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Showing structure for CHEM024272: (-)-Norushinsunine
5319820 -OEChem-03242300243D 36 40 0 1 0 0 0 0 0999 V2000 2.7907 2.4217 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -2.7506 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 -2.0214 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 3.2638 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 1.9225 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6046 0.8767 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 1.5049 0.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2455 -0.4956 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 1.2902 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 2.7552 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 0.0923 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 3.6513 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -0.8724 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -1.3941 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 0.3411 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -0.9854 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -0.2686 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -2.1522 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 -3.1382 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -1.5523 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -2.4891 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 1.9848 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.5294 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 2.9303 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 3.0268 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 3.9387 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 3.6002 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 4.6926 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 0.6380 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.4507 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -2.9197 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 3.2682 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -3.6750 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -3.8150 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -1.8162 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -3.4874 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319820 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 0.14 11 -0.14 12 0.27 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.56 2 -0.36 20 -0.15 21 -0.15 26 0.36 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.4 35 0.15 36 0.15 4 -0.9 5 0.41 6 -0.14 7 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 2 3 14 16 19 rings 6 11 13 17 18 20 21 rings 6 4 5 6 9 10 12 rings 6 5 6 7 8 11 13 rings 6 6 8 9 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00512C8C00000002 > <PUBCHEM_MMFF94_ENERGY> 59.3481 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.068 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18123725610425213298 10411042 1 18338237183896298034 10608611 8 18341045203828550466 10616163 171 18411140264126513638 10693767 8 17479986741928071405 10967382 1 18050567644567933250 1100329 8 18195810665281114640 11578080 2 17097460246780703246 11680986 33 18411415154828766573 116883 192 18411417306364827871 12173636 292 17904762180813746820 12403259 226 18341609308806784834 12553582 1 18337962314657838311 13140716 1 18411417340698030280 13583140 156 14117508788486176711 138480 1 15600045952096243605 14178342 30 18197214969558223361 14223421 5 18411978091844480088 14790565 3 17763757489838068968 15042514 8 18264212417838140155 16945 1 18410854317846332556 19591789 44 17618507579901840795 20028762 73 18129657484093407295 20510252 161 18125439705037157705 20645477 70 17542774761365227119 20739085 24 18122092989606491683 20775438 99 17622391330350486535 20905425 154 18340495563941960484 21501502 16 18410860992130441618 23184049 29 18409445882095366162 2334 1 18195243545130278292 23557571 272 18127980715723205750 23558518 356 18260830397296045008 23559900 14 18340760439334542336 238 59 16383641608244499357 2748010 2 18268420403361282004 3084891 72 17547565977349996234 3091708 16 9206742456334895769 335352 9 18339079268115836895 350125 39 18338525114588311993 352729 6 17834397821697178890 54173680 148 18337954493442926682 6443956 14 18192147312034156887 7364860 26 17978231891421034483 81228 2 18333734606675956601 8809292 202 18195810669865848798 9709674 26 18198622129857104334 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 5.65 4.42 0.68 3.59 0.36 -0.01 -1.45 -0.09 -2.79 0.07 0.08 0.04 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.575 > <PUBCHEM_SHAPE_VOLUME> 209.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024272: (-)-Norushinsunine