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 CHEM017575: Ipriflavone
3747 -OEChem-09042105043D 37 39 0 0 0 0 0 0 0999 V2000 4.5819 -0.2210 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 1.6340 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -2.0609 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.7748 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 0.5129 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 0.2916 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.5607 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -0.4015 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.9498 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 0.7016 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -1.8814 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -1.6901 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 0.2558 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 1.4570 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 1.7860 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 -0.2962 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 0.3318 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 0.1458 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 0.2982 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 0.1120 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 0.1882 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 0.9034 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 1.7083 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -2.8926 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.5508 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 2.4210 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3621 2.4098 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 2.3944 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 1.4926 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.2703 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -1.1671 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0021 -0.6826 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 0.4168 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 0.0845 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 0.3573 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0149 0.0262 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 0.1619 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3747 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 13 8 10 12 4 11 3 9 5 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.03 14 -0.07 17 -0.15 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.09 5 0.08 6 -0.01 7 0.28 8 0.08 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 7 15 16 hydrophobe 6 13 17 18 19 20 21 rings 6 2 4 5 6 9 14 rings 6 4 5 8 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00000EA300000001 > <PUBCHEM_MMFF94_ENERGY> 69.9339 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17749387118071220400 10366900 7 18272083894410800947 10670039 82 18261684662697957028 10906281 52 18270977794224057971 11287383 113 16950286212613182420 11545043 162 13973958822859974967 11796584 16 13973965398175428236 12011746 2 18413107255673331540 12236239 1 17632578245230533969 12390115 104 18058181526578733985 12730499 353 18408327683460810194 12788726 201 17917433060096677889 13140716 1 18267581497295223313 13288520 33 15913325802037593941 13533116 47 17095796621579990386 13760787 5 18340483374634960943 13782708 43 12966835862873738341 13862211 1 18341324522441762138 14528608 73 18272365386720451908 14790565 3 18341621369022419128 15048467 5 16805323292534981558 15183329 4 16272215175898046444 15196674 1 18339078164393689545 19489759 90 15646771180814715165 200 152 18272925004280333537 20645477 70 18264764372443395787 21033648 29 18187909682594061725 21150785 3 17917425470978908837 21236236 1 18338797943922631691 21267235 1 18131070468061837047 21641784 216 18189067420967207564 22079108 93 16443066140481429440 221357 26 18131917040412657752 2297311 6 15051733101723490371 23035841 295 17275386495146878919 23198884 109 17060342928533377291 23402539 116 16559030476358629297 23522609 53 17488205796977411848 23536379 177 15698002924762628922 23557571 272 14261357942625234611 23559900 14 18059003016298875432 23569914 2 15434214833704089492 23569943 247 17487631723001041854 29717793 49 17489875929934000044 335352 9 18411702097979392326 34934 24 18408879655024116242 3545911 37 18260833696120864118 3759504 43 17676769850496456939 4340502 62 16732700541220696906 4463277 17 18412827975662604329 5104073 3 18189049789767163744 542803 24 17561082509828695257 59755656 215 18410017602947194606 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 14.77 1.59 1.02 3.46 0.33 0.2 -3.55 2.71 1.38 -0.1 -0.75 -0.06 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 905.033 > <PUBCHEM_SHAPE_VOLUME> 225.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017575: Ipriflavone
