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 CHEM005316: DIAMYL KETONE
13561 -OEChem-09042103173D 34 33 0 0 0 0 0 0 0999 V2000 -0.0376 -1.4535 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -0.2954 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.3214 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 0.5795 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 0.5619 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 0.5244 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 0.4976 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -0.2230 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 -0.3786 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -0.3651 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3540 0.4316 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 0.4420 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.9016 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -0.9997 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.9320 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -1.0209 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 1.1797 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 1.2586 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.1649 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 1.2394 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 1.1115 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 1.2354 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 1.1000 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 1.2010 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -1.0737 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -0.9820 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -1.0524 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 -0.9839 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3771 1.1128 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 1.0250 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -0.2337 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 1.1125 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 1.0472 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 -0.2249 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13561 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 205 130 245 97 197 136 99 8 135 219 76 179 117 186 138 15 172 7 98 3 204 126 50 170 4 26 238 13 61 228 24 234 105 230 125 155 181 123 150 169 65 74 218 64 237 95 173 66 101 244 199 178 184 217 91 140 159 57 115 216 185 5 229 166 32 243 41 188 104 233 6 29 37 63 77 231 175 30 48 51 9 148 112 52 39 62 174 11 131 2 44 224 94 42 194 36 111 53 43 236 160 34 210 113 88 28 227 167 153 215 22 10 93 187 18 176 12 165 223 85 151 139 38 49 232 40 154 100 211 35 56 144 116 225 239 147 162 103 157 183 20 149 19 118 241 122 177 96 16 71 137 92 25 145 119 213 193 134 163 240 58 102 180 14 212 67 70 191 214 161 31 208 17 110 192 235 203 127 156 141 152 60 109 107 132 182 168 171 45 81 90 164 129 195 82 189 206 120 158 207 59 21 83 33 196 68 221 222 114 209 80 23 226 202 86 106 55 146 69 198 143 124 142 200 87 27 47 79 108 54 72 128 46 75 84 121 242 190 78 133 89 220 73 201 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 4 0.06 5 0.06 8 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 4 2 4 6 9 hydrophobe 4 3 5 7 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000034F900000001 > <PUBCHEM_MMFF94_ENERGY> -1.5421 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 11401426 45 18342175574442926847 12091667 2 18409167714939597753 12714333 28 18411136931047346981 13533116 47 18339637846542124426 14123238 8 18411699880779170228 1420 363 18409736161849933747 14251718 22 18410573993741398730 15048467 5 14706929549049780100 17834072 33 18131067168788462396 17834076 25 18410292514469720773 187816 3 17275106132550951626 20645477 70 18129947763226099806 20767249 13 9799691501945698084 20767249 213 17894914044437496020 23402539 116 18059851783709572549 23521765 1 18341894095129102828 366044 4 18410856568456999810 42788 4 18410855464423259012 4463277 17 18411136935126367729 8209 1 18411981364330082212 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 15.85 0.91 0.61 0.45 0.13 0 -1.96 0.85 -0.01 -0.01 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 432.575 > <PUBCHEM_SHAPE_VOLUME> 156 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM005316: DIAMYL KETONE
