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 CHEM004315: N-Methylolacrylamide
13543 -OEChem-09292116253D 14 13 0 0 0 0 0 0 0999 V2000 -2.6425 0.0784 0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 1.3526 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -0.6895 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -0.1658 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 0.1269 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -0.6607 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -0.0420 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.7694 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -0.9075 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -1.6979 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -1.7433 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -0.7244 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -0.6235 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 1.0374 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13543 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 12 1 11 7 4 10 6 2 8 5 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.37 11 0.15 12 0.4 13 0.15 14 0.15 2 -0.57 3 -0.73 4 0.58 5 0.62 6 -0.14 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000034E700000003 > <PUBCHEM_MMFF94_ENERGY> 5.8292 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.415 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 9439403510502891587 14390081 3 15626218017987529091 16714656 1 18412822465192878038 20096714 4 18269558402206652861 29004967 10 18113618975822782922 5460574 1 9439404644205459078 > <PUBCHEM_SHAPE_MULTIPOLES> 127.34 3.88 0.92 0.7 0.12 0.2 -0.03 -0.29 -0.64 -0.15 0.06 0.22 -0.01 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 232.779 > <PUBCHEM_SHAPE_VOLUME> 80.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004315: N-Methylolacrylamide