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Showing structure for FDB093560 (Morelloflavone)
12110448 -OEChem-12232223083D 61 66 0 1 0 0 0 0 0999 V2000 0.4025 2.6565 0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -1.2906 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 0.5451 -2.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 1.6604 -2.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 1.1454 -3.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -2.9458 -1.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 3.9937 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -4.5046 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 2.4117 3.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 -0.8902 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 -2.8337 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 1.3278 -1.0188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4622 1.5181 0.4639 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8092 0.1708 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.1630 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 1.7578 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.8636 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -1.1231 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 2.5863 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 0.4041 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -2.1782 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 1.8383 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 0.9043 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 2.8302 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 -0.6536 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 -1.9490 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 3.3145 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -3.5327 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 2.5512 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 3.2922 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -2.5646 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 1.1243 3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 3.0501 1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -3.6598 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 2.1972 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 -2.6324 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -1.7214 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -3.6081 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -1.7855 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -3.6724 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -2.7610 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 2.2635 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 0.6659 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 0.0634 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 3.5113 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -0.4652 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 3.8916 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 2.5313 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.4522 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 3.8888 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -4.6590 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.6289 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 0.6073 -3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 -2.5752 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -0.9660 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -4.3217 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 3.8654 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 1.7275 4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -4.4313 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -0.2879 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -2.1290 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 22 1 0 0 0 0 5 53 1 0 0 0 0 6 26 1 0 0 0 0 6 54 1 0 0 0 0 7 30 1 0 0 0 0 7 57 1 0 0 0 0 8 28 2 0 0 0 0 9 35 1 0 0 0 0 9 58 1 0 0 0 0 10 39 1 0 0 0 0 10 60 1 0 0 0 0 11 41 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 19 27 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 32 1 0 0 0 0 23 44 1 0 0 0 0 24 33 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 34 2 0 0 0 0 31 36 1 0 0 0 0 32 35 2 0 0 0 0 32 49 1 0 0 0 0 33 35 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 55 1 0 0 0 0 38 40 2 0 0 0 0 38 56 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12110448 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 16 22 14 20 7 3 23 17 10 8 5 15 19 24 2 13 21 18 6 9 12 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 59 1 -0.36 10 -0.53 11 -0.53 12 0.2 13 0.42 14 -0.14 15 0.42 16 -0.14 17 0.09 18 0.08 19 0.08 2 -0.16 20 0.08 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.47 29 -0.15 3 -0.57 30 0.08 31 0.05 32 -0.15 33 -0.15 34 -0.14 35 0.08 36 0.03 37 -0.15 38 -0.15 39 0.08 4 -0.53 40 -0.15 41 0.08 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.45 53 0.45 54 0.45 55 0.15 56 0.15 57 0.45 58 0.45 59 0.15 6 -0.53 60 0.45 61 0.45 7 -0.53 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 1 12 13 15 17 19 rings 6 14 18 20 21 25 26 rings 6 16 23 24 32 33 35 rings 6 17 19 22 27 29 30 rings 6 2 18 21 28 31 34 rings 6 36 37 38 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 994 > <PUBCHEM_CONFORMER_ID> 00B8CA7000000001 > <PUBCHEM_MMFF94_ENERGY> 129.037 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.343 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 18343869927011365704 10653451 467 16890884805314305636 1100329 8 18264752312143255791 11007060 377 17973450094732459124 11115154 58 16983444147325399605 11763715 3 17271123778650041902 12058002 1 17773583928391896935 12107698 1 16197008546072186890 12156800 1 17346322591761991203 12608794 3 18190739739708546041 12788726 201 17774446108917341625 13111901 51 18337943593185792464 133893 2 18114180826264621956 14028597 1 18197785603360948971 140371 6 18342446020113381719 14068700 675 17840829020312517783 14955137 171 17906480743463291022 15324884 4 17042616310302610549 15351339 4 17976805811923817642 15439362 3 17971159647879521501 16067690 210 17060052619405396096 19315092 285 18196629990453731847 21796203 349 17973183737712744778 23419403 2 17459206083384237561 23558518 356 17910418373654606868 244849 19 17095526158630725225 3027735 51 17901382612887920246 3380486 145 17829314796843411934 4112364 45 18126588742640362537 469060 322 17833809604514680019 50150288 127 17772502154767881569 5080951 261 16522743543706521052 > <PUBCHEM_SHAPE_MULTIPOLES> 779.2 8.79 6.31 3.43 3.08 2.59 -1.38 -1.22 -3.39 3.18 -1.31 -2.91 -1.13 -7.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1774.543 > <PUBCHEM_SHAPE_VOLUME> 401.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093560 (Morelloflavone)