Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB023330 (N1-Methyl-2-pyridone-5-carboxamide)
69698 -OEChem-03122000423D 19 19 0 0 0 0 0 0 0999 V2000 -3.1156 0.7134 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -1.3336 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -0.7941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 0.9543 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.0692 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -0.9751 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.4805 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 1.4104 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.6313 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -1.9665 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -0.1899 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -2.0074 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 2.2924 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 2.6340 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -2.5621 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -2.5621 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -1.6896 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 0.8646 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.9118 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69698 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.3 11 0.62 12 0.15 13 0.15 14 0.15 18 0.37 19 0.37 2 -0.57 3 -0.47 4 -0.8 5 0.01 6 -0.04 7 0.62 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 4 donor 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0001104200000001 > <PUBCHEM_MMFF94_ENERGY> 31.0474 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18268418195705731664 12897270 3 18411984671861017108 12932764 1 17531240626279621926 14128692 85 18265901439201365429 14325111 11 18410856533922954177 16945 1 18338797801702719140 193761 8 17978510068052895781 20871998 184 18201442518742073823 21040471 1 18266459802150871937 23235685 24 18340763745968619813 23402655 69 18051111616164219917 23552423 10 18260268572660711990 2748010 2 18339641251654124071 369184 2 18409446964332062280 5084963 1 18057036917756848216 528886 8 18411695495617561153 > <PUBCHEM_SHAPE_MULTIPOLES> 204.67 4.28 1.84 0.58 1.23 0.23 0 0.48 0 -0.63 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 426.266 > <PUBCHEM_SHAPE_VOLUME> 116.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB023330 (N1-Methyl-2-pyridone-5-carboxamide)