Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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.
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Showing structure for T3D4577: Hydroquinone
785 -OEChem-09032120293D 14 14 0 0 0 0 0 0 0999 V2000 2.7558 0.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9202 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.9203 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 785 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000031100000001 > <PUBCHEM_MMFF94_ENERGY> 17.2898 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410858763158453070 18185500 45 18410852178794357127 20096714 4 18338799017194314155 21040471 1 18338517542185870531 23235685 24 18410853265399964484 23402655 69 18195508317802667005 23552423 10 18045228141510753006 29004967 10 18261399935618171313 5084963 1 18343864419966084017 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 2.84 1.38 0.59 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 319.077 > <PUBCHEM_SHAPE_VOLUME> 86.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D4577: Hydroquinone