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Showing structure for T3D0912: 4-Methylformamido-3,5-xylyl methylcarbamate
25069 -OEChem-10171907373D 33 33 0 0 0 0 0 0 0999 V2000 2.5478 0.0009 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 -0.0012 -1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -0.0029 -1.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 0.0000 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 0.0004 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.0005 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 1.2084 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -1.2076 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 1.2086 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -1.2075 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 0.0007 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 2.5183 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -2.5180 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 0.0005 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 -0.0008 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0001 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -0.0003 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 2.1445 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -2.1433 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 2.6146 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 3.3646 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 2.6147 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -3.3640 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -2.6133 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -2.6154 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 0.0010 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -0.8909 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 0.8917 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -0.0011 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.0026 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 0.8970 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 -0.0120 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -0.8855 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25069 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 44 36 23 53 50 42 34 21 43 11 12 33 3 48 28 37 19 10 41 40 18 38 35 47 32 7 46 16 27 26 39 52 6 49 20 9 31 25 4 45 24 51 30 29 17 13 15 22 8 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.23 10 -0.15 11 0.08 12 0.14 13 0.14 14 0.3 15 0.57 16 0.78 17 0.3 18 0.15 19 0.15 2 -0.57 29 0.06 3 -0.57 30 0.37 4 -0.48 5 -0.73 6 0.12 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 5 donor 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000061ED00000001 > <PUBCHEM_MMFF94_ENERGY> 66.8325 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18338790122623356533 11680986 33 18054499485564873057 12119455 92 13840262611079165200 12236239 1 17530964688053774274 13140716 1 18266744768967461521 13288520 33 16200432476910066845 13538477 17 18114172064695063666 13760787 19 16877654665274311043 13760787 5 18335417924486630451 14115302 16 18261113010470354340 14420673 8 10372831678528262732 14911166 2 18410848880443986191 14993402 34 18334008397829677885 16752209 62 18337940195602482065 16945 1 18410567392661488803 18186145 218 18409163354746205625 187816 3 18411132541627615885 19784866 240 15410901777307435420 20645476 183 17603583058000920275 20645477 70 16773805754051265502 20871999 31 18342457006681428852 21339142 51 18262241126506683027 21501502 16 18050278176952477689 21637258 2 15410598290533623325 22713019 99 18059283344719504951 2334 1 17977941620419815313 23379529 103 17340106146540767495 23402539 116 18343302543860131188 23493267 7 17385436605771518993 23557571 272 18196100060799536986 23559900 14 18341051917516672440 25147074 1 18122617254488485809 2748010 2 18051122885308253251 2838139 119 16081635725727916023 3286 77 16271917259544070105 3759504 43 17458343061187919411 4175511 318 17967530185881768591 465052 167 12390935917545850557 53812653 8 18335702693666184561 559249 180 18192150392048161946 9709674 26 18201451225057605198 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 9.01 1.77 1.17 9.27 0 -0.37 0 -3.68 -1.31 0.32 -0.63 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.336 > <PUBCHEM_SHAPE_VOLUME> 184.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0912: 4-Methylformamido-3,5-xylyl methylcarbamate