > <PUBCHEM_SHAPE_VOLUME> 214.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3480: Atenolol