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Showing structure for T3D4756: Triamcinolone
31307 -OEChem-09042101133D 55 58 0 1 0 0 0 0 0999 V2000 -1.3375 0.0962 -1.2736 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -0.2426 -1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 2.2020 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -2.6450 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -0.0665 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 2.3657 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 0.1425 -1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 0.1441 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9009 -1.0723 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4911 -0.9496 0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2080 0.3235 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1071 -0.3467 -0.3999 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1313 1.3799 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -2.2789 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 1.5986 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2109 -1.8281 0.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6837 0.4614 0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3170 -2.2209 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 0.3682 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -2.1032 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -0.8625 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 0.4498 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 0.7302 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 1.6279 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -0.9583 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 1.9108 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 1.5388 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 0.2347 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -1.1386 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -0.8539 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.2794 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 2.2842 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 -2.5050 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -3.1726 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 2.3493 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -1.9541 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -3.0856 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -2.4310 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 0.4671 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.4491 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 1.2867 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -2.0716 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -3.0074 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 0.5602 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 0.0819 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 1.7635 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 2.6202 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 -0.7572 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 2.8791 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 -3.5619 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -1.9135 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 2.5028 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 2.0825 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 2.4163 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 1.8891 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 16 1 0 0 0 0 4 50 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 55 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 15 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 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31307 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.34 11 0.34 12 0.34 15 0.28 16 0.28 17 0.28 2 -0.68 20 0.14 21 -0.28 22 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 50 0.4 51 0.15 54 0.15 55 0.4 6 -0.68 7 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 12 14 16 rings 6 10 11 17 18 20 21 rings 6 17 21 24 25 27 28 rings 6 8 9 10 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00007A4B00000001 > <PUBCHEM_MMFF94_ENERGY> 97.2415 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.17 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17846780740703054850 10498660 4 18335425672633882464 10863032 1 18412271618362468266 10906281 52 18201171983479361625 11370993 70 18333732428911558283 11961588 58 17967803973220258737 12011746 2 18413102870796584879 12236239 1 17917990546983423813 12403814 3 17385439929743656151 12553582 1 18338817631540409728 12788726 201 17917433056081519265 13224815 77 18272654532297711282 13533116 47 18059571356758038531 13782708 43 14979690874894542492 13911987 19 18269283515863229444 14787075 74 18342461499195842312 14790565 3 17978798913574035361 15196674 1 18409731733591127379 15238133 3 14923941215396220695 15375358 24 18333733515643564986 15788980 27 16805042934402761456 16752209 62 18190739735186693073 16945 1 18261684739463587771 17349148 13 18411129221449143083 18608769 82 18261394516282456755 19862831 5 18336827503063043731 200 152 17846774101401045923 20511986 3 17968644021278022666 20645477 70 18271524191537421502 20715895 44 18113892711263457037 20775438 99 17195400473919046335 21033648 29 16515683291670278229 221357 26 18341321220445277053 22393880 68 18264480707555227055 23558518 356 17912658912153375312 23559900 14 18340207384859215938 296302 2 17894629257982841483 3004659 81 18261952943012822802 3286 77 17274248448930254490 34934 24 18260826024887241386 350125 39 18337117886091726115 3633792 109 18337665313875369901 474 4 17386295414700170780 5104073 3 18259709977529836099 5283173 99 18262511494740541045 59755656 215 18409732821061937302 9709674 26 18339932519409951294 > <PUBCHEM_SHAPE_MULTIPOLES> 533.74 11.17 2.47 1.37 0.6 0.51 0.28 -2.74 -4.11 -1.39 0 0.61 -0.23 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1164.122 > <PUBCHEM_SHAPE_VOLUME> 290.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4756: Triamcinolone