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 CHEM024188: 5-Hydroxy-3,3',4',6,7,8-hexamethoxyflavone
136417 -OEChem-09042102413D 52 54 0 0 0 0 0 0 0999 V2000 0.0920 -0.5245 0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -2.6807 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 2.9556 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.3696 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 0.1509 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 2.3596 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 3.2765 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.6407 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 -0.9241 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.9671 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -0.3069 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.5706 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 -1.4302 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 2.1341 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 1.1289 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 1.8547 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 0.1792 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -1.2731 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.0042 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -0.0494 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 0.0371 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -0.4196 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 -0.5616 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -0.3330 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -3.3274 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 3.3503 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.5592 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 0.2734 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.4780 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4394 -2.3203 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 0.0531 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 0.2115 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -0.4412 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 3.0585 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -2.7508 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -4.3105 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -3.4655 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 4.2533 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 3.5947 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 2.5873 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -2.0858 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -3.6346 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -2.1814 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 1.1619 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 -0.6202 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 0.3777 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 1.2587 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4168 0.8780 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 0.1419 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 -2.8331 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -2.4475 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -2.7585 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 28 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 14 2 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 136417 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 14 18 2 15 10 4 17 6 8 9 12 7 16 3 11 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.16 10 0.09 11 0.08 12 0.05 13 0.08 14 0.47 15 0.08 16 0.09 17 0.03 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 14 16 rings 6 10 11 13 15 18 19 rings 6 17 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000214E100000001 > <PUBCHEM_MMFF94_ENERGY> 151.3076 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.957 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17773570867560627383 11227688 84 17838619959697744670 11796584 16 16587737625616811386 11963148 33 18335698386073670850 12236239 1 17846225492343452337 12553582 1 18411980234949102579 12596602 18 16774076284654824802 13140716 1 18194967572265254064 13402501 40 18260272983787752499 13544653 18 18335708216967954445 13782708 43 17603868940125766939 14840074 17 18202562877945835119 15183329 4 18268976623934602285 15927050 60 17549266277778116404 17349148 13 17561085838945216949 17357779 13 18260824891269414261 17492 89 18193839245823727866 1813 80 18270700700225129645 19301676 85 16680631759333803623 200 152 18343019982525616185 20028762 73 18130511924202088446 20511986 3 17560508590988086561 20645477 70 18334859450015595689 21033648 29 17822561815822696333 21033650 10 16443061665262981765 21197605 99 18123761012886156675 21267235 1 18412271631700829762 21623969 137 18336551602600578979 21641784 216 18041861531623001492 22393880 68 17967523593571296947 23557571 272 17168143460011105725 23559900 14 18260260858873418929 23569914 152 17257346571726249383 24771293 8 18130498734853349280 2871803 45 18335417929018818386 314194 84 18273213118780838919 34797466 226 16878515638544557813 3737641 26 18129108826768241270 3882209 13 17107595304390591955 46194498 28 17604712330142613301 463206 1 18341609386147682511 5104073 3 18268989774881525472 5283173 99 17749097860497770549 5309563 4 18409735054012342899 57527295 17 17896296096784722251 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 14.36 3.42 1.35 5.51 0.66 0.29 -7.38 0.39 -2.07 0.77 2.2 -0.18 1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1225.056 > <PUBCHEM_SHAPE_VOLUME> 310.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024188: 5-Hydroxy-3,3',4',6,7,8-hexamethoxyflavone
