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Showing structure for FDB093619 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)
156960867 -OEChem-12282204013D 33 33 0 0 0 0 0 0 0999 V2000 -4.5155 1.1274 0.1286 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -0.3959 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -1.9759 1.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 1.5669 0.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 -0.2623 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 0.9014 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 1.8554 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6629 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.0495 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 -1.1195 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 -0.2309 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -0.9295 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 0.8126 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -1.5456 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -0.1363 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -1.3685 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 0.0410 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -0.5752 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 0.6214 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -0.0972 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 0.9492 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -1.0972 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -2.1191 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -0.1581 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.2371 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 0.7396 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 1.8168 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -2.1621 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 0.3480 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.6510 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -2.4823 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9124 1.4489 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 1.7245 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 6 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156960867 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 85 62 66 61 57 118 55 13 5 87 26 82 97 2 100 17 64 102 49 34 10 51 84 72 8 68 56 104 80 94 63 40 23 19 58 14 73 11 111 95 27 79 81 86 101 43 21 41 69 113 96 90 70 46 6 108 106 3 35 77 25 50 37 12 42 107 71 4 65 22 33 48 117 29 76 38 7 119 39 75 36 28 44 60 98 114 45 18 30 103 78 74 31 9 32 52 59 112 47 24 83 92 54 116 15 110 109 99 67 16 88 105 115 20 91 89 53 93 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 1.67 10 0.14 12 -0.14 13 0.06 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 0.66 2 -0.27 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.5 33 0.5 4 -0.65 5 -0.57 6 -0.68 7 -0.65 8 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 19 anion 4 1 6 7 8 anion 4 9 10 11 13 hydrophobe 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 095B086300000001 > <PUBCHEM_MMFF94_ENERGY> 33.876 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.863 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17530688718850934988 10014705 185 17632294618575525854 106641 1 17603594045128286273 11036077 4 16588026848535422659 11089746 13 17489863843769447736 11315181 36 17895473743037468166 12596602 18 17313101921480906240 12616971 3 15936693744153599182 12633257 1 17676210195114780308 12760667 363 11169916087136803189 13288520 33 8574711304237714343 13540713 5 16952841581269594743 13668630 136 10953731189294979928 13740256 8 11169917186479580590 14178342 30 17749121018740157299 1420 363 13045942396187530336 14350574 20 8718824288831973150 15183329 4 15841561765004217148 15537594 2 15936403455908927746 15716309 27 13479133497261763808 17093844 174 18340199782819433938 17780758 139 14273459167337195437 17870717 6 11600008760270205421 19489759 90 18408603690500839779 19784866 170 18333732403532040910 19784866 240 10809345520567302718 200 152 10665223752954932078 20281389 69 18408038498991253832 20645477 56 17894907412770659998 20767249 213 18131632278946844781 20871999 31 12751244683460812747 21150785 3 16487248880929175821 21304303 64 17346328081157548321 21307412 95 10015570689561561169 21623969 137 13262392255236990472 21637258 2 12468643845613713481 220451 1 16877660176392610714 22224240 67 18040718061125671771 23198884 109 16845854572643040013 23559900 14 18117016415588336342 23590187 135 8214144058152563970 2838139 119 17846777382012840025 2916195 48 18410012096587857853 3014965 18 17774728559347650742 441001 317 18272653441302152097 5104073 3 18186805738101068555 559249 180 11891327647879211357 56616090 284 12823286918779690295 57483677 66 8214147352535099644 59755656 520 18410852161889295054 7226269 152 18408039589422680881 999808 66 9655286081893392957 > <PUBCHEM_SHAPE_MULTIPOLES> 353.78 15.6 1.69 1.24 22.06 0.13 -0.05 9.68 3.28 -1.26 0.51 -0.93 -0.11 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 711.317 > <PUBCHEM_SHAPE_VOLUME> 207.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093619 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)