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Showing structure for T3D2480: Amitriptyline
2160 -OEChem-09042101083D 44 46 0 0 0 0 0 0 0999 V2000 2.9255 -2.2076 -0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 0.8302 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 1.0834 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -0.2046 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1607 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.8189 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -0.6335 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 1.1871 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -1.1310 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.8064 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -0.5987 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 3.1390 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -1.5144 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.8854 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -1.9499 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.4823 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.8236 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -1.9393 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 3.1981 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -3.3271 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.0103 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 0.4715 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.7845 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6791 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 0.1451 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -2.1774 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.7073 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 0.1291 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.2408 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 3.6448 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -1.8748 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.4238 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -1.6988 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -2.8521 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -1.8028 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 4.8465 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -2.6188 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 3.7338 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -4.2337 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -3.1198 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -3.5570 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -1.2456 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.6031 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -0.2228 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2160 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 17 13 12 16 6 8 10 18 15 19 5 11 7 4 14 9 1 2 21 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.81 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.14 20 0.27 21 0.27 26 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.06 5 -0.14 6 -0.14 7 0.03 8 0.03 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 6 5 7 11 13 16 18 rings 6 6 8 12 14 17 19 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000087000000003 > <PUBCHEM_MMFF94_ENERGY> 74.9208 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.311 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 16830947123537269006 11244481 83 18337109080739018751 12788726 201 17833265329047328426 12841375 5 18338520870811898776 13149001 5 18045472293221558021 13533116 47 18268438013524183651 13681431 1 18412265060005325616 14790565 3 17684924705202526973 14863182 85 17398121933277544995 15475509 8 18124875664852944957 16945 1 18267300022329120401 1813 80 17988095412554905150 18915476 22 18196637700167882733 19765921 60 12973892532447312919 20600515 1 17900231171000550584 20645476 183 17186727113448952600 21330990 113 16912843254831448093 22182313 1 17605259874201525671 22907989 373 18049731715568806294 23419403 2 17826194589181763388 23557571 272 18265040341836100362 23559900 14 18116145761271113469 2748010 2 17677878206041831871 3729539 64 18119547659260069236 4921388 177 17764874589683417782 57262259 84 18123193402781728062 576247 118 18341044121233021794 59554788 248 17467325139115447509 6442390 28 17188140526771882635 7364860 26 18266458904586992945 81228 2 18053092922361515080 84936 31 18127400370434537712 > <PUBCHEM_SHAPE_MULTIPOLES> 427.19 5.97 4.24 1.78 3.2 2.35 0.27 -6.79 0.8 -4.59 -0.12 -0.19 0.3 1.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 915.899 > <PUBCHEM_SHAPE_VOLUME> 234.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2480: Amitriptyline