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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2933: Mesoridazine
4078 -OEChem-03112017523D 52 55 0 1 0 0 0 0 0999 V2000 -3.7885 1.5288 0.3425 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 -4.4356 0.1586 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.1906 -4.4215 0.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -0.6396 -0.8963 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7851 0.7363 0.4676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -0.2192 0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4853 1.0568 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.0650 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 0.8759 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -0.8714 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 0.3789 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 0.4316 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -1.8455 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -0.3412 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 2.0713 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -0.1088 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 2.5426 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -1.6857 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 2.9755 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 -1.1808 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -2.7472 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.8652 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -2.4946 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 4.2875 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 4.7337 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -4.5580 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -1.0199 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 1.3352 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 1.9014 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.8389 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -0.8100 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 0.1542 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 1.8233 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 -1.1511 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -1.7026 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 1.1681 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 0.1596 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.3740 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 1.2901 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 -2.6663 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 -2.1942 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -1.6464 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -1.9389 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 2.7112 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 -1.0025 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 4.2334 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 -3.3053 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 4.9580 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 5.7528 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -4.4594 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -5.5386 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.7791 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4078 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 111 77 76 58 112 40 12 119 87 122 65 118 33 91 103 37 68 104 74 32 101 125 36 66 92 34 83 102 116 35 4 110 100 99 128 117 60 11 81 80 31 26 75 123 64 7 19 52 107 97 82 113 94 67 98 86 28 39 69 45 24 49 108 89 10 44 9 90 3 73 43 50 53 79 6 95 17 41 5 25 38 13 114 21 42 51 106 15 63 8 71 109 22 48 61 78 30 93 70 88 62 2 59 72 46 16 20 47 18 120 105 85 14 84 56 115 27 29 126 54 57 96 121 124 55 23 127 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.2 10 0.27 12 0.37 13 0.27 14 0.1 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 0.24 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.5 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 cation 1 5 cation 6 1 5 14 15 16 17 rings 6 14 16 18 20 21 23 rings 6 15 17 19 22 24 25 rings 6 4 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 00000FEE00000001 > <PUBCHEM_MMFF94_ENERGY> 76.1827 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18122064200219400504 10319926 262 18267003000615056906 10411042 1 18264490774789776827 1100329 8 18120372318507630843 11014199 57 18050850223351628931 11056379 131 18409737244582768500 11069576 57 16758018204999663103 11833330 49 18335136531061797673 12173636 292 18192428576114416996 12553582 1 18194137427732271727 12788726 201 18260266369558657040 13140716 1 17979358891187963843 138480 1 16392114388838946321 14251757 5 18264225710751014750 14508225 48 18267292304816273517 14725015 67 18267875994582217982 14790565 3 17907583523693886305 14844126 61 18334849541520750098 14910302 57 18341052909263669236 15042514 8 18408047325122589241 15230672 131 17975419010941609246 15927050 60 17980758243494873861 15961568 22 18191302891837562980 20600515 1 18270697479125894165 20693207 138 17987537922100561646 20775438 99 17046221008225953039 21033648 29 18197208162241528184 21796203 349 17540291990451382370 23366157 5 17323230888957452681 23557571 272 18413390921611299608 23559900 14 17764299944401998787 283562 15 18340765928176276185 3298306 158 17691972561618982286 3882209 13 17477734228496524254 4280585 95 18193825175198986786 4409770 3 18261940882728753693 5265222 85 17976849522470543390 532947 4 16969982567623890718 7399639 24 18127958905932245216 9709674 26 18272093794658921598 9981440 41 18046908182298134865 > <PUBCHEM_SHAPE_MULTIPOLES> 526.94 9.03 6.92 1.08 14.68 0.57 0.2 1.13 -0.83 -7.49 2.21 0.65 0.44 1.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1094.26 > <PUBCHEM_SHAPE_VOLUME> 301.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2933: Mesoridazine