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Showing structure for CHEM005642: ETHYL LEVULINATE PROPYLENEGLYCOL KETAL
221634 -OEChem-10091915343D 32 32 0 1 0 0 0 0 0999 V2000 -1.8918 0.7401 -0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -1.2739 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 0.3206 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -0.8306 1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -0.6625 -0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2559 0.8963 -0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3135 -0.8218 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -0.1770 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -1.3238 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -0.1505 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 2.2993 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 -0.2784 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.2808 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 0.9813 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 0.6911 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -1.8841 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -0.3726 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 0.0991 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -0.4623 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -1.3295 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.7896 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.3695 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 0.9178 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -0.6179 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 3.0318 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 2.4203 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 2.5427 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 0.7869 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -0.7621 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 0.9694 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 0.4973 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 2.0208 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 221634 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 220 242 196 230 159 153 107 126 21 258 160 178 263 32 273 265 202 53 184 264 79 150 241 233 140 256 147 104 76 120 48 209 18 231 74 40 252 10 211 4 158 266 271 6 253 210 244 61 54 193 268 176 67 232 201 198 63 254 225 247 123 8 212 217 45 200 57 205 208 145 257 248 197 80 188 7 274 206 164 269 121 162 262 72 221 171 88 151 119 251 84 125 19 31 132 87 203 62 50 227 124 259 172 12 272 37 170 35 238 130 245 24 66 36 246 3 216 16 131 13 240 218 17 47 83 68 204 1 139 243 234 180 214 60 179 129 9 43 11 30 215 85 81 26 154 138 95 156 69 20 194 222 127 155 168 38 267 15 224 112 133 173 142 189 58 91 77 152 22 236 90 109 34 128 219 136 98 116 144 65 39 163 70 223 177 101 161 207 102 190 100 28 97 86 105 25 226 169 229 49 157 141 93 110 199 255 2 103 122 117 44 94 237 137 143 195 78 261 23 14 191 187 27 175 146 75 135 185 149 33 82 46 52 42 249 64 51 96 192 260 165 174 183 148 92 29 228 213 89 167 56 118 186 55 73 239 71 166 182 41 235 106 270 111 114 181 59 108 99 113 115 134 250 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.56 10 0.06 12 0.66 13 0.28 2 -0.56 3 -0.43 4 -0.57 5 0.56 6 0.28 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 4 acceptor 5 1 2 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000361C200000005 > <PUBCHEM_MMFF94_ENERGY> 23.8957 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.339 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 17846208990572822080 10680689 15 18130790109238611582 11132069 177 16008753497911133011 12251169 10 17530972384223763771 12346645 44 18113899360041493226 124424 183 15339123450727973278 12500047 106 17632570557091517742 12932764 1 17988912397086636962 13024252 1 17967526892185197359 13214271 11 18333169479247975727 13897977 58 18334862727081105389 14445660 50 17967814924854081144 17041 50 17275378837568415080 17834072 32 18192994807761059941 18186145 218 17530960290007438334 1986462 14 17346316046189672830 200 152 17458898353330631039 201361 129 18187362087132399458 20325693 3 17846782935447186679 20621476 91 12974466546537675840 20645477 56 17989490735712395541 20645477 70 16371823206950111826 20871999 31 17703219715098748503 21061003 4 15647055979663421445 21119208 17 12535630457479944977 22485316 2 10519992547781509220 23402655 69 18342740715605278604 23403322 49 9223227438317837665 23559900 14 16415480480963334658 26918003 58 11746935403783483573 4175511 318 17703790331542399829 58051976 100 17417808508251477710 6049 1 16414057784892564010 633830 44 18259705606102506126 76465 3 8213559087775722361 > <PUBCHEM_SHAPE_MULTIPOLES> 264.64 9.34 1.55 1.13 11.54 0.59 -0.05 4.38 -0.26 -1.8 -0.24 -0.01 -0.38 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 518.305 > <PUBCHEM_SHAPE_VOLUME> 160.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005642: ETHYL LEVULINATE PROPYLENEGLYCOL KETAL
