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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB093673 (Biochanin a 7-sulfate)
156960879 -OEChem-12282204103D 37 39 0 0 0 0 0 0 0999 V2000 5.7246 -0.6967 0.6243 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -1.7265 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 0.1641 -0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 3.0784 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.9630 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -0.3200 0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -0.1243 0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -0.3575 1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 -2.0821 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 0.6871 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -0.3997 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 -0.5980 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.8516 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -0.3789 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 1.8017 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -0.7762 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.5616 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 0.3347 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 1.6207 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -0.9501 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 0.2115 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.9309 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 0.2307 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 -0.3405 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 0.2997 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -1.7813 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -2.5343 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 2.4830 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -1.4103 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.6572 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 -1.3760 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 0.7046 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 3.0832 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 -0.2289 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3304 1.3664 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6645 0.2249 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 -0.5323 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 37 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 21 30 1 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156960879 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.67 10 0.09 11 -0.01 12 0.08 13 0.47 14 0.03 15 0.08 16 -0.15 17 -0.07 18 0.08 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.27 30 0.15 31 0.15 32 0.15 33 0.45 37 0.5 4 -0.53 5 -0.57 6 -0.36 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 10 12 15 16 18 19 rings 6 14 20 21 22 23 24 rings 6 2 10 11 12 13 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 095B086F00000001 > <PUBCHEM_MMFF94_ENERGY> 84.1122 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.911 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 18413384359380929880 10688039 33 17967813829827929468 10906281 52 18340785822327154094 1100329 8 18338796835440890926 11045977 3 17822580507335570755 11089746 13 17346596392180750089 11456790 92 18336276682609197529 11524674 6 17676210186894819523 11607047 141 15337460894763439527 11646440 116 18272936024385856112 11719270 70 18412825763717848471 11796584 16 16805324400953217914 12166972 35 18273213127070243112 12236239 1 17989210373944500575 12516196 113 18410008836707615232 12616971 3 18340486759480393927 12633257 1 18410012169185642214 13140716 1 18266740366678983362 13533116 47 18113613465960426450 13540713 5 18053380186816789414 13685833 64 18113056034448746730 13782708 43 17386010628309060523 13862211 1 18410008840659808278 14739800 52 17201351017278067272 14849402 71 18058447771686049680 15048467 5 16486973994406059419 15131766 46 14619357910985641178 15461852 350 16128649774123135373 15475509 35 16877928443986281752 1577012 14 18272373126499491421 16728300 4 17679561373624031826 17349148 13 18342735243072982678 17844677 252 16008750199650446310 1813 80 17530970134220135502 19141452 34 18131064969976515686 19301679 30 18263923229363994586 20028762 73 18273494593605050166 20511986 3 17846208939544728991 20567600 75 16587735426208874671 21033648 29 17459172114777998965 21130935 74 18202843266417833814 21150785 3 12468359046079186211 21236236 1 18336826390418873717 21267235 1 18335704902155314582 21344244 181 12829487005004826312 21792934 111 18410846655524989128 21792961 116 17895183355676525606 22182313 1 18198062469758519652 22224240 67 17846775213275693638 22311459 1 18410576188796936214 23035841 295 13551188892286901163 23522609 53 18193024627376260869 23559900 14 18129099103531904148 23569917 315 18272092720865338199 23569943 247 17914068494650963454 24771293 8 18130494349559701984 25147074 1 18198337553644552150 3004659 81 18040154011918877758 3178227 256 18261119581844339307 33382 64 16226042267484668808 335352 9 18410857693521822751 3411729 13 17843676901890388800 345986 75 18116132404054724872 34797466 226 15339123463227759856 350125 39 18411982459605382164 3680242 22 18410014321022416082 397830 11 15553586564779644150 4072396 5 18411698785837011318 4073 2 17969789781023991114 4340502 62 15123792877283142708 465052 167 18186806893715893010 474 4 18340212989849098205 5104073 3 18268430316340902555 59755656 215 12685089276330390737 59755656 520 17894630388066376859 67856867 119 17988075724757123073 8509985 295 18334857242713596270 > <PUBCHEM_SHAPE_MULTIPOLES> 471.38 17.41 1.83 1.08 5.4 0.87 -0.3 -3.89 -6.42 -1.56 0.32 0.33 -0.09 -1.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1026.479 > <PUBCHEM_SHAPE_VOLUME> 257.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093673 (Biochanin a 7-sulfate)