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 CHEM045089: 4-propionylcyclohexylbenzene
13042788 -OEChem-10101916093D 36 37 0 0 0 0 0 0 0999 V2000 2.3302 0.9501 1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -0.9062 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -1.1123 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -0.9982 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -0.2186 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -1.7011 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -0.9317 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -0.2265 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 0.1907 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 0.5003 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -0.9871 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 1.1554 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 1.8470 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 -0.3626 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 1.7799 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 1.0209 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -1.9300 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -1.8116 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -1.5631 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.0020 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 0.8209 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -0.1985 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -1.6767 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -2.7592 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -1.9222 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -0.3821 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -0.2883 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.4879 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -2.0653 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 1.7914 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 2.0322 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 1.8860 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 2.6582 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 -0.9534 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 2.8579 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 1.5074 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13042788 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 14 5 40 30 38 28 27 17 44 21 41 42 15 29 13 37 46 36 12 22 10 31 32 18 24 33 35 8 7 25 26 9 39 47 20 45 4 11 16 43 34 19 23 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.06 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.14 29 0.15 3 0.06 30 0.15 34 0.15 35 0.15 36 0.15 8 -0.14 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 13 hydrophobe 6 2 3 4 5 6 7 rings 6 8 11 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00C7046400000001 > <PUBCHEM_MMFF94_ENERGY> 32.0296 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335981969815337957 10646746 165 18337112263272790101 10922049 32 18341334469960579054 11031198 65 16487251041461294783 11132069 177 17240485801474448935 11715629 250 18261391105286794983 12251169 10 15864074286192727050 12346645 44 18260825999085873626 12596602 18 16515965977395671608 12616999 72 16773795870308338798 12788726 201 16738078446014000882 13675066 3 17386010512086096783 14178342 30 17385732395668693827 14252887 29 15285352891144034130 14289901 80 18410289203335123275 14787075 74 18264207074845725529 14911166 2 14549019892297324766 14993402 34 13254794620956010935 15209294 21 18114179739532335950 15219456 202 18130792222246463831 15536298 74 18188211996282392678 15775835 57 18335422335465366619 18186145 218 17916596336348861991 193927 3 11242243001404771280 19862831 5 13686295772937914399 201361 129 18334572391782048642 20281475 54 8357671024845820757 20510252 161 18341899537585942145 20645477 70 17417539003306683023 21250096 35 11097846402555051060 21652331 79 18410854360769943561 22713019 99 12031792478514581268 22854114 59 17748826310667760446 23114952 82 17345486876745811300 231179 274 18201720656655503352 23227448 37 18198902706905906244 23402539 116 18336822090945321495 23402655 69 17775287148901456944 23557571 272 18272096049490339159 23559900 14 18126565609107514551 26918003 58 11746928802466261380 2748010 2 16083318962050579702 2838139 119 18201710795632839424 2916195 48 18200304567605541096 296302 2 18334858320454981839 3060560 45 16845289436857090500 3472631 163 18268711619835932389 347723 3 15985111808145129726 449060 50 18334295361774482533 474 4 18113622325929208252 4921388 177 14333116525034789213 5104073 3 18114185168882773337 6333272 397 18186524340438530008 633830 44 18411697651781068110 7364860 26 18193555562658911483 76465 3 12324536375884453665 77779 3 18411419479665810771 81539 233 18060422400222094750 9882013 296 17458059365448962940 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 9.09 1.75 1.07 0.19 0.38 -0.19 4.78 0.83 0.41 0.22 0.47 -0.25 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 669.825 > <PUBCHEM_SHAPE_VOLUME> 182.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045089: 4-propionylcyclohexylbenzene
