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Showing structure for BMDB0012457 (7 alpha,24-Dihydroxy-4-cholesten-3-one)
53481410 -OEChem-03232317363D 74 77 0 1 0 0 0 0 0999 V2000 -3.2407 2.5558 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5072 -1.0177 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -1.7860 -1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.4710 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4437 1.4708 -0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8051 0.7924 -0.9328 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1932 -0.2858 0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8136 1.4216 0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2873 -0.5951 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 2.4120 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -1.0032 -0.2092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0303 -1.2841 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 2.3961 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 1.8048 -1.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9969 0.7600 0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1764 -0.2043 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 0.0318 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 1.0962 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0091 -1.7920 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -1.9910 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 0.1766 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 1.7646 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 -2.2401 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 0.0266 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -1.0612 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 -0.1628 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -0.6584 -0.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7597 -1.0600 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 -2.1901 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4674 0.1516 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 2.0767 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 0.2754 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 0.2349 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 2.0311 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -1.3682 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.1521 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 3.4274 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 2.0840 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.9912 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -1.8776 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 2.0634 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 3.4004 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 2.5172 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -0.0585 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -0.5547 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.0919 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 0.4830 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 1.8374 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 0.6288 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -2.6763 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -1.1609 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -2.8685 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 -1.5289 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -2.3631 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 0.8764 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -0.7457 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 2.1458 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 2.6174 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 1.2980 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -2.6928 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -2.9826 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6135 0.7850 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 3.2075 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 -0.9192 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.7261 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 0.1244 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3589 -1.4198 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3908 -2.0588 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 -1.8807 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -2.5085 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -3.0651 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9867 0.4828 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 0.9932 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 -0.0998 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 63 1 0 0 0 0 2 25 2 0 0 0 0 3 27 1 0 0 0 0 3 68 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481410 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 280 120 181 165 224 215 170 260 140 6 244 119 163 169 33 105 37 108 290 217 126 41 54 222 124 81 279 50 243 283 174 167 164 7 86 229 234 216 112 182 194 121 268 66 238 287 16 84 34 11 186 18 188 144 135 233 232 179 184 180 59 275 30 17 87 204 175 85 185 173 285 281 219 200 110 176 117 269 168 240 291 191 104 100 94 69 208 12 71 113 198 288 60 53 225 171 57 63 51 242 46 192 231 161 146 139 278 22 73 58 88 131 83 210 137 115 282 48 230 226 72 10 261 45 77 28 61 148 166 129 254 138 197 247 145 42 40 90 189 116 156 214 150 99 227 127 4 78 196 206 74 44 21 136 92 151 3 202 160 123 14 93 91 236 80 177 207 158 252 183 109 35 49 102 213 36 97 143 134 212 241 155 203 39 62 193 178 52 190 246 266 70 106 96 157 272 263 56 55 89 25 29 209 235 24 249 195 153 103 133 23 284 270 118 114 9 162 251 239 67 47 228 223 259 248 130 64 187 43 101 76 111 245 258 257 132 68 267 95 147 256 201 159 13 199 32 211 172 125 38 19 220 289 75 274 122 205 154 255 141 2 8 98 250 149 237 271 31 253 277 221 276 262 82 107 286 5 265 27 128 273 79 26 264 218 152 65 15 20 142 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.14 14 0.28 17 -0.28 18 0.14 2 -0.57 23 0.06 24 -0.14 25 0.49 27 0.28 3 -0.68 62 0.15 63 0.4 68 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 10 13 rings 6 11 17 19 23 24 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 5 > <PUBCHEM_CONFORMER_ID> 03300FC200000001 > <PUBCHEM_MMFF94_ENERGY> 96.3519 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.015 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11239996763251610630 10076449 9 18411986871174520416 10674148 151 18113336414525730793 11135609 12 18341901787442137692 11456790 92 17560815359560012979 11524674 6 17632858646117989303 117089 54 17316215897878985595 12166972 35 17894634772858409380 12236239 1 16370720422366975069 12616971 3 16272207522150605048 12645989 146 18270958072341221463 12760667 363 18130785650883275164 13288520 33 18187082858291741605 13673619 4 18334858333134655676 13685833 64 18342740719836760506 13690498 29 18113612387184884060 13782708 43 18410289254632078942 14294032 229 17314502635714605541 14341114 176 18341611563875748337 14420673 8 18335704974916733099 14767858 380 14273452583162542308 14840074 17 16988559074848068366 14856354 85 16877947152726860755 14955137 171 18338802320393754809 15064986 266 18201166447630747840 15131766 46 16555637555248307321 15183329 4 18412819167027474106 15352257 5 18334575733409334986 17349148 13 16950556714528707105 18335252 98 18408324394100865098 18608769 82 18333452066452969690 18681886 176 17386004009242165572 18927931 339 18187641436395885903 21130935 74 17916301808982603403 21150785 3 15574714707488879962 21267235 1 18113621209633025217 21623969 137 17988926648479098502 21682296 61 18272934920674121847 21792961 116 18335133155196027255 2297311 6 18186239537347578685 23198884 109 16515406261609951054 23522609 53 18121533299022298333 23559900 14 18409720794853003240 23569917 315 18269838787101727063 3004659 81 18186517714153402736 3178227 256 18060421322512155670 335352 9 18261386742306936773 3383291 50 18410854369481600666 34797466 226 17822013172426612788 4107672 100 17531240613437178613 439807 62 18260268530096472946 5104073 3 18272645740906293704 5265222 85 18187931724392098614 54039377 194 17240775008004268035 59755656 215 18334575728776815915 9896288 288 18340489946631405825 999808 66 18410857659151436847 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 20.52 2.51 1.4 28.21 0.44 -0.12 -13.12 2.71 -0.68 0.46 -0.35 0.01 2.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1251.493 > <PUBCHEM_SHAPE_VOLUME> 338 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012457 (7 alpha,24-Dihydroxy-4-cholesten-3-one)
