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Showing structure for FDB000221 (Ellagic acid glucoside)
91072206 -OEChem-03242317403D 49 53 0 1 0 0 0 0 0999 V2000 3.6162 0.7948 -0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -1.0572 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 -1.5990 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 1.1797 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -2.6892 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 3.5149 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -2.6532 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 2.3582 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -3.1551 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 2.8602 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 3.1349 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 -3.4298 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 0.7621 0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -0.8524 0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8493 0.6031 0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4456 -1.4412 -0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5488 1.4095 0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2331 -0.5109 -0.1156 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7806 2.8356 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.8117 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.2699 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 0.7821 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -0.0250 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 -1.5785 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -1.8672 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 0.5124 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -1.0771 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.2836 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 2.1829 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -2.4779 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 1.5723 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -0.8076 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7984 0.5166 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -0.9424 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 0.6421 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -1.6506 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 1.4638 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -0.4547 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 2.8382 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 3.3777 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 -1.5528 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 1.1624 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.5244 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 1.3322 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 4.4177 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 -1.6211 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -3.1492 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3029 2.8545 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5786 -0.0843 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 25 1 0 0 0 0 9 47 1 0 0 0 0 10 31 1 0 0 0 0 10 48 1 0 0 0 0 11 29 2 0 0 0 0 12 30 2 0 0 0 0 13 33 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 31 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91072206 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 33 17 36 6 11 5 43 21 16 7 35 40 12 25 42 38 27 9 15 44 8 19 26 39 34 32 30 18 29 3 4 24 28 2 23 37 22 14 20 10 31 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.56 10 -0.53 11 -0.57 12 -0.57 13 -0.53 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.36 20 0.08 22 0.09 24 0.08 25 0.08 26 -0.15 27 0.09 28 0.08 29 0.63 3 -0.68 30 0.63 31 0.08 32 -0.15 33 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.4 46 0.15 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.68 7 -0.23 8 -0.23 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 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 9 donor 6 1 14 15 16 17 18 rings 6 20 21 22 24 25 26 rings 6 23 27 28 31 32 33 rings 6 7 21 23 24 27 30 rings 6 8 21 22 23 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 88 > <PUBCHEM_CONFORMER_ID> 056DA6CE00000001 > <PUBCHEM_MMFF94_ENERGY> 123.3968 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.702 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18408047316347927851 10319926 262 18412254031046514802 10411042 1 17979074109577714303 10675989 125 16965189801520107109 1100329 8 18336554893241456959 11578080 2 13109587562563682377 11756154 67 18335424500846503716 12035758 1 18336847333496450235 12107183 9 18337947897112086938 12422481 6 18408604781396334812 12838862 33 18337099091689709709 12925494 130 18123745348908319449 13140716 1 18410015450672440647 13402501 40 18342175548641773480 13785724 45 17981047419348387886 14341114 176 18410855439418378744 14394314 77 18336829693849864201 14790565 3 18339646744938401189 14849402 71 18188770686804928972 15064986 96 17774156787674347878 16110190 28 18410577301219768001 16760501 71 18412262844050393392 1813 80 17095242540106463084 18608769 82 18410293623504979334 20715895 44 18341050696712433617 21033648 29 17702923921708817258 21236236 1 18341610443126531039 21315764 268 18335419041252194837 21792934 111 18335422336135877185 21859007 373 17678447568239437581 22122407 14 16415482666252369931 23559900 14 18199770062824837294 24771293 8 18272657823218891841 335352 9 18409171009285041807 3383291 50 18041287668585169939 350125 39 18410293606151049948 3680242 22 18410582747011712584 392239 28 18341339928753268673 4073 2 18187088399079453434 4093350 32 16773527555665135693 4144715 1 18410020939714887770 5104073 3 18408889554881373506 86090 222 15358261447163115554 > <PUBCHEM_SHAPE_MULTIPOLES> 602.82 16.34 3.79 0.83 7.92 0.35 0.02 3.02 6.05 -0.3 -0.16 0.37 -0.01 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1354.833 > <PUBCHEM_SHAPE_VOLUME> 313 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000221 (Ellagic acid glucoside)