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 CHEM011152: Ethanone, 2,2-dimethoxy-1,2-diphenyl-
90571 -OEChem-10091910103D 35 36 0 0 0 0 0 0 0999 V2000 -0.6264 -1.5371 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -1.9494 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -1.8581 1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -1.0842 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 0.3433 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -1.1368 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.2974 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 0.9037 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 1.0003 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 2.2011 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 2.2977 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 0.0216 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 0.1198 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 2.8981 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -2.8544 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -2.0196 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 0.8042 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 0.9025 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.2446 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 0.3712 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 0.5629 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 2.6685 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 2.8407 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -0.2945 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -0.1330 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 3.9082 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -3.0898 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -2.9307 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -3.5861 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -2.2458 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -1.0964 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -2.8305 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 1.0691 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 1.2470 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 1.8539 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90571 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 9 23 11 26 10 13 5 3 14 22 12 21 8 17 16 24 18 25 19 2 6 15 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.28 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 4 0.76 5 -0.14 6 0.42 7 0.09 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 5 8 9 10 11 14 rings 6 7 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000161CB00000001 > <PUBCHEM_MMFF94_ENERGY> 67.6059 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.419 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17766605340638024780 11640471 11 18191566606490852400 11725454 13 15721895201097790693 12173636 292 18059583468133244729 12633257 1 15647622129510708168 128993 33 18264786384351202340 13149001 5 17693963803184266631 13693222 7 18337105679330810760 13764800 53 18343588434073830217 14142880 1 18334569165940206805 14386348 128 18339658736703804648 14614273 12 18411419509846476971 14787075 74 16310239878484416710 14955137 171 17838360801545085803 15183329 4 16734402710919823692 15490181 8 18054215532455264175 15775835 57 18335419028430674184 1601671 61 18270400611551345231 16945 1 18338529649851944787 18981168 100 18199475371901030769 19837323 101 18202844339984700851 19868273 325 17910670191849847070 20510252 161 18263080079716960752 21296965 12 18410296882493652383 21330990 113 17844271668417693211 21524375 3 18339073766199517784 22094290 62 18118397346299439216 22802520 49 17560253426827803504 22889148 1 18058146462301607863 23402539 116 18195242454361916870 23419403 2 15691480819350298319 23557571 272 17914043463780761592 23558518 356 18262233301314055947 25 1 17842009792399656856 2748010 2 18200886084190561486 3250762 1 18126586526015055447 350125 39 18338809896346858283 430814 3 18262529073946335232 474 4 17832981646853657617 495365 180 17540253151584759677 5845 1 10559707448525919740 6442390 28 18059593368528461451 81228 2 18265345073474968011 > <PUBCHEM_SHAPE_MULTIPOLES> 373.4 5.25 3.08 1.61 3.89 0.48 0.08 -2.91 -0.25 -2.76 0.44 0.24 0.15 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 799.906 > <PUBCHEM_SHAPE_VOLUME> 205.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM011152: Ethanone, 2,2-dimethoxy-1,2-diphenyl-
