Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB000761 (Cyclohexane)
8078 -OEChem-09042102123D 18 18 0 0 0 0 0 0 0999 V2000 -1.2838 -0.6910 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 0.7662 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -1.4573 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.4573 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -0.7663 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 0.6911 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 -1.1746 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -0.7314 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 0.8110 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.3025 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -1.5425 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -2.4771 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.5425 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 2.4771 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -0.8111 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -1.3026 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 1.1746 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.7315 -1.3194 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 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8078 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00001F8E00000001 > <PUBCHEM_MMFF94_ENERGY> -3.5609 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18049457116586536972 20096714 4 17907303508551530834 21040471 1 18338796835377353517 29004967 10 17753336657820641491 > <PUBCHEM_SHAPE_MULTIPOLES> 123.48 1.68 1.68 0.67 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 230.793 > <PUBCHEM_SHAPE_VOLUME> 75.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB000761 (Cyclohexane)