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 CHEM023901: 7,8,2',4'-Tetrahydroxyisoflavone
5378260 -OEChem-10171914063D 31 33 0 0 0 0 0 0 0999 V2000 1.3706 1.6675 -0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -2.0956 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 2.0905 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.2066 2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -0.0429 0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2203 -0.0782 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -0.7335 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 0.2518 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 0.5744 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -0.9625 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 0.1657 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 1.4422 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -1.8097 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 0.8138 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 0.1462 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 0.1029 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -0.2589 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -1.5677 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 0.0644 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 0.0211 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 0.0018 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 2.3906 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -2.8359 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 0.1158 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -2.4105 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.0493 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.0277 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 2.7001 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 0.1815 2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 -0.8999 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 -0.0803 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5378260 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 6 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.16 10 0.47 11 0.03 12 -0.07 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.09 8 -0.01 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 12 rings 6 11 15 16 19 20 21 rings 6 7 9 13 14 17 18 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> 108 > <PUBCHEM_CONFORMER_ID> 005210D400000001 > <PUBCHEM_MMFF94_ENERGY> 62.8917 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.705 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967807298142592248 10366900 7 17894920589935948322 11370993 70 15936411117429366763 11471102 20 18409448090056547084 11578080 2 12469753364505487615 11796584 16 16225766290277184938 12107183 9 17196026846862820731 12236239 1 17846779603053646645 12403259 415 18040707065534809589 13140716 1 18266176317825649888 13533116 47 17703507705630959446 13583140 156 17313101964646466962 13760787 5 18413387639744277396 13862211 1 18338514141384597134 14386348 63 17749393663184199785 14573314 32 16877659028771205135 15196674 1 18338233885540093790 15375358 24 17822009821787210001 15788980 27 17313105263007276599 15848702 151 17916873404483457534 15961568 22 15864360206930212460 16945 1 18410577267244976118 17349148 13 18272932713029347938 1813 80 18271259217883000116 19489759 90 16370723716896826871 200 152 18343579625496579161 20279233 1 17748832903479619619 20645477 70 18335417929003384030 21033648 29 18041544906127316668 21033650 10 16414103861792040296 21267235 1 18411705353147994590 21641784 216 18042140786296870508 23175994 123 18040720264343992773 23402539 116 15985097509993513381 23557571 272 16877939404109649237 23559900 14 16732986379974097490 23569943 247 17628373584102679462 26918003 58 18186804677243606721 335352 9 18410575102913905126 34797466 226 15123510358371195144 4340502 62 16660361467810987458 474 4 18343304772995617458 5104073 3 18263921046998226248 5283173 99 17749943350416424237 542803 24 17703792522244667845 602551 16 15267046082159396958 77492 1 17775286054111966933 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 11.46 1.56 1.1 2.48 0.06 0.28 -0.01 -0.48 -1.96 -0.07 1.49 -0.04 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.756 > <PUBCHEM_SHAPE_VOLUME> 208.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023901: 7,8,2',4'-Tetrahydroxyisoflavone
