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 FDB011132 (3-Acetylpyridine)
9589 -OEChem-09042105103D 16 16 0 0 0 0 0 0 0999 V2000 2.3958 -1.1449 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 1.2481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -0.0933 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -1.2322 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 1.1454 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 -1.1675 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 1.2168 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 0.0858 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -2.2060 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 2.1084 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 1.7914 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 1.0029 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 1.7909 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -2.0694 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 0.1907 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9589 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.15 11 0.15 15 0.15 16 0.15 2 -0.62 3 0.09 4 0.42 5 -0.15 6 0.16 7 -0.15 8 0.06 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 2 3 5 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000257500000001 > <PUBCHEM_MMFF94_ENERGY> 23.5373 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18266451203620941009 12897270 3 18339363084055523380 14325111 11 18410856546865845857 14390081 3 18342174522366077304 16945 1 18266458895923237537 19973954 147 18411421704522180080 21040471 1 18338798896951054113 23552423 10 18261111880820362102 2748010 2 18410575088973870647 29004967 10 18262522631389779298 369184 2 18410572894335285531 5084963 1 18272084942250906368 > <PUBCHEM_SHAPE_MULTIPOLES> 174.37 3.62 1.51 0.6 0.95 0.02 0 0.17 0 0 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 360.543 > <PUBCHEM_SHAPE_VOLUME> 99.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB011132 (3-Acetylpyridine)