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 CHEM043827: 4,4′-DDMS
17532 -OEChem-10101915193D 28 29 0 0 0 0 0 0 0999 V2000 1.3780 -3.6114 -0.2015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 2.1887 -0.1003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 1.8135 -0.3128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -1.2998 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -0.4336 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -0.5028 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -2.5591 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 0.3071 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 0.4835 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -0.3637 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -0.8136 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 1.1181 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 1.2073 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 0.4471 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -0.0900 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 1.1880 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 0.9205 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -1.6894 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -2.3220 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -3.1601 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 0.2637 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 0.7184 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -0.9033 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -1.6001 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 1.6902 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 1.9886 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 0.4961 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 -0.3248 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17532 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 2 -0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.18 4 0.29 5 -0.14 6 -0.14 7 0.29 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 8 10 12 14 16 rings 6 6 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000447C00000001 > <PUBCHEM_MMFF94_ENERGY> 48.072 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18270133420775609057 10498660 4 18410857663789847661 11031198 65 18342454799141675975 11132069 177 18040158422418007821 12251169 10 16153705435763089825 12363563 72 8935006987814292128 12403259 415 18338812176937107918 12500047 106 18198341952302966370 12532896 13 18340768251421247910 12553582 1 8646217029011011440 12730499 353 18341058436876114123 13134695 92 17909817743884233734 13294875 104 18059840754365802138 13681431 1 17767691555200247702 13764800 53 18333736814479330169 13955234 65 18265338300638979771 14123255 52 18410855485993080108 14341114 328 16515694376232087725 15219456 202 18262245408847708723 15309172 13 18411422846925309291 15775835 57 18260826033587978384 16945 1 17749676306244581731 17134986 127 18412262843860281590 17834072 32 18338233885624970476 1813 80 11386361487798992314 18186145 218 18059868271872737266 18219364 16 18270972348379698025 18785283 64 18335422305638381618 200 152 10952059961094739576 20361792 2 7925915889155320939 204376 136 18411699919449700190 20645477 56 18196661906972879848 20645477 70 17987800696462858175 20671657 1 18267867177203470751 20871998 22 8790882977891525598 21296965 67 8862946073777116015 21524375 3 18336260227745349946 21618674 25 18335700512382103401 231179 274 18272652367908728080 23227448 37 17979356683469570716 23402539 116 18272082838234233820 23402655 69 17346604070754301745 23403322 49 10231769880537476756 23557571 272 18269843184076072745 23559900 14 17750529372981489095 25 1 17846789524238248322 2748010 2 17896606081316623983 3082319 5 15195569017455361329 3729539 64 18124623928335904518 458136 41 18341060648241218939 474 4 18413106160773656297 495365 180 18270106904069535907 5104073 3 18114751417619134249 633830 44 17702687487125451593 6442390 28 18340215201251503059 7364860 26 18267300919988165814 7808743 9 18264208195959400852 81228 2 17621309569311302090 90316 7 16588019100462016749 9925002 15 17472149843456699943 > <PUBCHEM_SHAPE_MULTIPOLES> 355.46 8.4 2.82 1.16 3.09 2.74 0.12 -8.08 -0.26 -1.6 -0.42 -0.23 -0.11 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 731.69 > <PUBCHEM_SHAPE_VOLUME> 196.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043827: 4,4′-DDMS
