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Showing structure for FDB015786 (Sagittariol)
101603339 -OEChem-09042107563D 56 57 0 1 0 0 0 0 0999 V2000 4.8844 -1.5431 -1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 -1.7584 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 1.1531 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6574 -0.1289 -0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2208 0.1645 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1999 2.2390 0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5713 1.3189 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 2.5560 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -1.0051 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.7598 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -1.0702 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 1.7141 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 0.5324 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -2.3335 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 3.5517 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -2.1751 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -0.3085 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -1.0386 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -0.7183 -0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6895 0.4418 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -1.3464 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8095 -1.0050 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -0.7527 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 1.8375 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 1.6356 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.9660 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 3.2773 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 3.0478 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -1.2617 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -0.4631 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 1.6378 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 0.4545 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 2.2531 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 0.9288 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 2.4449 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 1.4314 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -0.2812 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 0.7471 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -3.0012 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -2.8216 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 4.0330 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 4.2622 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 3.3994 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -3.0216 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -1.2221 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 0.0203 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -1.6625 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 -0.0302 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 0.8472 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 1.2615 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 0.0981 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -2.1819 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -1.5112 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -1.3966 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -1.5470 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -0.1946 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 53 1 0 0 0 0 2 19 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101603339 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 19 16 177 171 90 252 58 264 138 136 152 133 266 267 204 203 43 17 129 164 248 220 45 114 18 150 61 187 74 284 176 123 240 119 275 116 178 84 70 89 5 276 271 158 50 239 118 283 193 153 49 197 37 23 235 167 256 273 9 85 186 166 234 14 94 199 209 95 226 83 169 244 53 48 20 189 265 192 148 31 88 211 261 130 191 174 231 34 124 162 11 212 206 68 163 75 207 66 92 71 147 121 115 137 218 54 122 157 250 98 255 55 140 64 175 120 230 173 279 128 63 103 208 165 183 101 102 35 146 51 38 15 96 237 73 26 243 13 151 33 87 233 254 28 205 25 195 107 149 190 3 12 246 125 238 242 81 112 47 247 10 196 46 274 277 223 170 145 59 131 52 257 161 65 76 106 113 144 82 40 227 143 141 8 69 156 117 72 62 160 241 268 200 272 7 184 263 36 249 22 86 259 67 172 57 262 219 232 159 202 215 251 29 188 225 236 217 44 253 127 104 269 139 105 134 179 32 30 27 280 42 282 126 93 79 132 168 210 135 2 4 60 258 100 278 99 1 109 281 142 180 260 216 56 181 155 194 78 108 270 222 111 24 221 41 224 39 201 213 228 182 91 198 97 21 154 6 80 245 185 229 77 214 110 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 11 -0.28 14 0.14 16 -0.29 18 0.42 19 0.42 2 -0.68 21 -0.29 22 -0.3 44 0.15 5 0.14 52 0.15 53 0.4 54 0.4 55 0.15 56 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 6 3 4 5 6 7 8 rings 6 4 5 9 11 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 060E580B00000013 > <PUBCHEM_MMFF94_ENERGY> 72.3232 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.559 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18124604338763349976 11578080 2 18190721107555802453 12035758 1 18264200499625498424 12403259 327 14189564269357809022 12506688 2 18408037407789687057 12553582 1 18412539890762945131 12596599 1 17917717950031421639 12633257 1 17918280861382677015 12788726 201 18122897630201709249 13134695 92 18341888645206384309 13140716 1 18263360459772878170 13533116 47 18125720339070969443 13544653 18 18410290328558389397 14178342 30 17977929208386407720 14787075 74 18410005572785742808 15375462 189 18411139138766097243 15527383 91 18410301306911289329 16945 1 18267579293940297656 17357779 13 18333456430181570274 1813 80 18060151928518819796 200 152 18333733489974130794 20645477 70 18270385187917051679 21041028 32 18341060661484797729 21250096 35 18411410683789033911 221490 88 18335983155173063947 2255824 54 18197214969510782613 23419403 2 18193244513112297028 23557571 272 17986107418644071484 23559900 14 18187358848326475845 23598288 3 18051129190230715699 25147074 1 17827077304104275786 2748010 2 18044666531829656514 2838139 119 14562824278397004350 2871803 45 18334006168852453662 3323516 105 18187929520921031347 3737641 26 18197790907440610342 458136 41 17903926904422761933 7970288 3 18272365343687364526 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 8.62 3.04 1.49 5.08 1.72 0.26 -5.71 1.25 -0.87 -1.03 0.58 -0.04 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 893.426 > <PUBCHEM_SHAPE_VOLUME> 256 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015786 (Sagittariol)
