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Showing structure for T3D0979: m-Cumenyl methylcarbamate
6143 -OEChem-10171906193D 29 29 0 0 0 0 0 0 0999 V2000 1.5730 0.2595 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -0.2718 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -0.5717 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -0.8776 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 0.1122 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -1.4442 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 -2.0328 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -0.2822 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 1.4334 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 0.6443 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.3600 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 1.9654 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -0.2063 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -1.0881 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -0.3742 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -2.0358 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -2.0925 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -0.6357 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -1.6478 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 -2.6875 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -2.6472 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -1.3079 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 1.7579 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 3.3887 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 2.6924 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -0.4722 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -0.4271 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -1.1431 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -2.0846 0.1244 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 13 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 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 M END > <PUBCHEM_COMPOUND_CID> 6143 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 29 43 52 14 36 67 64 41 20 30 35 19 62 25 63 26 10 57 71 53 13 56 42 9 54 49 12 48 44 8 3 47 4 61 60 46 69 27 45 55 7 28 16 24 70 15 59 5 66 21 68 6 22 58 40 39 37 38 33 23 34 18 11 17 2 51 50 32 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 0.78 14 0.3 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.73 4 0.14 5 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 donor 3 4 6 7 hydrophobe 6 5 8 9 10 11 12 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> 2 > <PUBCHEM_CONFORMER_ID> 000017FF00000001 > <PUBCHEM_MMFF94_ENERGY> 34.204 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11127187 94 18335974290455556269 11543360 7 15213020496065734674 11769659 78 17987231308395599199 12032990 46 18336267924220950651 12138202 97 18121205498664684341 12532896 13 17409377173896211568 12553582 1 18335692879845852443 13024252 1 16588599603867706889 13296908 3 18343575244508637576 16945 1 18263914454540080193 18186145 218 16660361510712985724 19141452 34 18060420235716936767 19766037 51 17968947525390031539 20279233 1 17775002349604105262 20281407 28 18272650151562964082 20281475 54 18201721798842607934 20361792 2 18337107985817679079 20645476 183 17459467745835008765 20645477 70 17903621227732554511 20711985 344 18189598502378771185 20871998 184 18342176626873470861 20871998 22 18265613367508445953 20871999 31 18187354403393838821 21061003 4 17346594166812626184 21713013 43 16805884129802908251 22213442 358 18412539942233857356 23402539 116 18113335285054436558 23557571 272 18341616962812981300 23559900 14 18196925583947935986 2748010 2 18191567830794038477 3071541 250 18188780581401789429 58051976 100 18261958427559082678 7364860 26 17910673494806662049 81228 2 18335976476768502697 83771 10 18341615948815324259 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 6.88 2.16 1.02 7.26 0.8 -0.02 -4.93 -0.07 -1.55 -0.36 -0.36 -0.33 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 551.902 > <PUBCHEM_SHAPE_VOLUME> 157.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0979: m-Cumenyl methylcarbamate