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 CHEM015506: Dicyclohexyl
7094 -OEChem-10091910553D 34 35 0 0 0 0 0 0 0999 V2000 0.7219 -0.0103 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -0.0103 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -1.2639 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 1.2632 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -1.2639 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.2631 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 -1.2609 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.2619 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 -1.2610 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 1.2619 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 0.0101 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 0.0101 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -0.0242 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -0.0242 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -1.3340 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -2.1761 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 2.1595 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 1.3647 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -1.3340 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.1761 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 2.1596 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 1.3645 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -2.1363 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.3485 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.3200 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 2.1530 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.1363 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -1.3486 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 1.3200 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 2.1530 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 0.0096 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 0.0254 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 0.0095 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 0.0254 1.3287 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 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7094 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 2 3 7 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 3 4 7 8 11 rings 6 2 5 6 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00001BB600000001 > <PUBCHEM_MMFF94_ENERGY> 10.6025 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410570690911976832 11132069 177 18410567409567297984 11471102 20 18411414003487361564 11769659 78 18410568491888487430 12032990 46 18410580586516250051 12932764 1 18410862061492902246 13380535 76 18410855464423518855 14144814 61 18410011018023442042 14325111 11 18410573989446593825 15219456 202 18411698789846921037 15442244 35 18194965141123782186 15536298 74 18342738524865820560 15775835 57 18410579482709661476 16945 1 18410854360616534020 18186145 218 18410857620501992972 200 152 18060127756970255591 20201158 50 18412826867334084591 20528008 55 18410851071009195453 20645477 70 18339637845919645055 20871998 184 18201161056924734063 21267235 1 18410583880756451907 21501502 16 18410855464423142086 21501925 9 18337378388484842810 23402539 116 18201711839488682061 23402655 69 18412259502307322573 23463225 33 18409166601904829644 23552423 10 18333450966835294455 23559900 14 18270957943518342082 2748010 2 18410575088963321132 3312278 4 18412830200249552123 5104073 3 18410856559650346563 57096353 35 18338797947710437358 57812782 119 18410852161593395397 6333449 129 18411417315234168351 69090 78 18413384333131168759 7364860 26 18343584036417390666 8809292 202 18334019414341989434 93112 12 18410855455838495357 9709674 26 18411423924867739638 > <PUBCHEM_SHAPE_MULTIPOLES> 246.95 6.46 1.68 0.67 0 0 0 0 0 0 0 0 0 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 490.682 > <PUBCHEM_SHAPE_VOLUME> 143.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM015506: Dicyclohexyl
