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Showing structure for FDB000836 (Zierin)
441473 -OEChem-12282200433D 39 40 0 1 0 0 0 0 0999 V2000 1.0121 -0.5516 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 1.4922 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 0.7852 1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 -1.5695 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 2.7078 0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -2.9269 -1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -2.8963 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 3.2546 -2.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 0.5623 0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3194 -0.9439 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2318 1.3059 0.7202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2056 -1.2410 -0.6353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1679 0.8654 -0.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8782 -2.7297 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.1250 -0.8133 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1850 0.4008 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.9253 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 1.0781 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 2.3150 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -1.5931 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 0.4104 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 -0.9252 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.9559 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -1.3584 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 1.1553 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -0.9175 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 1.1962 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -3.1001 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -3.3231 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 0.2897 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 -1.2133 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 2.8624 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 0.4631 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -2.3855 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -1.4498 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.1161 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 0.9300 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 -1.4340 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 -3.1978 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 19 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441473 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 118 17 137 151 72 64 29 74 36 138 101 45 113 34 141 9 87 105 62 33 30 149 119 4 82 90 26 145 148 152 65 51 116 115 21 85 10 13 95 76 150 128 93 114 80 140 14 73 18 102 38 103 15 124 139 147 3 130 68 107 143 71 22 39 144 89 19 50 88 57 133 154 11 94 12 96 78 69 24 44 120 47 70 86 117 60 67 104 146 131 48 125 132 127 108 7 84 110 91 2 53 58 37 8 52 121 81 92 111 35 142 79 66 43 25 83 6 42 41 129 153 136 97 20 122 28 46 61 54 23 109 55 63 112 27 134 59 106 98 49 5 123 77 126 32 100 99 56 31 75 135 16 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.62 16 -0.14 17 -0.15 18 -0.15 19 0.36 2 -0.56 20 0.08 21 -0.15 22 -0.15 3 -0.68 30 0.4 31 0.4 32 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.68 5 -0.68 6 -0.68 7 -0.53 8 -0.56 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 1 9 10 11 12 13 rings 6 16 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0006BC8100000001 > <PUBCHEM_MMFF94_ENERGY> 56.3504 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.112 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 17916307310793264850 10675989 125 16461902608717261292 11370993 70 18131354111422396283 12363563 72 17531252811265462329 12553582 1 18115887324435694583 12633257 1 18271253728898873899 12714826 92 18044107764768179997 12892183 10 18059590074383335425 13140716 1 18343304772884659498 13583140 156 17461125886942850520 14178342 30 18341343287654992915 14223421 5 18411983524835730223 14790565 3 18125166184910266936 1813 80 17749964357243535933 19049666 15 18049440340238654437 19141452 34 18410016533542113547 20600515 1 16805884134034571893 21673915 165 18200313350143787011 21756936 100 16844439613390814824 22182313 1 18342447103034937988 23557571 272 18042407924070950492 23559900 14 18343866601883486145 2748010 2 18194680363111466868 5104073 3 18272932721883228962 6049 1 18266183824837782588 6287921 2 18270415990969064494 633830 44 17203607090963506024 7097593 13 18129398041634410353 81228 2 17822293440565096413 9709674 26 18265322920096907053 > <PUBCHEM_SHAPE_MULTIPOLES> 406.68 8.31 3.33 1.48 1.36 0.24 0.17 2.58 -3.82 -0.51 1.68 -0.63 -0.6 1.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 851.511 > <PUBCHEM_SHAPE_VOLUME> 225.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000836 (Zierin)
