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Showing structure for BMDB0012165 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol)
25202944 -OEChem-03232317143D 80 83 0 1 0 0 0 0 0999 V2000 6.7474 -1.1527 -1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.2735 2.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 1.0222 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 0.6391 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5458 1.5156 0.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4918 -0.9825 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8121 1.6636 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5084 -0.2629 0.6222 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8368 0.8895 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -0.3075 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -0.2287 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 2.8024 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 3.0498 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -1.0684 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -0.6689 0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3253 1.2679 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 1.6930 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -0.9365 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 1.5880 -0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2270 -0.2608 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -0.6084 -1.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4906 -1.3878 -1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -2.4526 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -2.0331 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 0.4434 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 0.3054 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 2.9207 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 -0.0077 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -1.1904 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1959 -1.6500 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 -2.0837 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 -2.7915 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 1.7747 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 1.5417 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -0.5193 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 0.4087 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -0.8889 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 2.6664 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 3.6459 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 3.4616 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 3.7714 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -1.4971 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -1.9103 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 1.5966 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 1.8258 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 2.7547 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 1.6106 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.0834 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -1.5647 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 1.4594 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 0.3245 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -0.8880 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 -0.9413 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 0.4336 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 -2.4647 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -1.2625 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -3.0285 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -3.0027 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 -2.5044 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 -2.8701 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -2.2208 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -2.0883 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 0.7526 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 -0.4263 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 3.2306 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 2.8425 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 3.7296 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8749 0.8261 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -0.2855 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9744 -1.0451 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -2.0390 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 -0.9158 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 0.8979 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8810 -0.8023 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5345 -2.4903 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 -2.8575 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2986 -1.2403 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8366 -3.0780 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3436 -3.6762 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3485 -2.4895 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 2 26 1 0 0 0 0 2 73 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 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 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25202944 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 82 81 162 47 12 35 116 10 97 87 121 78 54 133 146 40 13 64 102 73 70 86 152 68 63 159 98 21 79 94 109 50 62 153 61 124 22 60 89 57 71 3 113 103 158 77 72 91 147 8 27 125 4 66 161 6 151 18 119 30 65 28 76 154 48 46 53 136 39 106 58 95 11 45 107 67 122 143 84 33 163 41 111 101 99 52 160 117 29 110 56 15 92 7 100 145 118 49 135 14 38 156 36 17 131 69 148 134 139 26 157 31 123 85 130 127 83 34 149 55 23 105 140 88 93 155 44 19 96 2 137 132 150 90 37 120 129 141 108 74 80 104 32 9 51 59 126 16 5 114 142 112 115 128 43 144 75 20 24 42 164 138 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 -0.28 14 0.14 15 0.06 17 0.14 2 -0.65 21 0.28 26 0.66 3 -0.57 5 0.14 6 0.14 70 0.4 73 0.5 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 3 2 3 26 anion 3 30 31 32 hydrophobe 5 19 25 28 29 30 hydrophobe 5 4 5 7 12 13 rings 6 4 5 9 10 11 14 rings 6 6 8 15 18 21 22 rings 6 6 8 9 10 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0180910000000001 > <PUBCHEM_MMFF94_ENERGY> 100.3286 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.108 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18341038684516809464 10076449 9 18201731651624075380 11578080 2 16341989191738783930 11646440 116 17489866029417198040 11963148 33 18335697213679350515 12166972 35 17530969103090627789 12236239 1 15936415494069781320 12730499 353 17775564205079675862 13533116 47 17896880946581434834 13673619 4 18411703206028440753 13685833 64 18342459248975675507 13782708 43 18410573951134630135 13811026 1 18409161139566356685 14068700 675 17821731641768204533 14849402 71 16343131558692359481 15183329 4 16226051076262463723 15510800 12 18042132102352675251 16992779 147 16127232589064728833 18335252 98 18343303673858464822 18608769 82 18342737429158809750 190975 80 18342174496960049683 20105231 36 18060145336029338190 21130935 74 18339638928224887210 21150785 3 15864072092076362079 21267235 1 18343024384608586293 21623969 137 18059853952446491197 21781051 124 18340779207640032246 21792965 20 12974422527676549924 22149856 69 18059869341673223649 2260408 40 16916524570749313669 23522609 53 18046658666026185916 23569914 152 12615796898607784051 23569917 315 18188773838910582682 25222932 49 18410005516286965079 2747138 104 18342178869147216073 3178227 256 18131070458939016163 3383291 50 18334579088232844619 3418910 222 18341058479215078624 404807 78 18041574627464866730 4073 2 18339360756705787153 4093350 32 15267349517857864244 4144715 1 17912089339376019149 4461854 278 18059299859217749879 5104073 3 18057036913477809561 5109719 28 17988632051987155624 5381727 24 18333448734729186914 6086070 43 16008735893082988613 9962374 69 18268705203602990167 > <PUBCHEM_SHAPE_MULTIPOLES> 640.94 21.79 2.97 1.53 29 0.93 -0.17 -16.07 -5.22 4.46 0.02 -1.73 -0.52 2.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1336.272 > <PUBCHEM_SHAPE_VOLUME> 362.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012165 (4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol)
