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Showing structure for T3D0935: 3-(1-Ethylpropyl)phenyl methylcarbamate
12643 -OEChem-10171906593D 35 35 0 0 0 0 0 0 0999 V2000 1.9619 -0.6854 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 0.7477 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 0.3263 0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 0.6379 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 0.5430 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 2.1120 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.2678 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -0.8435 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 2.3148 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -0.0494 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -1.2821 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -0.8806 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -2.1132 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -1.9125 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 0.1916 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 1.1611 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 0.3188 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 0.8392 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 1.2526 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.7166 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 2.5150 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.5874 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.8284 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -1.1686 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 3.3833 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 1.8331 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 1.9141 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 0.7505 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -1.4479 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.9167 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -2.5641 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -0.1890 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 0.5283 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 1.9019 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 1.6650 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 32 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 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12643 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 58 55 21 70 65 39 33 57 37 60 24 74 38 56 8 50 7 59 14 51 29 40 71 68 73 6 17 35 15 9 64 66 13 32 4 54 72 69 61 41 27 16 75 46 10 2 44 62 30 49 31 34 18 25 43 5 3 22 52 11 19 20 45 67 42 28 53 47 36 63 26 12 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.78 16 0.3 2 -0.57 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.37 4 0.14 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 donor 1 8 hydrophobe 1 9 hydrophobe 6 7 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000316300000001 > <PUBCHEM_MMFF94_ENERGY> 34.4097 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10803635 8 12679470768034413904 11132069 177 18340781406958478739 11221954 11 17831854655761326061 11543360 7 13470106541368406112 12173636 292 17489874825441680537 12363563 72 11674885493410432376 12403814 3 18408884070482345233 12892183 10 17676483943677524968 13214271 11 18040713671152136861 13296909 8 16805605828727453205 13583140 156 18042398045788367090 13675066 3 18333447626047038152 14289901 80 17530978950928137890 14614273 12 18272078414148815927 15279308 16 18189335680265419113 15309172 13 18131357388550689923 15342168 16 17988368048937320049 15375462 478 17894353288880099197 15775835 57 18342735217508894160 16945 1 18333740125735591511 1741750 31 17847059999867296858 17834072 14 12829774110440580587 18186145 218 17775290439357939710 18219364 16 18273210893871832921 18380122 1 18265350438374495187 200 152 17023458763350704123 20645477 56 18272652389668212648 21296965 12 18337100160366218989 21524375 3 18343016705254819430 22959321 28 18187652417888575445 23402539 116 18114178679234823611 23557571 272 17970935300784566213 23559900 14 17679603154822962351 25 1 16988570073863693306 27216 239 18335415747107295569 2748010 2 18195534683799210143 3286 77 16443352021862626316 6049 1 18048056081180266079 633830 44 17203058374130432676 81228 2 17913757594641635279 9925002 15 17909273825167791031 > <PUBCHEM_SHAPE_MULTIPOLES> 312.55 7.22 2.18 1.62 9.05 0.15 0.1 3.67 3.29 -1.02 -1.25 -1.57 0.02 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.805 > <PUBCHEM_SHAPE_VOLUME> 182.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0935: 3-(1-Ethylpropyl)phenyl methylcarbamate