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Showing structure for CHEM004899: BUTYL CINNAMATE
5273465 -OEChem-10091915173D 31 31 0 0 0 0 0 0 0999 V2000 2.1173 -0.0414 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 2.0731 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 -0.6549 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -0.1592 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 0.4872 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -1.3080 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 0.2033 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 0.8675 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 0.8149 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.1360 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -1.1523 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.9955 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0787 -1.7313 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 0.4165 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -0.9468 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -1.1729 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -1.3990 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 0.3708 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 0.5551 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 0.9910 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 1.2134 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7245 -2.0229 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -1.8422 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -0.9302 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 1.8957 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -0.9361 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -1.7963 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 2.0587 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -2.7918 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 1.0271 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1740 -1.3973 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5273465 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 30 6 13 4 28 10 29 21 5 15 17 2 18 14 22 19 11 16 26 25 24 27 8 9 20 3 23 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 5 0.28 7 0.03 8 0.71 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 6 hydrophobe 6 7 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050777900000001 > <PUBCHEM_MMFF94_ENERGY> 28.5332 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 9151170961488059626 10291535 26 14764077692970347531 10354089 29 12607403295903702626 10803635 8 18040709247320082375 10968037 39 18335140899296381390 11128504 68 16588030138474836374 11315181 36 18272654549424943553 12091667 2 17313107427597064180 12555020 224 18338507630150931735 12596602 18 13398631632606267062 12714333 28 13695870329156997270 13288520 33 18410293609992349429 13533116 47 13686311141174886612 13740256 8 18411139160267196936 13862211 1 18343300375096929550 13897977 58 9583522018846929987 13964095 4 18040995107685112829 1420 363 18060422408980613134 14251718 22 18259985985487795300 14251731 8 18334292058986816911 14251752 14 17603857862993192188 14252887 29 17203619164052817190 15048467 5 8862943874964908926 17834072 33 18334579079109425532 17834072 8 18333724715756579629 17834076 25 14779547881106591338 17844677 252 18412832390931429480 200 152 17988924487683007385 20374829 77 18334856112894597704 20767249 213 9151170952491988566 21267235 1 18333736849266245427 22224240 67 16415189080180248198 2297311 6 18334579036033190925 23035841 295 18335139769899460642 23402539 116 18113334202253264308 23559900 14 18338509858774734577 26918003 58 17989207048943513633 3004659 81 18186520999787410478 335352 9 18409445878565433181 351380 3 18412260640742752502 4214541 1 18409448077055951365 42788 4 18409448081450840148 465052 167 18202285797538267598 5104073 3 18270966846489805257 54446538 1 10807927168048261754 559249 180 18409728439688723959 57483677 66 18335417959257877234 59682541 35 18201707472113513058 9709674 26 18046628077753374091 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 15.73 1.53 0.64 19.01 0.03 0.01 6.73 1.39 -0.51 -0.09 -0.09 0.01 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 597.585 > <PUBCHEM_SHAPE_VOLUME> 174.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004899: BUTYL CINNAMATE
