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 FDB008172 (4-Methyl-2,3-pentanedione)
24115 -OEChem-09042103493D 18 17 0 0 0 0 0 0 0999 V2000 0.1630 1.7448 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 0.1530 1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -0.4289 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 0.3381 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -1.5075 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 0.5311 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -0.0346 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 -0.7960 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -0.8946 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.3364 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 1.1037 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 0.8422 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -2.1792 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -2.1172 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -1.0638 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 -0.9401 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.2270 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -1.7719 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24115 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 1 5 16 9 20 6 17 22 21 7 18 12 25 4 23 24 14 19 3 10 11 15 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 2 -0.57 3 0.06 6 0.51 7 0.51 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 3 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00005E3300000002 > <PUBCHEM_MMFF94_ENERGY> 8.6101 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.226 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 13288828452567809925 16714656 1 18059868220259250900 18185500 45 18413099563397635839 23552423 10 18116435847441085094 24536 1 17531243890285974786 29004967 10 17967823738148130032 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 2.94 1.35 0.99 0.26 0.07 -0.03 -0.3 -0.31 0.35 0.17 -0.41 -0.21 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 285.105 > <PUBCHEM_SHAPE_VOLUME> 96.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB008172 (4-Methyl-2,3-pentanedione)