Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM059158: SMZ-PtO
133052790 -OEChem-09182610503D 45 48 0 0 0 0 0 0 0999 V2000 5.4123 -1.5863 0.1973 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -2.6414 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 -1.6608 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 2.5547 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 2.7103 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6031 0.4381 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -1.2636 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -0.0747 0.8879 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 0.4467 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7166 -0.7329 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 -1.9391 -0.4967 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 1.5830 0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 1.2779 -1.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -1.4912 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -1.3390 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.7296 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -0.9625 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -1.9437 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -0.8864 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -1.8676 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -0.7302 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 0.4008 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 -0.7655 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 1.1246 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -1.9011 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 1.6720 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 2.2603 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 3.1297 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3959 0.4261 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 4.4914 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -1.3167 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.3020 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -1.6039 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -0.6330 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -2.3521 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -0.4758 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -2.2223 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 -0.0538 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -2.8527 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -1.6109 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 2.4254 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 2.4464 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 5.1744 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 4.5117 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 4.8686 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 29 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 24 1 0 0 0 0 8 38 1 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 23 1 0 0 0 0 10 29 1 0 0 0 0 10 40 1 0 0 0 0 11 23 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 29 1 0 0 0 0 12 42 1 0 0 0 0 13 24 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 25 39 1 0 0 0 0 27 28 2 0 0 0 0 27 41 1 0 0 0 0 28 30 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 133052790 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 61 130 213 153 190 221 204 148 83 223 102 24 140 27 28 131 33 201 108 226 85 155 227 195 39 222 103 127 199 143 225 49 188 43 19 187 207 133 23 203 13 214 70 151 96 147 63 31 76 58 62 150 44 159 224 54 186 115 45 1 5 154 166 216 194 74 146 112 196 104 215 209 47 184 22 165 212 177 129 141 2 124 181 160 95 75 94 137 41 135 12 56 55 217 93 36 220 202 65 128 57 120 171 149 142 68 87 51 25 98 193 132 48 192 118 176 35 210 122 158 34 161 121 38 139 7 52 8 218 29 170 157 80 178 205 91 180 182 208 173 119 114 77 18 206 46 163 185 156 6 219 50 168 109 145 20 30 191 169 183 40 167 82 66 86 79 179 4 200 144 123 116 197 117 53 10 162 134 101 92 71 228 175 138 211 152 90 107 88 97 26 32 111 60 189 110 113 78 99 72 59 67 37 105 164 17 14 64 126 15 9 11 69 42 174 125 81 100 73 84 172 136 21 16 106 198 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 1.45 10 -0.55 11 -0.62 12 -0.49 13 -0.41 14 -0.01 15 0.1 16 0.51 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.17 22 0.4 23 0.43 24 0.43 25 0.16 26 0.54 27 -0.15 28 -0.04 29 0.69 3 -0.65 30 0.18 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.42 39 0.15 4 -0.02 40 0.37 41 0.15 42 0.37 5 -0.57 6 -0.57 7 -0.87 8 -0.7 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 donor 1 12 donor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 13 24 27 28 rings 6 10 12 22 23 26 29 rings 6 14 15 17 18 19 20 rings 6 9 11 21 22 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 308 > <PUBCHEM_CONFORMER_ID> 07EE397600000003 > <PUBCHEM_MMFF94_ENERGY> 64.7804 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.228 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18411422804640566843 10638233 991 18411415129037876943 10673678 19 18130791217529980578 10675989 125 18268708501727092720 10883706 163 18267588992895162001 11070050 100 16950556680179330728 11101153 10 18340480179785909109 11456790 92 17968369062378533250 11524674 6 15140969448443910523 11991303 11 17060333059242176191 12596602 18 18408323289751328075 13167372 99 18413106139298410626 13782708 43 13479135726793025335 146900 427 18040711455012634410 14790565 3 18412261757022727911 14849402 71 18260829324229402268 14933364 13 18343021077663376003 15183329 4 10087642615134423223 15419008 145 18262505989120086024 15840311 113 18410013239007012957 16110190 28 18412824690471299045 16120349 18 18409725180135451205 16760501 71 18409730690072388429 17844677 252 18412829075137295790 20281389 69 18411136914099631911 20691028 202 18342454838181724649 21315764 268 18335698317126515749 21641784 216 16200164187208779250 21792934 111 17749387045425860165 22122407 14 18411427223370552729 249057 3 18272933809111613934 335507 130 18130221665721975359 34797466 226 17989215836763242727 3633792 109 10952056641475448839 397830 11 18187655768506697619 4073 2 18115029722446126610 4093350 32 18060702793230920174 44317340 157 18411704308980363786 44555599 121 18342744000796370001 4625314 4 18411135810794417799 5104073 3 18187363254968319923 5372103 7 15768356405518665552 57091435 61 18265329680818918944 5951187 136 18270972357676826228 68570916 9 18341608269852272671 > <PUBCHEM_SHAPE_MULTIPOLES> 557.02 22.16 3.74 1.09 28.8 4.13 0 6.65 -3.22 -6.3 -0.36 -1.01 -0.28 -1.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1204.543 > <PUBCHEM_SHAPE_VOLUME> 305.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM059158: SMZ-PtO
