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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB004092 (beta-Amyrin)
73145 -OEChem-10181902393D 81 85 0 1 0 0 0 0 0999 V2000 6.8461 -1.3626 -0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 0.9115 0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2163 -0.4916 0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7871 -0.4961 0.6343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9755 0.6598 -0.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4527 0.3937 -0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3736 1.8170 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -0.3309 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.8247 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -0.3197 0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0219 0.3088 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 1.1099 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7333 2.0113 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -1.4040 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -1.9549 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 1.8897 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.6496 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.2402 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -1.1924 -0.6978 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1465 -0.0368 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -0.0007 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -2.0723 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -1.2771 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4259 1.0655 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 -1.3173 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9305 0.1165 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 1.0168 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 1.0105 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.8538 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 -2.1477 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9770 -1.9950 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -0.9721 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -0.0339 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 2.8496 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 1.5050 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 2.4463 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 2.3288 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -0.7399 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 2.5265 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 2.7016 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.2439 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 -2.4524 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -2.3885 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.5845 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 2.9015 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.4212 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 2.6622 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 1.1253 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.7925 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -1.9305 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -1.5840 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 1.0367 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -0.2852 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -0.5159 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.5233 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -1.0490 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 0.0121 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -1.8563 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 -3.1186 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -0.9940 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -2.2915 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 2.0736 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 0.7735 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0279 0.1106 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 0.5137 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 1.1138 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 2.0318 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 0.4792 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 0.8252 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 0.6427 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 2.0968 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 2.8851 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.3585 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 1.8913 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 -1.7136 -2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 -3.1748 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -2.1956 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0710 -2.0363 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6117 -3.0241 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -1.4725 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -1.1723 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 81 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 38 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 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 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 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 55 1 0 0 0 0 21 56 1 0 0 0 0 21 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 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73145 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 0.14 14 0.14 18 -0.29 19 0.28 5 0.14 50 0.15 8 -0.28 81 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 3 11 27 28 hydrophobe 3 25 30 31 hydrophobe 6 10 12 23 24 25 26 rings 6 2 3 4 6 7 9 rings 6 2 3 5 8 14 18 rings 6 4 6 11 15 19 22 rings 6 5 8 10 12 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 00011DB900000001 > <PUBCHEM_MMFF94_ENERGY> 142.5818 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.754 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12607402191886487846 10595046 47 18411138034642880494 11524674 6 16343701041486457143 11545043 162 17346598556200572401 11578080 2 17344335911953284778 12011746 2 17821728342499655775 12107183 9 17763466114902790441 12166972 35 18272373100223649368 12236239 1 18343303660477813980 12516196 113 18411980269266577944 12596602 18 17988924474676961920 12788726 201 18191024508693753152 13533116 47 18270118044792871000 13583140 156 16558746772330678721 1361 2 18409730655887197598 13782708 43 16917066672309235119 14347332 77 18342173371631093341 14528608 73 18259704505889251598 14787075 74 18333733506990378953 14790565 3 17968667007869696692 14840074 17 17458068166011273055 14856354 85 17703794721684622773 14955137 171 17775282772309021328 15082195 135 17751091421207965676 15183329 4 18186520990517221270 15788980 27 18113902632526945713 15799311 1 18200888287356115359 17349148 13 18272374178597550089 17844677 252 17704072897535937880 17857418 61 18409727365577453135 18681886 176 18411415137859959200 18927931 339 17917993893617412039 19958102 18 18187641409887831222 20028762 73 18412820274765682838 20775438 99 17549234370566509511 21033648 29 15195280876910733019 21236236 1 18411139121791956371 21267235 1 18335424595515190515 21424621 283 13840807883643717231 221357 26 18334573538200667500 22393880 68 18114453470683304445 22950370 63 18412263913048636300 23522609 53 18194994926480289660 23559900 14 18262516021752011441 23569914 152 16451460688269161231 23569943 247 18046346332326489682 24771293 8 18335135440831675060 3004659 81 18260268517422294610 34797466 226 17417817287665699296 350125 39 18409729556506906033 3633792 109 18260257560865679917 397830 11 16557885948931029034 4015057 19 18040724700544120913 4073 2 17967822672954192458 4325135 7 18259704480398977526 4340502 62 13912321283154215888 497634 4 18341332210850180765 504579 68 18336536175763516543 5104073 3 18342736295382279320 6086070 43 17845921975800852665 7495541 125 17847057809027696680 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 15.73 2.35 1.6 1.45 0.15 -0.03 5.51 4.19 -0.81 0.02 -0.04 -0.07 -1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1334.683 > <PUBCHEM_SHAPE_VOLUME> 351.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004092 (beta-Amyrin)