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 CHEM012768: 1,4-Dioxacyclohexadecane-5,16-dione
41270 -OEChem-10091913043D 42 42 0 0 0 0 0 0 0999 V2000 -1.5875 -1.9463 0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -1.8386 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -1.6613 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -1.6666 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 3.5653 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 3.0396 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 2.5120 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 2.0743 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 1.7766 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 1.6133 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 0.9554 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 0.7434 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.2406 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -0.4936 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 -1.3450 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -1.3919 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -3.0766 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -2.6193 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 4.3273 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 4.0798 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 3.9009 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 2.5592 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 3.0236 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 1.7961 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 1.2042 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 2.5664 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 1.1268 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 2.5137 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 2.4911 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 1.0698 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 0.6099 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.6115 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 1.3575 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 0.4333 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 -0.6716 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.0768 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -0.1858 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -1.0842 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -3.7346 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -3.6310 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -3.4909 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 -1.9935 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41270 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 17 29 26 67 16 30 36 73 63 44 71 34 20 48 18 32 66 57 12 42 27 58 64 8 53 70 23 40 33 37 43 45 46 62 51 49 39 47 6 60 31 14 54 38 59 61 69 11 5 3 72 10 35 13 50 25 56 41 19 21 55 15 2 4 24 9 52 65 22 28 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 13 0.06 14 0.06 15 0.66 16 0.66 17 0.28 18 0.28 2 -0.43 3 -0.57 4 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 acceptor 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000A13600000001 > <PUBCHEM_MMFF94_ENERGY> 13.0608 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410289173254404327 10616163 171 18410296908348410812 10759866 29 17967537883001096596 10967382 1 18410293631224683721 12038231 1 17977947886587475072 12156800 1 15252226649697329665 12539773 59 17558846215253169379 12553582 1 18338520866517477097 12596599 1 17702109066747237853 13122387 1 18050004385366538024 13140716 1 18337670819427279489 14178342 30 17618771467309897272 1420 336 18409731742122818905 14251705 54 18336831982323621313 14251745 187 18342165631831163264 14765038 42 18054817201302171352 17093844 170 18266449919668812696 19930381 70 18409728431225422475 20621476 13 18048304549190908221 23227448 37 18411980287011086087 2334 1 18410009961472186000 238 59 17832382687782910701 59345606 82 17761774361465233712 5939293 188 18050849119919287784 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 5.9 4.69 0.94 0.9 1.04 -0.06 -0.15 0.01 -0.68 -0.09 0.03 -0.16 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.614 > <PUBCHEM_SHAPE_VOLUME> 208.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM012768: 1,4-Dioxacyclohexadecane-5,16-dione
