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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000624 (Fisetin)
5281614 -OEChem-10201901033D 31 33 0 0 0 0 0 0 0999 V2000 -0.5692 -0.7563 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 2.7213 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 3.0029 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 -2.7210 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.7346 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -0.9056 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 0.3635 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 0.6811 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -0.5768 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0303 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 1.6305 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 1.8729 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 0.8034 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.7226 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -0.1978 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.0571 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.6047 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.3441 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.5127 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -0.3724 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -0.6001 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 1.7759 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -2.7057 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -0.1324 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 0.1175 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.2424 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -0.4387 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 2.4278 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -2.4547 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -1.2665 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -0.6940 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281614 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.16 10 0.03 11 0.09 12 0.47 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 31 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.05 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 15 16 19 20 21 rings 6 8 9 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 211 > <PUBCHEM_CONFORMER_ID> 0050974E00000001 > <PUBCHEM_MMFF94_ENERGY> 63.3231 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.705 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197191691463025650 11046707 91 18409165524084290187 11370993 144 16916795041429104491 11543360 7 15574712534293567507 11552529 35 14619643787438718685 11796584 16 18053666872396607318 12236239 1 17676205732828356282 12363563 72 18338520845390468915 12553582 1 18335422383079402043 12788726 201 18187641337300532121 13140716 1 18339079393340139273 13288520 33 18410009940308579395 13862211 1 18410289242354007383 14386348 63 17917992754818192534 14790565 3 17763186834971878929 15196674 1 18337951294098693961 15961568 22 18336260267091762604 16752209 62 18261386724325207555 16945 1 18409726227938926049 17138139 8 17532082985083390723 17349148 13 17385719171601143218 17492 89 17907293605117387543 17804303 29 18412823599249003441 1813 80 18412549841927571013 18222031 100 18270677688170113671 19141452 34 17775002427494233167 193927 3 18341338906756936155 19862831 5 17530686498194398818 200 152 16588022381663776488 20028762 73 18057885956073817583 20374829 77 18410572903236631871 20871999 31 18337117786637799036 21033648 29 17131255892312039915 21033650 10 18046089085349049940 21065201 7 18341891827797866298 21267235 1 18335986445693298475 21728266 224 18188759570664201938 2297311 6 18412833473088575574 23175994 123 17346881152422268889 23366157 5 17897725602754440013 23402539 116 18408315575399129671 23557571 272 18272649000812649592 23559900 14 18413386519095611444 3004659 81 18040430018584867655 314173 85 18272092703678835857 335352 9 18409726267052334141 465052 167 18266466588748397503 474 4 17023763350005520324 5104073 3 18341336712149552321 573450 72 18187920621695786632 602551 16 18412824668690624378 67856867 119 18187367683775908276 7364860 26 18126285491440728585 7495541 125 18202279217511116160 77492 1 17531530876096207384 7970288 3 18337387253029349179 9709674 26 18199470952612142918 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 10.64 2.28 1.08 3.76 1.07 -0.1 -6.17 -0.53 -2.96 -0.07 1.72 -0.2 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 888.737 > <PUBCHEM_SHAPE_VOLUME> 209.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000624 (Fisetin)