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Showing structure for #
3102 -OEChem-09042104153D 24 25 0 0 0 0 0 0 0999 V2000 0.0295 -2.3285 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -0.3897 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -1.0889 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 1.0073 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -1.1137 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -1.1091 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.6754 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 1.6802 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -0.4432 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -0.4363 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 0.9513 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.9583 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 1.6363 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.6258 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 -2.2005 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -2.1945 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 2.7563 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 2.7608 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -1.0067 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -0.9980 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 1.4729 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 1.4817 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3102 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.09 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.09 4 0.4 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 2 5 7 9 11 13 rings 6 3 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00000C1E00000001 > <PUBCHEM_MMFF94_ENERGY> 93.7725 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410571786144396621 10967382 1 18410575063209347942 10980938 120 18408885114212074146 11132069 177 18410288116534206905 11471102 20 18411133610858259756 13380535 76 18410573989457344715 14144814 61 18409448081102693616 14325111 11 18410856563950743520 14897335 6 18411978074443084278 15196674 1 18410856563934945253 15309172 13 18411708689947180499 15442244 35 18194682562398505234 15536298 74 18342739611392365164 15775835 57 18410859858180136037 16945 1 18194683666025654633 17802600 8 18410567392382218849 18186145 218 18272660021350317944 18522853 276 18341891892101199432 200 152 18130496492684708989 20510252 161 18343586260946940201 20645477 70 18342455889847481495 21267235 1 18410583880756393447 21501502 16 18410854364916815055 21524375 3 18410572889940357738 22854114 111 18335702728099808104 2334 1 18410575119023044645 23402539 116 18343010121011607844 23402655 69 18343017778848911564 23463225 33 18335419041272994700 23559900 14 18201999924562290960 25 1 18337953385362495814 2748010 2 18410014338038508077 335352 9 18050568443431857236 4028521 119 18261101951230507533 474 4 17096936982526115460 5104073 3 18410573980867040841 53812653 166 18413103957418081664 69090 78 18343578572807774055 7364860 26 18196935470018827903 9709674 26 18412269462305093190 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 6.92 1.9 0.61 0.07 0.15 0 -1.5 0 0 0 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 617.843 > <PUBCHEM_SHAPE_VOLUME> 152.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa2675410>