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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for FDB004195 (5-Dehydro-avenasterol)
157009870 -OEChem-03242319433D 80 83 0 1 0 0 0 0 0999 V2000 -5.6578 -3.7101 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 2.5399 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7002 2.2407 1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6782 1.0387 0.8395 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4678 1.0933 -0.4928 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5222 -0.0753 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2956 1.4715 -0.0976 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6055 2.4355 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -0.1622 0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4808 1.1939 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 1.9695 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 1.0005 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 1.4326 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -0.1869 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -1.4471 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 3.9777 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 1.6873 -0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3802 -1.3698 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 0.2595 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -2.6269 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -2.6939 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7348 0.9089 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 1.2868 -2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -0.6008 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -1.3224 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -2.3351 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 -1.0759 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 -3.4717 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -1.7404 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 -1.7177 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 3.1262 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 0.1116 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 2.0314 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 0.4889 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 2.5227 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 3.3031 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 0.7423 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 1.2595 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 0.3009 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.2729 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 2.9070 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 1.9289 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 0.9358 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 2.0855 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 0.4283 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -1.1107 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 -0.1692 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -1.6423 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -1.4358 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 4.1126 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 4.7061 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 4.2536 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 2.7366 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 -1.4417 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1642 -1.2140 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 1.2650 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -0.4332 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 0.2158 -2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -2.5800 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -3.5629 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -2.9708 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 1.0677 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 1.3353 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 0.4328 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 2.1264 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 1.0138 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -0.8581 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -0.9869 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -4.5470 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -2.8141 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.3536 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -3.1472 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 -4.2754 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -3.9048 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -2.5046 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -0.9321 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -1.3347 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -0.9909 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -2.0427 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -2.5685 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 70 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009870 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 60 233 16 171 51 163 6 58 198 206 19 222 137 11 203 108 177 104 169 93 75 229 95 14 113 196 141 89 155 84 94 156 204 166 81 193 44 174 39 90 72 165 143 219 234 97 91 207 9 121 56 182 111 29 153 151 173 73 48 178 22 215 110 40 87 123 216 79 181 160 43 15 194 33 88 202 150 144 67 54 213 228 27 107 74 92 53 76 224 70 24 69 136 146 77 223 205 176 211 185 17 122 1 117 138 195 63 50 179 149 65 161 115 128 20 41 23 25 142 157 220 183 131 103 159 106 192 180 210 118 28 147 10 124 98 78 119 109 52 59 116 186 158 134 62 135 61 197 102 32 85 37 26 105 164 145 130 8 2 162 46 127 12 133 125 168 100 5 49 99 167 13 30 190 148 34 175 237 18 140 21 154 112 64 231 235 36 126 132 184 139 38 120 45 214 232 42 31 82 57 209 66 212 129 86 201 7 152 188 83 218 55 221 189 35 47 236 217 170 114 71 200 238 96 68 101 187 208 191 230 172 4 226 199 227 80 225 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 21 0.28 24 0.14 25 -0.28 26 0.14 27 -0.29 30 0.14 69 0.4 71 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 17 22 24 25 26 hydrophobe 5 2 3 7 11 13 rings 6 2 3 4 5 8 10 rings 6 4 5 6 9 12 14 rings 6 6 9 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 095BC7CE00000003 > <PUBCHEM_MMFF94_ENERGY> 100.1714 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.971 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18341343218861656558 10074138 170 17559123059981479169 10498660 4 13263221377193339053 105312 117 9006760009016203856 10928967 22 18334860510915430370 11387372 6 17270060306456609686 117089 54 18340219560438158543 11763715 3 18192737599887636020 11796584 16 18262787484964483944 12107183 9 18270135539012495049 12422481 6 17988374654180211699 12633257 1 15267335236727516666 12892183 10 14476963384691353301 13103583 49 17845951666160228921 13583140 156 17487611064814612729 13782708 43 18116151246340489731 13965767 371 11671794744961232488 14068700 675 18187359896852195400 14114206 34 15864340325278360581 14848178 5 18413103948749006226 14950920 106 16486402175920328138 15163728 17 9439406864819998688 15320291 9 17617371127151004738 15475509 35 17983862456513605099 15475509 8 17240195548386335165 15510800 12 18341886390106077838 15513586 35 13396333713412775658 16728300 4 18130794486364811215 1813 80 18408044022013449224 19319366 153 17480584180015808773 193927 3 18340484478810730324 20764821 26 18191894329681175074 20775438 99 17319847657430454731 20775530 9 18411975879794482790 21315759 227 18264477417636788558 21344244 181 17024027258618874771 21458453 9 17415246646813108554 21585480 29 17345171476355919686 21756936 100 9583222964643053464 25222932 49 17984141727871120686 2838139 119 8358257021271901530 312425 54 17703231689810649930 345986 75 17773610488648944411 3472631 163 9294473589186180115 392239 28 14476963359121528622 4015057 19 14996582655083726270 44062 13 18187077317768118685 46194498 28 17386852896743428325 463206 1 18261115187776485890 469060 322 18188494566950485114 474113 269 17846777447597892855 484985 159 18194403282018324421 56633871 153 18270974435860865047 613672 6 18268974441415696582 6201320 221 17915164936184206103 70251023 43 17898289657173690069 7970288 3 18339931411503730318 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 13.83 4.18 2.21 8.54 0.91 -0.37 17.12 -1.42 -0.22 0.54 1.12 -0.36 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1260.426 > <PUBCHEM_SHAPE_VOLUME> 349.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004195 (5-Dehydro-avenasterol)
