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 CHEM015351: 2,11-Dioxa-3,10-disiladodecane, 3,3,10,10-tetramethoxy-
159046 -OEChem-10101915503D 50 49 0 0 0 0 0 0 0999 V2000 4.8013 -0.0072 -0.0574 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 -0.0068 0.0578 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -1.4212 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 1.3043 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 -0.0044 1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 -1.4194 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 1.3067 1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 0.0064 -1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 0.1048 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 0.0684 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.0823 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.0576 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.0772 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 0.0630 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 -2.6763 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 2.6208 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3506 -0.0631 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -2.6756 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 2.6229 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3518 -0.0403 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -0.7573 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 1.0073 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -0.8235 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 0.9414 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 0.9547 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -0.8074 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 -0.8297 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 0.9327 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -0.7740 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 0.9782 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -0.7888 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 0.9637 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -3.4624 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -2.8129 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -2.7906 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 3.3212 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 2.7619 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 2.8573 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -0.0515 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 0.8059 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 -0.9886 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -3.4602 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 -2.8209 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 -2.7836 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 3.3251 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 2.7706 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 2.8506 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9463 -0.0234 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6329 0.8311 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5884 -0.9640 -0.2396 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 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 159046 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.97 13 -0.08 14 -0.08 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 0.97 20 0.28 3 -0.58 4 -0.58 5 -0.58 6 -0.58 7 -0.58 8 -0.58 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 4 9 10 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00026D4600000001 > <PUBCHEM_MMFF94_ENERGY> 23.5637 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10638233 991 18341333378585789845 11287383 113 18334015020954019970 11315181 36 18334013913290398609 12091667 2 17846494837963227625 13533116 47 18272652316648656234 14251764 18 15841547491888973366 14251764 46 18410571786128215072 15183329 4 18408890624401946316 17093844 174 18407755933156004465 17844677 252 18410865355759542833 19489759 90 18272650139321582049 20281389 69 17918273130278156737 21150785 3 16128369402230222357 23081809 10 17988928851201065969 23198884 109 18410293589145286305 23402539 116 16805038532393709351 23559900 14 18339355383828222665 3004659 81 18130509639738039342 4073 2 18188214298516778058 542803 24 18411140233650565133 > <PUBCHEM_SHAPE_MULTIPOLES> 412.8 22.67 2.32 1.07 0 0.17 0 0.12 0.01 0 0 0 -0.07 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.842 > <PUBCHEM_SHAPE_VOLUME> 267.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM015351: 2,11-Dioxa-3,10-disiladodecane, 3,3,10,10-tetramethoxy-
