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 CHEM011046: 2-Butanone, O,O',O''-(methylsilylidyne)trioxime
9568808 -OEChem-10091912233D 47 46 0 0 0 0 0 0 0999 V2000 -0.1397 -1.0313 0.5773 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 0.5859 1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -1.4168 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 -1.2630 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 1.4060 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 -1.2127 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 -0.9316 0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -2.1097 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.8084 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -1.3554 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 -0.7639 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 2.6626 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.5080 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1104 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 4.0833 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 0.0445 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 0.6914 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 3.0138 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -1.9975 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -1.5957 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -3.1670 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -1.8676 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -1.9604 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 4.7017 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 3.5275 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -2.1074 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 -1.5406 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -0.9482 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -1.4200 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 4.3707 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 3.1940 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 4.8947 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 0.2504 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 0.1599 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 0.7997 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 1.3558 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3796 0.9431 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 0.8964 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 2.5812 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 2.6550 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 4.0987 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -2.2153 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -1.2289 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -2.9185 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -0.8719 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -1.7064 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -2.5660 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9568808 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 80 41 82 6 25 65 32 53 70 58 74 78 55 47 75 86 89 51 20 19 84 59 24 43 95 92 85 27 35 40 16 73 34 83 90 5 36 68 31 67 64 46 94 60 22 38 91 17 63 30 88 93 18 87 61 62 13 26 49 48 45 11 69 72 57 77 52 23 50 81 39 29 66 37 71 15 79 10 21 9 44 42 33 14 56 7 76 12 8 28 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 0.97 10 0.06 11 0.06 12 0.33 13 0.33 14 0.33 18 0.06 19 0.06 2 -0.23 20 0.06 3 -0.23 4 -0.23 5 -0.51 6 -0.51 7 -0.51 8 -0.08 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 15 hydrophobe 1 16 hydrophobe 1 17 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0092022800000001 > <PUBCHEM_MMFF94_ENERGY> 29.3802 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18263946414436021028 10906281 52 18337690679904591114 11045515 52 18409163294753657660 11833330 49 18337111142391970192 12617007 42 18413390942774561895 12788726 201 18263361400222678570 13004483 165 18339353055396921742 13149001 5 18115312318156132907 13590594 115 18409452453907435041 13681431 1 18268441285423495450 167882 2 18120095245566631668 1813 80 18271817804049473543 18769570 83 18337389336134856355 187816 3 18187086135220439410 18785283 64 17972325284902536705 20600515 1 18410858771796308654 20671657 1 18055348291593482287 21285901 2 17987802886595823623 21304303 64 18334018314835551749 21524375 3 17543044128712397441 23352939 185 17988926669383982602 23402539 116 18341608196558240542 23419403 2 18198878418945332232 23557571 272 18271529685101110750 23558518 356 17756153284715926786 23566358 27 18122624122706149015 3250762 1 17683816775158925035 465052 167 12895067444309022231 532947 4 17980766253382040432 621550 34 17774996857116861158 6443956 14 18271805782589200736 68521 5 18338518517127615991 7164475 11 18047466725778893634 7399639 24 17988071198347039174 81228 2 18266759990695613594 9981440 41 17333356304712967793 > <PUBCHEM_SHAPE_MULTIPOLES> 397.25 9.6 4.4 1.52 2.32 7.05 -0.14 -5.61 2.29 -2.14 0.67 0.14 -0.32 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.445 > <PUBCHEM_SHAPE_VOLUME> 252.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM011046: 2-Butanone, O,O',O''-(methylsilylidyne)trioxime
