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Showing structure for #
439219 -OEChem-09032120313D 35 35 0 1 0 0 0 0 0999 V2000 -4.4835 -0.6919 -0.1050 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -0.7675 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 2.4153 -0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 2.8928 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -1.0146 1.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -0.5288 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 -1.6026 -1.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 -0.6502 -1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 0.7418 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -1.8799 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -0.1636 0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 1.4684 0.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0452 0.0583 -0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0965 1.6486 -0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7701 0.4993 0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0917 -1.0005 0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1984 0.5670 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -0.9786 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -1.0135 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.7014 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.0351 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.7065 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 0.5300 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -1.9979 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 0.4947 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 1.5051 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 0.2622 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 2.2405 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 3.5885 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -0.1311 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -1.7658 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -0.0341 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.2718 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.8021 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 0.8684 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439219 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 33 17 29 41 40 18 9 27 13 6 23 37 38 20 34 32 22 21 26 8 16 7 25 5 30 3 14 35 15 39 24 19 28 4 31 11 10 2 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.51 10 -0.7 11 -0.73 12 0.28 13 0.3 14 0.28 15 0.28 16 0.56 17 0.28 18 0.57 19 0.06 2 -0.56 27 0.37 28 0.4 29 0.4 3 -0.68 30 0.4 34 0.5 35 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.57 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006B3B300000001 > <PUBCHEM_MMFF94_ENERGY> 3.6135 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.135 > <PUBCHEM_SHAPE_FINGERPRINT> 11806522 49 18408887321904476444 12032990 46 18411421712911459721 12596602 18 14405179582113167030 13740256 8 18409171038595750259 13862211 1 18408881819935644178 14252887 29 18272369797446006834 14911166 2 18113621179304678970 15196674 1 18409450323392282561 15848700 24 18411699872743084692 15848702 151 18202287978521849686 16945 1 18335432218654652168 18186145 218 17967808375598653865 18222031 100 18270948107594977655 187816 3 17967537848393497074 19141452 34 17846494833436503015 193927 3 18341903995234597991 19784866 140 18261109617377995434 200 152 18342458140541790947 20374829 77 18335701628609292299 20388580 30 18408609171111250804 20612939 158 18261394481200012301 20645477 70 18336265746825453663 21267235 1 18409455791080764323 21452121 103 18271796982243416016 221490 88 18190749836923685355 23402539 116 18341328911829727862 23557571 272 18129665179783491668 23559900 14 18261950842362059856 2748010 2 18044105772224900248 2871803 45 18186513315516067453 29717793 49 18272365395800815463 4990 188 18407762529714262766 5104073 3 18341619260820737657 633830 44 18114177579591080029 8863177 126 17897179128838820867 > <PUBCHEM_SHAPE_MULTIPOLES> 337.06 11.02 2.13 1.01 4.41 1.42 0.07 -6.6 1.39 -0.37 0.02 0.04 -0.36 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 659.752 > <PUBCHEM_SHAPE_VOLUME> 202.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaf62cde8>
