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 CHEM043783: N-Methylphenacetine
23724 -OEChem-10101915173D 29 29 0 0 0 0 0 0 0999 V2000 3.2459 -0.1512 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 1.7649 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -0.4370 -0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -0.3653 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 0.8434 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 -1.5022 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.2216 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 0.9152 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -1.4302 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -1.7021 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 0.6748 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 0.8025 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 0.5135 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3448 0.2955 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.7420 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 -2.4534 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 1.8786 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.3177 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -2.2616 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 -1.4935 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -2.2984 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 0.9493 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 1.7574 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 -0.3882 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 0.4798 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1593 1.3704 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 1.0088 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 0.1288 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -0.6661 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23724 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 14 23 2 5 8 21 7 6 22 26 3 15 20 17 25 13 12 27 9 18 16 19 4 10 24 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.3 11 0.57 12 0.28 13 0.06 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 3 -0.48 4 0.12 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00005CAC00000001 > <PUBCHEM_MMFF94_ENERGY> 57.1231 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18410567388319236840 11401426 45 18411978083460306212 11543360 7 16630234922287665612 12346645 44 18408040684702066882 124424 183 13542464280183893502 13214271 11 17749112197040094667 13380535 76 18408042900815884635 13760787 5 17676477346460162322 14325111 11 18409727365667195266 14911166 2 18412263952098935452 14943859 89 18411983567790684386 14993402 34 18334293188647728692 15775835 57 18409166597657296089 16945 1 18342164566658096603 18186145 218 18410565219529719772 19026448 4 16988275473646170210 200 152 11600007626293337624 20300324 65 18272089439081710716 20645477 70 16343713084532277492 21267235 1 18339929324460600903 231179 274 17531240634658579708 23402539 116 18412822508596127900 23402655 69 18339350869617050101 23557571 272 17917717949941607959 23559900 14 18272369807006742544 293599 30 18408324371592417524 366044 4 18334859424420072970 4990 188 18131075926659217894 528886 8 18408034113328290059 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 8.74 1.56 0.74 4.91 0.3 0.03 -2.39 1.67 -0.91 -0.07 0.05 0.07 -0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 549.948 > <PUBCHEM_SHAPE_VOLUME> 159.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043783: N-Methylphenacetine
