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Showing structure for FDB015056 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)
109455 -OEChem-09042107273D 29 30 0 1 0 0 0 0 0999 V2000 2.1045 1.0331 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -1.1358 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 1.3890 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 -1.2235 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 0.5789 0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5112 0.0525 -0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3098 -0.9238 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.2835 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 1.1003 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 0.7153 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.5953 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 0.4041 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.9064 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -0.9068 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 2.7019 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 0.9432 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.4500 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -1.4357 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -1.3374 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 0.7293 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 2.1952 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 0.8062 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 1.7146 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -2.4040 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -2.9294 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -0.4131 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 2.7463 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 3.0894 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 3.3564 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 109455 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 12 2 7 13 4 24 17 16 11 9 20 8 21 10 15 18 5 1 23 6 14 3 19 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.08 15 0.28 2 -0.56 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.36 4 -0.53 5 0.28 6 0.7 7 0.28 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 2 5 6 7 rings 6 8 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001AB8F0000000C > <PUBCHEM_MMFF94_ENERGY> 45.7753 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.486 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18342174462273425876 10922523 26 18342182132942507614 11132069 177 18341619252035701339 12251169 10 18335979886966630638 12382932 28 18411416220049344824 12500047 106 18410009893116608830 12507560 40 18341891896733516826 12892183 10 18261659459533958192 12932764 1 17917434254377030654 13296909 8 18335136505560765973 13380535 76 18192151504064415711 13581323 91 18261113014670525318 14144814 61 18335422369904317098 14178342 30 18186798076132359682 14325111 11 18410015416117419438 14420673 8 17901375707193029898 15219456 202 18272653437313172326 16945 1 18336557125991721183 17804303 29 18337115540850236926 18186145 218 18130518422244344652 19049666 15 18270124500344799766 19786989 88 16845580820006855014 20361792 2 15791724235231692502 20510252 161 18413112762122118153 20559304 39 18188782771956124660 20715346 28 18272657835322727878 21065199 12 18410852170700295050 21501925 9 18260829353434122294 21524375 3 18120937209617224421 21650355 55 18119243115264561323 22182937 141 18200039413299028313 22943178 12 18343025454134661702 23402539 116 18340196501385655943 23557571 272 18270695245495006581 23559900 14 18340491041879558950 2748010 2 18265629692700256759 43471831 8 18113898230365426531 5104073 3 18410857629271484386 5374978 207 18261678185227390987 58807428 26 18115590335915882779 6049 1 18129401344226643654 6333449 129 18409450258930616133 69090 78 18201718479038961007 7097593 13 17969204695273259050 77492 1 16950572090131682390 81228 2 18261686951450840275 84936 182 17475223609880212801 90316 7 17531236232428417076 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 6.84 2.15 0.92 3.03 0.69 0.11 1.67 2.01 -1.82 0.06 0.57 0.05 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 600.964 > <PUBCHEM_SHAPE_VOLUME> 162 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015056 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)