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Showing structure for FDB003087 (1-Pentadecene)
25913 -OEChem-09042103243D 45 44 0 0 0 0 0 0 0999 V2000 1.2562 -0.4786 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 0.3579 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 0.4047 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -0.4694 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -0.3770 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 0.3083 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 0.4467 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 -0.5564 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 -0.3227 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 0.2898 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 0.5658 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 -0.5347 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9311 -0.2594 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6761 0.3029 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6170 0.3221 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.0159 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -1.2320 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 1.1108 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 0.9055 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 1.1550 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 0.9546 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 -1.2588 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.9793 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -1.1641 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -0.8900 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 0.7880 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 1.1150 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.9265 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 1.2593 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -1.0691 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -1.3304 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.8382 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -1.1011 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 0.8319 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 1.0494 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 1.2999 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 1.1246 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -1.1325 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 -1.2462 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9834 -0.9784 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 -0.8124 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8079 0.3927 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 0.9180 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4974 0.9456 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5280 -0.2773 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 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 10 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 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 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 15 2 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25913 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 134 113 87 131 246 221 88 133 24 159 53 21 187 195 98 160 168 214 22 231 138 18 224 212 151 260 5 238 118 143 136 111 176 3 156 191 157 13 225 135 239 45 56 112 250 90 46 162 245 69 34 255 73 43 49 139 50 146 80 114 29 211 31 237 42 27 202 33 216 48 68 47 16 171 55 95 167 57 248 10 164 30 72 74 179 197 40 219 251 63 110 4 60 130 196 232 132 259 141 39 78 230 203 61 177 76 9 201 226 180 106 92 100 206 186 261 144 244 184 99 91 252 213 70 104 105 169 25 257 94 52 28 66 240 2 14 67 228 192 12 170 6 54 103 120 249 222 116 185 11 123 262 207 205 217 152 44 86 235 37 258 124 173 26 247 263 140 82 77 190 102 174 142 122 126 38 115 149 51 145 220 181 64 23 85 189 96 193 165 223 59 84 137 71 19 83 148 204 17 256 163 234 108 79 93 128 20 107 153 129 101 62 81 65 183 58 210 109 194 41 209 75 125 241 175 89 158 243 154 32 242 229 117 161 215 208 199 218 182 7 236 97 36 166 254 119 198 178 147 127 172 150 200 15 253 188 121 155 35 227 233 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 12 0.14 14 -0.29 15 -0.3 43 0.15 44 0.15 45 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 13 hydrophobe 1 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000653900000001 > <PUBCHEM_MMFF94_ENERGY> -1.5037 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17704075118714368755 11638347 137 16298381341300624954 12091667 2 18113898265658094031 14123256 10 18333731316694077868 14251764 18 18408882923398880193 14251764 46 17346881147805437238 14428016 248 18261119577528753668 17834076 25 18410573989446418439 18006028 8 17060620001295379368 20621476 8 18411417301980066420 21095086 128 13479131297969587065 22224240 67 12468639438977566864 232437 2 18334576845278207490 23521765 1 18341894095139574414 246663 6 15213301919497257424 28498 318 14333413337376344156 33684 2 18410855460128168290 4325135 7 18410292510238128740 59567204 34 18041272163980052029 59682541 35 13551476977033904548 67123 10 18410574002331320335 8209 1 17775003492450469108 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 30.78 0.79 0.67 3.92 0.01 -0.02 -1.82 -2.36 0.02 0 -0.36 -0.01 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 548.934 > <PUBCHEM_SHAPE_VOLUME> 200.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003087 (1-Pentadecene)
