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 CHEM030080: 3-Cyclohexyldodecane
524423 -OEChem-09042107353D 54 54 0 1 0 0 0 0 0999 V2000 3.5888 -0.0077 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.6283 -0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5974 -1.5248 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 0.6353 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -2.1769 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -0.0205 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -0.0402 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 -1.5294 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 2.1572 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 0.5105 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -0.1464 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 2.5936 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 0.3706 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -0.3121 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 0.1826 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 -0.4858 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8726 -0.0920 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0763 -0.7422 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 0.1470 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 0.4368 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -2.0166 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 -1.7462 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 0.5586 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 1.6982 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -2.0933 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -3.2467 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 0.4195 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 0.1883 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 -0.0089 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -1.0991 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -1.7383 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -1.9747 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 2.5829 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 2.6265 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.3816 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 1.5852 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -1.2337 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 0.0513 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 2.3002 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.6862 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 2.1969 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 0.1879 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 1.4554 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -0.1147 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -1.3982 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 1.2684 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2784 -0.0028 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 -1.5746 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5733 -0.2568 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9875 0.9973 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8615 -0.3622 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0003 -0.4260 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1398 -0.4600 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0129 -1.8332 0.2530 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 19 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 524423 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 2 52 39 11 51 8 41 58 48 18 61 54 44 16 72 33 56 68 70 45 15 63 9 71 5 13 21 42 46 20 49 10 64 53 4 12 40 26 73 30 17 60 23 66 14 67 35 50 24 29 69 57 25 7 43 36 6 38 62 59 19 65 34 22 47 37 28 27 3 31 55 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 12 hydrophobe 1 18 hydrophobe 6 1 3 4 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0008008700000001 > <PUBCHEM_MMFF94_ENERGY> 12.7535 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18343302574721493703 10411042 1 18193838142618227022 106641 1 17775278370779601466 11638347 137 15267348392286464406 12616971 3 17561075939167322069 13533116 47 18412262848234298713 13685833 64 18334014982214950767 13885169 127 18261392209916504733 14123256 10 11530481134256714087 14170010 4 18410854382545311136 14251764 18 18272655640932036497 14251764 46 17530683216718006878 15183329 4 17967532342250497185 15690457 1 18272647957425876983 16120349 18 18260830453452672332 20645477 70 18334857165668416214 21150785 3 12179846109231295163 21267235 1 18341334393110058286 21315763 28 18413107282609011341 221357 26 18260265235207671316 22224240 67 13326852228264112421 23521765 1 18413671318788082591 23559900 14 18187927338908898225 28498 318 18334011671380721719 328311 84 18113340817341709051 33532 11 18333448734048958307 4073 2 18041846245681010939 465052 167 18342178864715163950 59682541 35 12751229325348716063 59755656 215 17312820455600395683 6438161 24 17749381547092410586 8209 1 18040154024714160615 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 23.2 1.89 0.78 51.67 0.57 -0.06 -9.43 -0.71 -3.74 -0.4 -0.13 0.18 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 694.149 > <PUBCHEM_SHAPE_VOLUME> 230.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM030080: 3-Cyclohexyldodecane
