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 CHEM004150: Furan, tetrahydro-
8028 -OEChem-09232115443D 13 13 0 0 0 0 0 0 0999 V2000 1.2328 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -0.7202 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 0.7210 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.1560 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 1.1557 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -1.3279 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -0.7757 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.3292 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 0.7766 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.4889 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -1.9589 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 1.4885 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 1.9583 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8028 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 4 0.28 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 5 1 2 3 4 5 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00001F5C00000001 > <PUBCHEM_MMFF94_ENERGY> 4.873 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8934459422386089895 16714656 1 17620205230145170438 20096714 4 18411706452110905065 21015797 1 9151180852212108359 21040471 1 18195529186098808441 5943 1 13065861874110754583 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 1.38 1.32 0.63 0 0.04 0 -0.03 0 0 0 0 0.04 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 183.391 > <PUBCHEM_SHAPE_VOLUME> 62.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004150: Furan, tetrahydro-