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 CHEM043093: Benzene, (trans-4-propylcyclohexyl)-
12354321 -OEChem-10101914543D 37 38 0 0 0 0 0 0 0999 V2000 -2.3549 -0.4244 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 0.0688 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.9953 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 -1.3549 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 1.0013 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -1.3546 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -0.4075 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 0.0783 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 0.4798 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 0.9943 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -0.8292 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 0.4756 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 1.0028 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.8208 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 0.0953 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -0.8144 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 0.4395 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 1.6402 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 1.4513 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 -1.0443 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 -2.3781 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 2.0265 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 0.6946 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.8172 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -1.9983 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 -1.4297 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -0.0532 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 1.5210 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 0.1397 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.7079 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -1.5401 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 0.8481 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 -0.5346 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 1.1176 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 1.7167 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -1.5226 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 0.1030 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12354321 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 22 7 10 5 6 14 20 2 18 15 12 21 4 19 17 13 11 9 3 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 10 -0.15 11 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.14 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 12 hydrophobe 6 1 2 3 4 5 6 rings 6 8 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00BC831100000001 > <PUBCHEM_MMFF94_ENERGY> 29.0569 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18186523211099520948 11132069 177 17917994983768971767 11287383 113 16370730352510665833 11401426 45 17917991681287235205 12119455 92 15913324684676099764 12236239 1 18408603686559027558 12251169 10 18334574642202343878 13533116 47 17822287942595098442 13760787 19 18260552267877266166 13760787 5 18334569161855722975 14123238 8 17312823783972904009 14251718 22 13542456571324381981 14252887 29 15936407823458157186 14573314 32 15697728038387277641 15048467 5 18343301504916018880 15342168 16 16879645992781081156 17834072 33 18188208801295995523 17834076 25 17846780702480917321 17846911 113 17988924465912719763 18186145 218 17821720663525658238 19026448 4 16443057296901115319 19050596 39 18334852853141059658 19784866 9 18408322164195492435 200 152 17894907429839726456 20279233 1 16056884654124788982 20645477 70 17458621177594935738 21267235 1 18260833657634976570 212847 35 18343019990751651320 23048698 100 18114181938887985376 23402539 116 17775559849613364597 23559900 14 17632304488499880700 26918003 58 17530685415704423985 300161 21 18410287034154852053 366044 4 18131915962053944287 4072396 5 18342732979941852107 42 15 17676206866272506387 4340502 62 17385446526966514411 474 4 17751925963466114316 5104073 3 18262512723216693682 522135 26 17967814942498121902 5374978 207 18410289207619463104 537710 114 18413672413240170393 8272917 22 18187929439116445810 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 11.17 1.27 0.93 8.26 0.14 0.02 -2.02 2.05 -0.19 -0.13 -0.37 0.08 -0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 630.073 > <PUBCHEM_SHAPE_VOLUME> 171.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043093: Benzene, (trans-4-propylcyclohexyl)-
