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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB003600 (F-Chlorogenin)
12303065 -OEChem-03262312353D 75 80 0 1 0 0 0 0 0999 V2000 -3.4619 0.8492 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 -0.2698 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 3.3181 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 0.1713 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -1.0017 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0258 0.3526 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4439 0.5249 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0236 -0.8325 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3398 -0.6240 -0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8327 -0.4989 0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3069 0.6830 -0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0551 1.3613 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.1131 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.0245 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -1.4708 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3499 0.9159 -0.2311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0224 1.8997 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -0.3210 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4845 2.0500 0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6992 -1.2239 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 -1.5626 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8454 1.1147 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -0.7143 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 -1.3714 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.7428 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2909 -0.4702 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 0.0345 -0.6046 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3512 0.6275 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 0.8039 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 0.6904 -0.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9782 1.8445 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 0.3921 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.4669 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -1.1062 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -0.4882 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 1.0772 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.5324 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 2.3337 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -2.0422 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -3.0997 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -2.3150 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -2.7783 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -1.7368 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 0.9847 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 2.0769 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 2.6959 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 2.0685 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -2.2309 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -1.1422 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -0.5067 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 -1.5280 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -2.5725 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 2.0924 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 1.1333 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -1.7388 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -0.5525 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -0.0432 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -1.6007 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 -2.1035 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -3.5084 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 -3.1487 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -2.5687 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -0.4291 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7980 -1.4397 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 0.1749 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1175 0.4340 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 1.5923 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 3.3149 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 0.7517 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 1.7598 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -0.2511 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5660 -0.5112 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7690 1.7439 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4840 2.8094 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4527 1.8632 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 19 1 0 0 0 0 3 68 1 0 0 0 0 4 27 1 0 0 0 0 4 72 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 26 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12303065 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 11 0.28 18 0.56 19 0.28 2 -0.56 27 0.28 29 0.28 3 -0.68 4 -0.68 68 0.4 72 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 1 8 11 15 18 rings 5 5 6 8 11 12 rings 6 10 16 21 22 24 27 rings 6 2 18 26 28 29 30 rings 6 5 6 7 9 13 14 rings 6 7 9 10 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00BBBAD900000001 > <PUBCHEM_MMFF94_ENERGY> 115.1623 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.308 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113058221336186747 10763959 59 18259982695327218868 10906281 52 18337125513215411974 11045977 3 18114467833259521355 11089746 13 16917066663940651457 11315181 36 17131833188094513235 11456790 92 18334012757701688064 11578080 2 13841422647365387004 12011746 2 18408887335031952078 12166972 35 17917993880363563704 12236239 1 17561363989026474662 12403259 415 17967525779060706805 12596602 18 13190333556690678596 12788726 201 18337389340176999784 12838862 33 18340189835021314752 13073987 5 8358270240954580383 13402501 40 18407760335481573996 13533116 47 16917073205445394830 13914758 101 15841558431302636267 14117953 113 18272371940560971396 14170010 4 18411981365121593784 14294032 229 16557366837782359889 14341114 176 18409733958473636564 14790565 3 18339926042519706021 14856354 85 16415476061231068861 14933364 13 18187366523585761029 15064981 113 16916789535819757877 15142383 8 18186800257748827620 15183329 4 18272089387542077120 15196674 1 18339923834769515206 15361156 5 18187653560355079804 15419008 47 17748823003744319533 15461852 350 16056594374549673493 15849732 13 17821451256990129990 15927050 60 18113335327736280523 16087824 20 18411139095732690836 16090146 7 17203060650321441510 18335252 114 18342731897325432573 18608769 82 17530971305881251739 18681886 176 18130497617459939658 19611394 137 18042700575533338347 20105231 36 18261123953863136082 21033648 29 17822288037031676408 21267235 1 18411144619539843308 21792934 111 18341884157619116360 21792961 116 18187922816956961214 221357 26 18411981339230438332 23522609 53 18193024649003889620 23559900 14 18340200886109265656 24771293 8 18268980064135081040 249057 3 18344146998754625646 2838139 119 18413387636087795421 3004659 81 18408600379392388464 3178227 256 18335709334118374794 335352 9 18412544318583648540 34934 24 18409443683678992935 350125 39 18410575076300355004 3633792 109 18131633383302235280 397830 11 17678190475781113617 4017518 198 16774082869225130838 4073 2 18114748256122413746 4325135 7 18202281385778621005 4340502 62 16443063898577241906 44880568 143 13973970891881659947 5104073 3 18337387261518174179 57724786 102 17896323686932322644 59755656 215 18409166575939814831 59755656 520 17240481433624864139 6009941 240 17676493843909497329 6086070 43 17274534425533773427 6328613 192 18343303669658592513 7226269 152 18408886218303506001 > <PUBCHEM_SHAPE_MULTIPOLES> 614.49 19.66 2.38 1.07 5.81 0.26 -0.31 5.88 1.45 -0.74 0.22 0.66 -0.2 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1318.294 > <PUBCHEM_SHAPE_VOLUME> 338.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003600 (F-Chlorogenin)
