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 CHEM004034: Dicyclopentadiene
45356248 -OEChem-10091907233D 22 24 0 1 0 0 0 0 0999 V2000 0.4951 -0.6672 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4216 0.7500 -0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9742 -1.0784 0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0066 1.1699 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4253 0.1802 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -1.2378 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -0.7997 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 0.5367 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 1.1302 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 0.0161 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -0.6070 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.7246 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 -2.0189 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.2267 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 0.3345 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.1906 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -1.4959 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -2.0880 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -1.5403 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 1.0642 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 2.1327 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -0.0036 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 45356248 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 10 -0.29 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 3 0.14 4 0.14 6 0.14 7 -0.29 8 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 5 1 2 6 9 10 rings 7 1 2 3 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 02B414D800000001 > <PUBCHEM_MMFF94_ENERGY> 83.7703 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.202 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 15459852726418174313 12897270 3 18341323487333317614 13024252 1 17385728006000684949 137420 1 8708231593851982283 16945 1 18411978061521239604 18185500 45 18272367598401736598 20653085 51 18114458959804483149 21040471 1 18113894914465388108 21922407 69 16988847206549177450 23552423 10 18335139782557574054 2748010 2 17472702901999769636 29004967 10 18334864943173252632 369184 2 18410292523117697240 5084963 1 18337953497247884352 528886 8 18410564072577967537 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 3.02 1.35 0.98 1.17 0.03 -0.1 -0.01 0.39 0.12 0.03 -0.49 0.01 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 461.92 > <PUBCHEM_SHAPE_VOLUME> 108.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004034: Dicyclopentadiene