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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 FDB001856 (Kuguacin E)
157009846 -OEChem-03242318023D 73 77 0 1 0 0 0 0 0999 V2000 3.1321 0.3323 1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 3.3815 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -1.8391 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6263 -2.0798 -1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -0.2257 0.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7889 1.2639 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4559 1.2373 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9343 0.3956 0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9970 -0.6867 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2029 0.1928 0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2152 -1.2120 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.0675 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 0.7091 -0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8570 -0.1495 2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 2.6154 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.4057 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 1.6021 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 2.1700 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.1807 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 2.2358 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 0.8404 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 0.8286 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -1.3064 -1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4865 -2.4922 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 0.3135 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6513 0.7014 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -1.2268 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -1.2053 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5463 0.7743 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 -1.7168 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 -1.8000 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 1.6994 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -0.4395 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -2.2532 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -1.0846 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -1.4764 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 -1.7215 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 0.1986 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 0.5142 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -1.1338 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 3.2720 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 3.1716 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 1.6006 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 2.3159 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -2.7531 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -2.5540 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 2.8228 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 2.4786 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -0.2247 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.3926 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.0592 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 1.8223 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 0.8540 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 0.1297 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -0.6950 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -3.3539 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -2.8311 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 0.8182 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 1.3937 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 0.2753 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.2770 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -2.0100 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 -1.7128 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 -0.5814 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 -1.4976 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -1.7597 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4758 1.8477 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5695 0.6137 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 0.2507 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 -2.3554 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 -0.8241 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -2.5517 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 -2.0848 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 70 1 0 0 0 0 4 30 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009846 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 14 12 11 4 15 3 10 7 5 13 2 8 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 14 0.28 17 0.06 18 0.45 2 -0.57 23 0.28 28 0.06 3 -0.68 30 0.45 31 0.06 4 -0.57 7 0.06 70 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 26 27 hydrophobe 5 6 8 13 15 20 rings 6 5 6 7 8 11 12 rings 6 9 10 16 19 23 24 rings 8 1 5 7 9 10 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 095BC7B600000001 > <PUBCHEM_MMFF94_ENERGY> 152.7644 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.919 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18202013122823043414 10169797 241 18188490297568006977 10319926 262 11743832586560526421 10366900 7 17603586326803062721 10498660 4 17969499303838409236 11089746 13 11241964897850573003 117089 54 18269846323782602102 11961588 58 16298676078445359028 11963148 33 18337660967016090490 12011746 2 18187362108185411405 12166972 35 17603587426093007918 12236239 1 17022897930620837954 12422481 6 17917998312922969367 12516196 113 18412544327195006561 12778500 126 17131847447264844563 13009979 54 17775017742735765632 13103583 49 15697996353853121351 131258 43 17845951688279254196 13224815 77 17531250504525321152 13402501 40 18342741805931412287 13464513 79 18408600387644362224 13533116 47 17988646349495134761 13673619 4 18130794442549389823 13690498 29 18333734589886555981 13782708 43 18201719522404972375 14341114 176 18060703892114826271 14659021 117 15607943765589388270 14787075 74 18259706692038304224 14790565 3 17401768514957053061 14950920 106 16271922762157039155 14955137 171 18131068229698567185 15131766 46 15336549575738836953 15142383 8 16128382541025674915 15721738 202 18272096023298321937 15788980 27 16486971782866978857 15848702 151 18272373040109541236 16728433 281 17097471131156942189 17349148 13 17313103038546513645 17492 54 16443072702843278462 18393751 57 17914870232775697424 18681886 176 18338789117247386904 193927 3 18409730681941064931 200 152 18131067134587044625 20028762 73 18341889736144291471 20511986 3 13046228333012853867 20691752 17 16587740915055993589 20715895 44 8286202742632579303 20775438 99 18050553342628304271 21033648 29 17416662705603420025 21033650 10 17387984066464457532 21267235 1 18334016129488281083 21475661 188 10665240258440657302 21774942 28 12685631327178977015 221357 26 18408322202765723877 22149856 69 18201731634185711163 22182313 1 18198884960069273528 22393880 68 18114169823075517293 23522609 53 18191334656846004621 23559900 14 18410004464167709453 23569914 152 17689967083265994503 239999 70 18261668276521736705 24771750 20 17829057846479154532 25222932 49 18335687347986159490 2838139 119 12107779718789693583 296302 2 12757162263768418880 3004659 81 18114454643863321957 33382 64 17917715690477762062 3737641 26 18058457503923446159 404807 78 16154850109673922923 4340502 62 17131540731018490706 46194498 28 18335702775487217924 463206 1 18058159708202898967 465052 167 18131073757310369511 484989 97 17677625326646350211 54039377 194 17346045451167314822 57527295 17 17969792878122919842 57724786 102 11455591202560973114 6669772 16 18053669358797764508 6823239 73 18410568470487309378 70251023 43 18409172125338696233 9709674 26 18334857255519409369 > <PUBCHEM_SHAPE_MULTIPOLES> 614.49 13.94 2.76 1.56 11.45 0.75 -0.22 -9.16 2.77 0.53 0.54 -0.51 -0.33 1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1321.307 > <PUBCHEM_SHAPE_VOLUME> 335.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001856 (Kuguacin E)
