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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM024222: Fagopyrine
5488537 -OEChem-03252314143D 84 93 0 1 0 0 0 0 0999 V2000 3.2511 1.6726 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -0.3735 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 5.1514 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -4.5721 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 4.6690 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -4.8334 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 4.4029 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -5.3152 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 4.1246 -1.1916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -3.7844 -1.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 0.6186 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -0.7819 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.4975 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -1.2931 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.9917 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.4196 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 1.1298 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -1.6608 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 2.9001 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -2.6865 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 0.2562 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 -1.1551 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 4.2820 -0.0041 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9973 -2.9693 -0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7401 3.3082 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -2.3816 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 2.5232 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.0635 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 1.9320 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.0047 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 3.7976 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -3.2289 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 3.4592 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -3.6226 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 4.1175 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -3.7877 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 0.8413 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 -2.0954 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 5.0746 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -4.4028 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 4.9330 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -5.1880 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 3.0656 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -3.9609 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 5.0775 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -4.3326 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5033 2.2183 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -3.4715 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5829 0.2304 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 -1.8896 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 5.3147 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -2.1782 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 3.0969 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 4.3121 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -4.6015 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 -3.1383 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 4.8747 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 6.1063 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -5.0578 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 -3.6080 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 4.2733 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 -3.2085 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 5.6901 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 3.9527 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -5.5425 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 -6.0770 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 6.1022 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 4.8990 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 -3.5200 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -4.9491 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 2.6462 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -4.1750 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3646 0.0939 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4254 -0.4951 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 0.9728 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -1.1506 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5411 -2.7502 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 -1.9885 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 2.1001 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -0.1608 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 5.3876 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -5.0691 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 4.5555 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 -5.7435 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 79 1 0 0 0 0 2 30 1 0 0 0 0 2 80 1 0 0 0 0 3 31 1 0 0 0 0 3 81 1 0 0 0 0 4 32 1 0 0 0 0 4 82 1 0 0 0 0 5 33 2 0 0 0 0 6 34 2 0 0 0 0 7 43 1 0 0 0 0 7 83 1 0 0 0 0 8 44 1 0 0 0 0 8 84 1 0 0 0 0 9 23 1 0 0 0 0 9 45 1 0 0 0 0 9 61 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 10 62 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 31 2 0 0 0 0 19 33 1 0 0 0 0 20 32 2 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 43 2 0 0 0 0 28 34 1 0 0 0 0 28 44 2 0 0 0 0 35 39 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 36 40 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 37 47 2 0 0 0 0 37 49 1 0 0 0 0 38 48 2 0 0 0 0 38 50 1 0 0 0 0 39 41 1 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 40 42 1 0 0 0 0 40 59 1 0 0 0 0 40 60 1 0 0 0 0 41 45 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 42 46 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 67 1 0 0 0 0 45 68 1 0 0 0 0 46 69 1 0 0 0 0 46 70 1 0 0 0 0 47 71 1 0 0 0 0 48 72 1 0 0 0 0 49 73 1 0 0 0 0 49 74 1 0 0 0 0 49 75 1 0 0 0 0 50 76 1 0 0 0 0 50 77 1 0 0 0 0 50 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5488537 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.53 10 -0.9 19 0.09 2 -0.53 20 0.09 23 0.41 24 0.41 25 -0.14 26 -0.14 27 0.09 28 0.09 29 0.08 3 -0.53 30 0.08 31 0.08 32 0.08 33 0.4 34 0.4 37 -0.14 38 -0.14 4 -0.53 43 0.08 44 0.08 45 0.27 46 0.27 47 -0.15 48 -0.15 49 0.14 5 -0.57 50 0.14 6 -0.57 61 0.36 62 0.36 7 -0.53 71 0.15 72 0.15 79 0.45 8 -0.53 80 0.45 81 0.45 82 0.45 83 0.45 84 0.45 9 -0.9 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 1 donor 1 10 cation 1 10 donor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 10 24 36 40 42 46 rings 6 11 12 13 14 15 16 rings 6 11 12 17 18 21 22 rings 6 11 13 17 19 27 33 rings 6 12 14 18 20 28 34 rings 6 13 15 19 25 29 31 rings 6 14 16 20 26 30 32 rings 6 17 21 27 37 43 47 rings 6 18 22 28 38 44 48 rings 6 9 23 35 39 41 45 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 50 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 986 > <PUBCHEM_CONFORMER_ID> 0053BF9900000001 > <PUBCHEM_MMFF94_ENERGY> 269.0673 > <PUBCHEM_FEATURE_SELFOVERLAP> 112.066 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 162 17543360800867783396 10050765 1 18410855460671565199 102385 1 18410855485924358818 10290309 65 18337670918723697677 10439779 11 18410851024144441472 1100329 8 18266178340475775091 11135926 11 18121492720792686805 11136131 41 18262789800437056370 11513181 2 18200878499510659919 13294257 79 18268137666729823242 14394314 77 17835240043609892105 14790565 3 17905611360256805196 14937079 2 18194118516986505857 15200665 1 17402048293621206986 15320294 125 17683495688664363248 15320467 1 18338517551113441221 15400415 2 17906452487180308553 15439362 3 18410005521020133045 15790856 291 17259354791639678182 15815584 197 17833573540206318151 15890870 6 17759520366939130317 15927050 60 18268712886117399118 17627616 140 18337396048899649380 19611394 137 18116173090470441179 21133410 127 18114739429838949533 21779490 112 17759266359265280572 21796203 349 17761533246354662080 22311459 1 18122624943055146429 23559900 14 18340198596754351977 3383291 50 17402325374872461576 3388396 114 17910095134943184527 3882209 13 17907817951493432207 469060 322 17836376942822498280 5776283 40 18337688485334435244 6700243 42 17627256471846169742 9961470 85 18340753863064743049 > <PUBCHEM_SHAPE_MULTIPOLES> 972.06 13.62 10.98 0.86 1.18 0.76 -0.02 -1.61 -0.19 -14.78 -0.01 -1.11 0.03 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 2287.754 > <PUBCHEM_SHAPE_VOLUME> 483.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024222: Fagopyrine
