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 CHEM027107: 7-Hydroxy-3,3',4',5,6,8-hexamethoxyflavone
9844898 -OEChem-09042104543D 52 54 0 0 0 0 0 0 0999 V2000 -0.0902 0.7734 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 -1.9379 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -2.7086 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 2.9845 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 0.3249 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.7867 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.9511 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 0.3264 -2.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 0.8514 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -0.6332 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 0.6117 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.3505 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.7375 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -1.8311 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -1.6079 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 1.7628 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -0.0366 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 0.4152 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 1.6629 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.0011 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 0.2259 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 0.2963 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 0.5584 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 0.5230 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -2.6381 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -2.9901 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 3.6950 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 0.4134 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.8950 -2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 1.1067 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -0.2034 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 0.2135 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 0.7181 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 2.5249 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -2.1659 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -3.6640 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.6660 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -2.1804 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.2182 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -3.8794 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 4.6462 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 3.1279 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 3.9025 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -0.4243 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3723 0.3649 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 1.3616 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -0.7073 -3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -1.2506 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -1.6573 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8187 1.3203 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 0.2257 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 1.9960 2.0639 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 15 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 19 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 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 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> 9844898 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 8 9 15 10 6 12 14 16 1 17 4 7 5 13 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.16 10 0.09 11 0.08 12 0.05 13 0.08 14 0.47 15 0.09 16 0.08 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 15 rings 6 10 11 13 16 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> 5 > <PUBCHEM_CONFORMER_ID> 009638A20000000B > <PUBCHEM_MMFF94_ENERGY> 149.5075 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.964 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18197491819403814545 10411042 1 17760363692648824075 10498660 4 18410291372040503845 10670039 82 18262247607965949428 1100329 8 18337954614377556145 11578080 2 17097753687589242943 12236239 1 17531239595930537226 12390115 104 18199477567405350961 12616971 3 16805598205397931582 12788726 201 18044669821785154402 12838862 33 18337091420630348621 12916748 109 18411139117586919648 12954195 1 18128553569406786444 13140716 1 18191868031833032017 13402501 40 18130216155695510200 13540713 5 18192128444438400643 13782708 43 17775294871812292894 14790565 3 18336273422254479565 14840074 17 16878239613775831862 14910302 57 18342181033847514206 14955137 171 18267324182253208195 15131766 46 15431747504184518662 15183329 4 18115606837924260086 16087824 20 18410849951362512237 16752209 62 18334295413641449466 20645477 70 16773806866400218534 21033648 29 17702649077823761200 21033650 10 18337128795498750112 22122407 14 15791740680408463532 22393880 68 18342742871278266310 23366157 5 17679580043540905722 23402539 116 18339634637404605294 23557571 272 18271523199716292072 23559900 14 18343311362245336444 23569914 152 16620108081057425117 34934 24 18410284792946963963 350125 39 18120090585152309298 392239 28 18412543240731980385 469060 322 18335155171774023673 474 4 17603308120180523410 5104073 3 18117559523040198329 59755656 215 18341619182920741982 9981440 41 18187082840827328819 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 14.15 3.25 1.5 8.6 0.22 -0.42 3.42 -1.19 -3.58 0.57 2.86 -0.38 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1225.889 > <PUBCHEM_SHAPE_VOLUME> 309.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027107: 7-Hydroxy-3,3',4',5,6,8-hexamethoxyflavone
