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Showing structure for T3D0960: Dimetan
31201 -OEChem-10171907373D 32 32 0 0 0 0 0 0 0999 V2000 -1.2566 0.3086 0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 2.4851 -0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -0.3789 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -0.0488 0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.0770 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -0.9677 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 0.2351 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -1.3814 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -2.2355 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 0.3175 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 1.4583 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.4297 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -0.0680 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -0.4028 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.3258 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -1.0320 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -1.8210 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 0.2176 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 0.3674 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -1.4826 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -2.3204 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 -0.5949 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.0698 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -3.1866 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -2.3440 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 2.3367 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 0.4535 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -1.2564 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -0.6684 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 0.5740 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -0.5107 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 1.1958 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31201 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 16 9 30 29 8 18 11 19 20 12 1 25 27 7 21 26 28 6 22 15 23 24 10 5 17 3 4 14 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.23 10 -0.06 11 0.49 12 -0.14 13 0.78 14 0.3 15 0.3 2 -0.57 26 0.15 3 -0.57 4 -0.66 6 0.14 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 3 5 8 9 hydrophobe 6 5 6 7 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 5 > <PUBCHEM_CONFORMER_ID> 000079E100000002 > <PUBCHEM_MMFF94_ENERGY> 34.3328 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18343303686273972001 11031198 65 18262807383416247012 11471102 20 18334572455963776344 12346645 6 18342174492359231132 12616999 72 17703795859228639479 12932764 1 17458340836536920907 13581323 91 16845565405574918539 14144814 61 17632578262410325193 14251717 144 18410851079361883087 14350558 41 17561081380205025007 15219456 202 17894914074280714689 15279307 12 18201153381269420047 15477762 27 18409726240496734874 15757776 16 18411416190032046414 16945 1 18335134311127772704 18186145 218 18335145275936686291 19422 9 18202003231249453827 19786989 88 18115019839425314692 20279233 1 17603581954700266027 20339313 130 18342464698735266888 20559304 39 17632574950526361873 20645477 70 18336257986094129359 20671657 53 18263924332843255914 20871998 22 18127132961882221630 21499 59 18120093033510722652 21501502 16 18266737063823031787 21524375 3 18124031497267857644 21730867 7 18113333124179510538 21947302 44 18261113006212388264 2255824 54 18410296904243087754 22802520 49 17823685387329763805 23402539 116 18195519299538053114 23419403 2 16591637559190840594 23557571 272 16588027948089137141 23598291 2 18202010897497110301 25 1 18263932196954936984 2748010 2 18121485861698331188 3286 77 17967810505311894375 474 4 18265613380198578176 581208 293 18409442626341324808 6049 1 17676209048469509213 7364860 26 18202562895510819240 77492 1 18060704991826751777 81228 2 17618783557589704552 81539 233 18187928455848282548 > <PUBCHEM_SHAPE_MULTIPOLES> 286.1 6.92 1.89 1.19 7.67 0.44 0.13 -0.98 0.09 -2.63 0.14 0.51 -0.29 -0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 575.79 > <PUBCHEM_SHAPE_VOLUME> 167.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0960: Dimetan