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Showing structure for FDB016889 (Cyclokievitone hydrate)
131752226 -OEChem-03232319343D 47 50 0 1 0 0 0 0 0999 V2000 4.4655 -0.8647 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 1.5478 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 1.5951 1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -3.2744 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -1.9601 0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9939 1.1471 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2790 0.0967 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 0.3124 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 1.5956 0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0848 1.7279 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 0.4103 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 -0.7875 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 0.3568 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 0.1119 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 0.3510 -2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -0.8700 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 0.4495 0.4407 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0515 1.3912 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 -0.9003 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -2.0094 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -2.0539 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 0.3597 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 0.7136 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -0.0825 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 0.6251 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 -0.1713 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 0.1825 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 2.4780 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 2.0680 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.4735 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 0.9637 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -0.0270 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0433 -0.7947 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 0.3954 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 1.2114 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.5617 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.8136 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 1.0578 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 2.3877 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -2.9316 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 2.4533 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -0.3713 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -3.2013 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4258 0.9007 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -0.5184 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 1.3455 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8387 0.3799 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 41 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752226 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 18 31 32 13 24 20 33 9 19 3 36 8 23 15 34 10 11 16 30 27 5 4 28 22 7 12 21 25 14 29 2 17 26 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 0.14 11 -0.14 12 0.08 13 0.08 16 0.09 17 0.2 18 0.28 19 0.42 2 -0.36 20 -0.15 21 0.08 22 -0.14 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.68 4 -0.53 40 0.15 41 0.4 42 0.15 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 5 -0.57 6 -0.53 7 -0.53 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 8 14 15 hydrophobe 6 1 8 9 10 11 12 rings 6 11 12 13 16 20 21 rings 6 2 13 16 17 18 19 rings 6 22 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 122 > <PUBCHEM_CONFORMER_ID> 07DA612200000001 > <PUBCHEM_MMFF94_ENERGY> 88.9966 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.031 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16950569908293616084 10090160 65 18260268520926036026 10411042 1 17759799243867945538 10595046 47 17561363984905768993 10693767 8 18130228130217624358 11089746 13 18131353012137251440 11578080 2 16772088471296804306 11796584 16 15123514679071099356 11991303 11 17749399212161640362 12011746 2 18335141990365787284 12107183 9 17196589797042842003 12236239 1 18060700568305874681 12596602 18 17703788133099574825 12730499 353 18260832583360675483 12788726 201 17489588923113200395 12838862 33 18335687369993427636 12969540 114 18261100889846097247 13140716 1 18189905398934584696 13533116 47 18339358565992904418 13583140 156 16443062815849818137 13631057 29 18269550702090654447 13782708 43 13542451086772614357 13911987 19 18114475525451061629 14528608 73 18343018891324250541 14790565 3 18338243665133426841 14840074 17 18335706039741230997 15183329 4 17632301167867688084 15475509 35 14333127417187844878 15788980 27 16805322210277212177 18681886 176 17131824387152564313 20511986 3 18059281094452235665 21033648 144 18337666528871313756 21033648 29 17821998818355811181 21033650 10 17130177280085270976 21236236 1 18335423534178649283 21344244 181 17775013396492937974 21521239 73 18131630084250562823 21641784 216 18041576727772453348 21781051 124 17896058636248226786 221357 26 18272090470459736068 22182313 1 18264231212356882891 23536379 177 16702307840636984900 23559900 14 18269833267350553640 23569914 152 17114923510818305999 23569917 315 18410295821764656130 23569943 247 17913503345695164582 29717793 49 17418096515978940428 3004659 81 15985112877613008092 335352 9 18409169914121304086 34797466 226 16343703269825455008 3545911 37 18333734623797926698 3633792 109 18340197511124970085 404807 14 15476245551398383302 4072396 5 18040702667851931408 474 4 18409168830818809033 5104073 3 18407761443066588258 53794403 172 18118970423849918812 59755656 215 18335140860905471982 8863177 126 12750655418664717381 > <PUBCHEM_SHAPE_MULTIPOLES> 514.56 15.51 2 1.3 6.43 1.31 -0.14 -4.57 -3.65 -1.48 0.48 0.73 -0.32 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1143.754 > <PUBCHEM_SHAPE_VOLUME> 273.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016889 (Cyclokievitone hydrate)