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Showing structure for #
12444612 -OEChem-09232116203D 60 63 0 1 0 0 0 0 0999 V2000 -0.1226 -1.9547 -1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 0.3302 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7683 -0.5050 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.3857 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 -2.1294 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -0.2325 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3733 1.0778 -0.3451 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0552 1.2082 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9725 0.0235 -0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5261 -0.3822 -0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2709 0.9006 0.2929 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1092 -1.4862 0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3589 -1.2507 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 0.5178 0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2058 2.3185 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 2.4331 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 2.1766 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 2.0303 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 -1.6094 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 0.8363 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.1422 -1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -0.5535 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -1.6851 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 -0.4051 0.7636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5261 -0.2070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -1.6954 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -0.0928 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 1.0270 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.2394 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 0.9708 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -2.3022 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.1911 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -2.1317 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 3.2022 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 2.5154 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 3.3232 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 2.6660 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 3.0538 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.1859 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 2.2851 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 2.6122 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 -1.5727 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -2.5421 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 1.7280 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 0.8667 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 0.6718 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -1.0739 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -0.1665 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 0.1630 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -1.5553 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -0.4257 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 -1.9045 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 -2.5332 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 -0.3135 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -2.7047 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 0.7928 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -2.2331 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 -1.9549 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1985 0.3135 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -1.7073 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 24 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12444612 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 14 0.34 2 -0.68 24 0.28 25 0.45 26 0.34 3 -0.68 4 -0.57 5 -0.68 55 0.4 56 0.4 59 0.4 60 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 5 8 9 14 16 18 rings 6 10 11 19 20 23 24 rings 6 6 7 10 11 15 17 rings 6 6 7 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00BDE3C400000001 > <PUBCHEM_MMFF94_ENERGY> 93.1249 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.065 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18341321293586607944 10366900 7 16877663456893082809 11045977 3 18113902701721241523 11796584 16 17022904588115676299 11963148 33 18335418010803864171 12107183 9 17613148577244445680 12166972 35 17821733835736694397 12236239 1 17749111075732046044 12403259 226 18409724075643729296 12403259 415 18202557384867565416 12422481 6 18201725024558278111 12592029 89 18272938193434290310 12633257 1 16845291678402685881 12788726 201 17702965715086548024 13140716 1 18194960966172931947 13224815 77 18410292536261308733 13533116 47 18260547818612985754 13583140 156 17387384987203664637 13675066 3 18201996655169181601 13862211 1 18411698799022580519 14178342 30 18127417756462665329 14251764 18 18411416211833930578 14341114 176 18335141994233402121 14955137 171 18342742922453616833 15196674 1 18410012160590549545 15209289 33 18334012791491551098 15788980 27 17704069603295780982 16728300 4 17972583399800889170 16945 1 18335692853890912308 17349148 13 18272931634976518021 17492 89 18336545035643238002 1813 80 17313103063947286748 19141452 34 17917430973370267159 19591789 44 18410291415153440746 200 152 18273213101658914161 20028762 73 18272366490406553119 20261772 1 18272649077826349879 21033648 29 17531510062410586205 21267235 1 18409174293964448994 21279426 13 18263642870487488926 21682296 61 18129107723130574694 22182313 1 18058736775454658095 23402539 116 18272928345021091575 23522609 53 18121251785401457388 23557571 272 18342463616720318037 23559900 14 18335698372987548553 296302 2 10087922981930424188 3004659 81 17967532376135676449 335352 9 18409729530631516525 350125 39 18411140229419037800 4073 2 17969509379783901418 4214541 1 18409167675747179273 4340502 62 14620799309924976941 465052 167 18408610274569608122 5104073 3 18342174453546588960 59755656 215 18334014952034765219 9709674 26 18262521510424394659 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 12.11 2.37 1.09 2.73 0.54 0.26 -4.03 -2.32 -0.66 -0.03 -0.19 -0.19 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1076.359 > <PUBCHEM_SHAPE_VOLUME> 277 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa0cb6a4c>
