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 CHEM022122: Tridihexethyl
20299 -OEChem-02282312463D 59 60 0 1 0 0 0 0 0999 V2000 0.9526 0.3748 -1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 0.6603 0.0157 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0015 0.8082 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 0.1006 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5154 0.7031 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 0.0407 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 2.3260 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 0.2630 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 3.0518 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 0.9922 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 2.5012 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 0.4727 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 2.1657 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 0.0251 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -1.4087 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 1.0819 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 2.3796 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 -1.4477 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -1.8621 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 -2.2500 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -3.2364 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -3.6244 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -4.1175 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 0.6365 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 0.6509 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 1.7515 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.0137 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 0.0851 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 2.7488 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 2.5843 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 0.3685 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -0.8031 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 4.1235 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 2.9483 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.7691 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 0.6215 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 2.7339 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 2.9965 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 -0.5817 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 1.0379 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 2.5680 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 2.6877 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1237 0.5694 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 0.0907 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 1.2523 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 0.5926 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 2.1620 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 0.9397 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 2.0418 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 1.9665 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 3.4605 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 -1.8818 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -2.0224 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 -1.6563 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -1.1950 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -1.9041 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -3.6206 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -4.3111 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -5.1875 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 45 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 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 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 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 19 21 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 M CHG 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 20299 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 26 33 30 8 6 4 25 27 11 34 20 18 22 31 7 28 10 24 3 29 2 19 5 21 32 17 9 16 14 15 13 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 12 0.5 13 0.5 14 0.5 15 -0.14 19 -0.15 2 -1.01 20 -0.15 21 -0.15 22 -0.15 23 -0.15 4 0.42 45 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 cation 6 15 19 20 21 22 23 rings 6 3 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00004F4B00000001 > <PUBCHEM_MMFF94_ENERGY> 83.718 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 16664834152601137554 11421498 54 17489318472790135155 11578080 2 17170950336712717382 12160290 23 17833568051359160390 12549972 3 17534354336104859737 12553582 1 17621608211404105311 12707595 3 17905050248850268439 12788726 201 17619613018896326050 13004483 165 17331953332371488690 13032168 30 18127690654911665227 13134695 92 17834389025625379606 13140716 1 18411707616083900904 13681431 1 17981598265418362906 14178342 30 18264229048336171067 14223421 5 18336827503089151173 14251751 93 18342166808520183980 14466204 15 18266162968978344344 14787075 74 17913483812177568381 17138139 8 17483362564511144119 1813 80 17125090754643370598 18186145 218 18272657861251215716 19591789 44 18410004455772336652 20101258 96 17261315796208222210 20197701 30 18337942510732214146 20567600 347 18334857250850408851 20645477 70 18194113024181555911 21033648 29 18266442364911659480 21120745 212 16971129363216963934 21421861 104 18196667189249904681 21524375 3 18340204210408489436 21731228 192 18337959003427697480 23419403 2 17026813184491139822 23557571 272 16950844687759334149 23558518 356 18050558849039394206 23559900 14 18123173615803838467 298252 57 17060339677633446788 3091708 16 9190157448806447258 3187 122 16539574931395685616 474 4 18271813435935838728 474229 33 18266174113916764983 59755656 215 18333727988347709349 6049 1 17752222595281717597 6138700 20 18268149769710532958 621550 34 18335147483840228185 633830 44 17989216940422521180 7364860 26 18267866086123320686 81228 2 17544463615087175312 > <PUBCHEM_SHAPE_MULTIPOLES> 462.48 8.03 4.55 1.49 3.37 3.98 0.15 -6.4 1.37 -3.33 0.07 1.2 -0.02 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 939.458 > <PUBCHEM_SHAPE_VOLUME> 268.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM022122: Tridihexethyl
