Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM017564: Artemisinin
68827 -OEChem-10111914533D 42 45 0 1 0 0 0 0 0999 V2000 -0.4252 -0.6113 -1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.2966 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -1.5145 0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 -1.9136 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -1.7230 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 0.2179 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1855 1.3234 -0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3016 0.8085 -0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8010 2.5229 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0232 -0.5876 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6603 1.9621 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 0.7824 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 3.0536 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -0.3230 -0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8713 -1.6894 -0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9166 -0.6370 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 3.6752 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -1.2026 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.1884 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 -3.0359 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 1.7028 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 1.2244 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 2.1866 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.0728 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 2.4140 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 1.6037 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 1.4602 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 0.8092 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 3.8461 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 3.5112 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 -0.9953 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 -0.8890 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -0.6443 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 4.0140 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 3.3801 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 4.5304 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -0.6475 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.8615 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.7153 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 -2.9755 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -3.4025 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -3.7891 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68827 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.28 10 0.56 14 0.06 15 0.56 18 0.66 2 -0.56 3 -0.43 4 -0.28 5 -0.57 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 5 acceptor 6 3 6 8 10 14 18 rings 6 6 7 8 9 11 13 rings 9 1 2 4 6 7 10 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00010CDB00000001 > <PUBCHEM_MMFF94_ENERGY> 72.4844 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.467 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18339372863458815860 10863032 1 18336826493302370639 10948715 1 17905335021960922737 10967382 1 17546728608861182069 1100329 8 18337382747792362649 11578080 2 17059763546240985945 11680986 33 18197495349508196541 12423570 1 12930861551545724669 12491281 212 18191035507914320680 12553582 1 18411702101377794399 12788726 201 18411986823254510467 13027679 85 18337116773157509165 13140716 1 18339078297495412961 13538477 17 18334858269042000990 14223421 5 17832422377686799667 14617773 55 18261675870313968858 14787075 74 17903086869165003980 14790565 3 18124332522709509177 14817 1 14659090223079173596 15001771 113 18335983159304455287 15076042 46 18266177227746858182 15375462 189 18261684756263746194 15906896 17 18198054790198855359 16752209 62 18267862774729857341 16945 1 18411702045521795711 19591789 44 16537362086956207126 19868273 325 18340214067179066382 20510252 161 18199752431699178401 20905425 154 18198346341063763020 21041028 32 18124331633782173321 21524375 3 17551783725149575492 21731228 192 17764864697951391248 22344851 341 18124031501203947153 23184049 29 18411133675240538548 2334 1 18122625221536911253 23402539 116 18127109902102219109 23419403 2 16385005406389385858 23557571 272 18201432520590867682 23559900 14 18341333302288475012 2748010 2 18197210562768822469 34934 24 18340764956880398108 427121 178 17053018849848167977 58807428 26 17546724855054335185 589210 1 18266173018805482573 6438718 38 17916867907220749973 7364860 26 17837214044812193375 7832392 63 18340771562967126875 81228 2 18342454785956087457 90525 40 18050567343914921855 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 4.42 3.72 1.08 1.82 2.7 -0.05 -2.25 -0.43 -1.65 0.88 0.25 -0.34 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 823.765 > <PUBCHEM_SHAPE_VOLUME> 202.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017564: Artemisinin
