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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002422 (Eupafolin)
5317284 -OEChem-10181915443D 35 37 0 0 0 0 0 0 0999 V2000 0.2658 0.6149 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 0.4020 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 -1.9161 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 2.8066 -0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -3.0288 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 2.2867 0.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 0.3011 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -0.7022 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 0.5117 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.5393 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -0.7477 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -1.9298 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.3156 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -1.7655 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.6904 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 0.4329 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 1.6493 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 0.8925 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -1.3111 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 1.1037 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -1.1000 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 0.1074 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9102 0.5569 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -2.6644 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 2.6389 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.6793 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -2.2563 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -1.8825 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -2.6606 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 2.5928 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -0.2699 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 0.5451 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 1.5110 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 2.2596 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0113 -0.4939 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5317284 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.03 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 34 0.45 35 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 12 14 rings 6 13 18 19 20 21 22 rings 6 8 9 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 162 > <PUBCHEM_CONFORMER_ID> 005122A400000001 > <PUBCHEM_MMFF94_ENERGY> 79.7323 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.78 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187086177990439576 10319926 262 18337938074753736650 10411042 1 17832146396111196843 11578080 2 13900535562076242521 11595378 159 17458330919410195216 12107183 9 17685201782174008610 12236239 1 17167864149265232972 12390115 104 18270131089099380257 12403259 415 18409727326880991157 12596602 18 16298394586268095952 12916748 109 18335425638163315848 13140716 1 18045792431757455107 13402501 40 18413106165084330952 13544592 145 18341059510597157718 14341114 176 18411705369874299852 14790565 3 18340774719747724617 15042514 8 18190185766411295003 15196674 1 18411699915234062006 17844677 252 18412269441046410952 200 152 17132396107640375918 20510252 161 18413389843262785001 20645477 56 18408886234818658758 20645477 70 17417819392442488942 21033648 29 18339067225038828945 21065198 57 18410854391425311478 21236236 1 18341612663777766135 21267235 1 18335993003369530271 21279426 13 18196373619966866166 21315764 268 18335132090334723436 221357 26 18130785629403404336 22224240 67 18410018724286814059 23227448 37 18340483473382078014 23402539 116 18411976992159104127 23557571 272 18341056297897946294 23559900 14 18342455959210126826 3004659 81 18262803957166747894 335352 9 18410293618286898278 34797466 226 17917719010846068044 350125 39 18409172129317119813 3545911 37 18411983555290949828 4073 2 18260271889003530674 4214541 1 18410855464882110516 495365 180 17632566172431029354 5104073 3 18116154355490201809 542803 24 17704354355300902912 59755656 520 18187361034623357570 633830 44 18199458875063749981 9709674 26 18341335560930044014 > <PUBCHEM_SHAPE_MULTIPOLES> 432.24 13.28 2.42 0.74 6.27 0.24 -0.05 -4.7 -1.05 -1.13 -0.07 -0.11 -0.11 1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 963.504 > <PUBCHEM_SHAPE_VOLUME> 229.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002422 (Eupafolin)