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Showing structure for CHEM006167: ISOBUTYL 2-FURANPROPIONATE
7733 -OEChem-09042108393D 30 30 0 0 0 0 0 0 0999 V2000 -1.1985 0.7629 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -0.8130 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 2.1937 1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -0.5532 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 0.4520 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -1.8617 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -0.8240 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 1.8752 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 1.5142 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 1.6569 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 0.0665 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -0.5219 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -1.9112 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -2.0363 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -0.1258 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 1.3731 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 0.0352 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -2.5735 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 -2.3305 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.6921 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 -1.5185 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.1026 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -1.2608 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.2912 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 2.9299 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 2.1483 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 1.7044 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -0.0381 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -2.7203 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -2.8804 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7733 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 133 228 207 10 239 195 84 158 119 233 21 48 222 94 61 44 223 117 248 185 247 53 56 55 124 241 232 231 38 45 205 1 242 32 167 47 9 203 144 91 246 90 211 194 235 199 76 5 154 105 121 128 114 57 96 178 120 151 102 63 186 197 164 42 170 81 110 99 3 177 221 122 41 150 15 12 182 244 161 67 183 30 152 73 7 172 4 240 8 79 106 83 190 245 49 107 54 93 142 130 143 17 70 234 104 78 43 25 220 193 71 201 14 174 80 243 175 66 215 35 196 212 125 217 179 34 157 171 74 136 200 131 168 187 198 13 108 87 156 141 16 58 214 227 210 33 68 64 139 72 155 101 189 113 89 127 116 159 153 92 138 147 135 140 208 23 36 69 145 115 229 19 184 22 209 238 39 134 162 192 111 226 6 27 166 160 86 146 18 85 40 123 148 20 218 206 37 82 31 28 59 225 129 249 109 24 118 51 52 60 62 75 163 213 202 98 149 132 188 137 97 230 77 88 216 50 26 219 176 165 180 100 65 181 173 11 112 191 169 237 126 204 103 224 95 29 236 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.66 11 -0.04 12 -0.15 13 -0.15 14 -0.01 2 -0.28 28 0.15 29 0.15 3 -0.57 30 0.15 5 0.28 8 0.06 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 3 4 6 7 hydrophobe 5 2 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001E3500000002 > <PUBCHEM_MMFF94_ENERGY> 10.2107 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18411699846567254843 11067466 332 18340203098144056088 11086676 242 18412256238074070574 11321824 6 17178537984746242050 12382932 28 18201994439045190963 12400797 245 18339071606110724958 12553582 1 18341893034667715823 14251705 54 18408885118328076603 14251711 518 18410849958328452935 14251717 144 18337950203245747999 15375462 189 18340490074957788769 15757776 16 18259984903034853924 20201158 50 18260267481501681099 20291156 8 18409450245740077275 20442098 301 18273214222592611527 20645477 70 18334853970038395519 2255824 54 17977670028363890797 23500284 5 18339362942311072785 8199 65 18337110193119873174 > <PUBCHEM_SHAPE_MULTIPOLES> 270.51 6.15 2.54 1.07 6.3 0.13 -0.11 -3.24 -0.72 -1.08 0.06 -0.32 0 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 540.548 > <PUBCHEM_SHAPE_VOLUME> 161.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006167: ISOBUTYL 2-FURANPROPIONATE
