Biomarker data
Biomarkers
Microbial metabolites
Concentrations
Reproducibility
Correlations with exposures
Candidates from metabolomics
Associations with microbiota
Associations with cancer risk
Classifications
Compounds
Foods
Cancers
Biospecimens
Analytical methods
Cohorts
Publications
Structure search
Downloads
About
What is Exposome-Explorer?
Database statistics
Database releases
Related databases
Useful references
Credits and citing
Contact us
Showing structure for #
11763012 -OEChem-12272218243D 27 28 0 0 0 0 0 0 0999 V2000 1.2404 -3.3732 -0.6812 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 2.7961 1.1222 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -0.1787 2.9635 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 1.5751 -1.6719 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -1.2952 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.7178 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -0.8049 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -0.6424 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -1.5948 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.4941 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 0.2348 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 1.0176 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -1.0714 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.0733 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.5504 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 0.5879 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 0.1106 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 0.6798 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 1.3704 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 1.1009 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -1.6737 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -0.9950 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 1.0325 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 0.1716 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 2.1585 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 0.6412 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 1.8227 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11763012 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 4 24 21 11 3 14 9 13 7 2 17 26 22 23 5 25 20 10 6 15 8 19 18 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.11 10 -0.15 11 0.08 12 0.11 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 0.28 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.11 4 -0.11 5 -0.17 6 -0.36 7 0.08 8 0.08 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 6 7 9 10 11 12 13 rings 6 8 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00B37D4400000001 > <PUBCHEM_MMFF94_ENERGY> 67.0099 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410851096515664549 12251169 10 12396299240264911139 12596599 1 17704074048645292708 12633257 1 16153973725338258757 12730499 353 18410011027146483759 12892183 10 12974149762317800876 13009979 54 16843602661297874787 13134695 92 18266442232009467306 13764800 53 17385445393205898009 14178342 30 15574725698315621803 14252887 29 10881670313596023992 14341114 328 14996573944568445804 14787075 74 14060411386147514770 15209294 21 14779264245756270424 15210252 30 18259983756300653324 15842332 3 17273423764097388107 16752209 62 15841261555074310063 16945 1 18271810090267032986 1813 80 17412193053561698118 18186145 218 18129949000102347040 18219364 16 18336838575087592171 19862831 5 17489583489262145701 20600515 1 16298397842127379687 20645476 183 17775273963900621479 20645477 70 18338521828679893698 21033648 29 18114178674407359632 212916 134 16660633021940810057 21639500 275 18342454833243127058 22289505 5 18266165137430036949 231179 274 18334294275427357432 23402655 69 18272365343749744989 23403322 49 13110969712218225349 23493267 7 17313101968862553416 23557571 272 17096392586456761995 23559900 14 16444199594951526163 23598291 2 17345203194161489998 238 59 18342167873545466099 25 1 18412268332918280034 27216 239 17603590772104659177 2748010 2 17554052422224121642 3060560 45 18202274806326521558 3082319 5 17275100639350888507 3472631 163 17022900151377347813 474 4 18272080634446343856 495365 180 18199166503670671552 633830 44 17702685348532561552 76465 3 12175623966636102972 77492 1 17346038849011139851 7808743 9 17458064893109075900 81228 2 16968854469105476986 90316 7 14201392768695386951 > <PUBCHEM_SHAPE_MULTIPOLES> 403.04 9.15 2.61 2.08 2.95 1.02 0.92 -5.45 -4.94 -2.88 -0.14 2.3 -0.55 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.084 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001288 (4'-MeO-BDE-49)
×
3D Structure for EE001288 (4'-MeO-BDE-49)
×
11763012 -OEChem-12272218243D 27 28 0 0 0 0 0 0 0999 V2000 1.2404 -3.3732 -0.6812 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 2.7961 1.1222 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -0.1787 2.9635 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 1.5751 -1.6719 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -1.2952 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.7178 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -0.8049 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -0.6424 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -1.5948 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 0.4941 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 0.2348 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 1.0176 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -1.0714 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.0733 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.5504 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 0.5879 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 0.1106 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 0.6798 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 1.3704 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 1.1009 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -1.6737 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -0.9950 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 1.0325 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 0.1716 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 2.1585 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 0.6412 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 1.8227 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11763012 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 4 24 21 11 3 14 9 13 7 2 17 26 22 23 5 25 20 10 6 15 8 19 18 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.11 10 -0.15 11 0.08 12 0.11 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 0.28 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.11 4 -0.11 5 -0.17 6 -0.36 7 0.08 8 0.08 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 6 7 9 10 11 12 13 rings 6 8 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00B37D4400000001 > <PUBCHEM_MMFF94_ENERGY> 67.0099 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410851096515664549 12251169 10 12396299240264911139 12596599 1 17704074048645292708 12633257 1 16153973725338258757 12730499 353 18410011027146483759 12892183 10 12974149762317800876 13009979 54 16843602661297874787 13134695 92 18266442232009467306 13764800 53 17385445393205898009 14178342 30 15574725698315621803 14252887 29 10881670313596023992 14341114 328 14996573944568445804 14787075 74 14060411386147514770 15209294 21 14779264245756270424 15210252 30 18259983756300653324 15842332 3 17273423764097388107 16752209 62 15841261555074310063 16945 1 18271810090267032986 1813 80 17412193053561698118 18186145 218 18129949000102347040 18219364 16 18336838575087592171 19862831 5 17489583489262145701 20600515 1 16298397842127379687 20645476 183 17775273963900621479 20645477 70 18338521828679893698 21033648 29 18114178674407359632 212916 134 16660633021940810057 21639500 275 18342454833243127058 22289505 5 18266165137430036949 231179 274 18334294275427357432 23402655 69 18272365343749744989 23403322 49 13110969712218225349 23493267 7 17313101968862553416 23557571 272 17096392586456761995 23559900 14 16444199594951526163 23598291 2 17345203194161489998 238 59 18342167873545466099 25 1 18412268332918280034 27216 239 17603590772104659177 2748010 2 17554052422224121642 3060560 45 18202274806326521558 3082319 5 17275100639350888507 3472631 163 17022900151377347813 474 4 18272080634446343856 495365 180 18199166503670671552 633830 44 17702685348532561552 76465 3 12175623966636102972 77492 1 17346038849011139851 7808743 9 17458064893109075900 81228 2 16968854469105476986 90316 7 14201392768695386951 > <PUBCHEM_SHAPE_MULTIPOLES> 403.04 9.15 2.61 2.08 2.95 1.02 0.92 -5.45 -4.94 -2.88 -0.14 2.3 -0.55 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.084 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$