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 FDB008179 (4-Methyl-4-penten-2-one)
19543 -OEChem-09042103493D 17 16 0 0 0 0 0 0 0999 V2000 -1.0794 -0.6308 1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 0.3599 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 0.0413 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -0.0404 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 1.1210 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 0.2898 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -1.1408 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.1773 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.4314 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8070 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.3947 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 2.0126 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.2529 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 1.3666 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 -0.0060 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -1.9132 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -1.3637 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19543 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 12 6 2 16 3 7 11 8 15 4 9 5 13 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 16 0.15 17 0.15 2 0.2 3 -0.28 4 0.45 5 0.14 6 0.06 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 1 acceptor > <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> 5 > <PUBCHEM_CONFORMER_ID> 00004C5700000001 > <PUBCHEM_MMFF94_ENERGY> 4.3273 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 18336554883844511366 16714656 1 16588313734943955415 20096714 4 17131553959021824880 21040471 1 17095236982523990487 23552423 10 15625681422095815573 23552449 11 18342165623141040466 24536 1 17967822690165514869 29004967 10 18411986845003647050 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.26 1.07 0.95 1.15 0.04 -0.13 0.13 0.12 -0.82 -0.05 0.25 -0.03 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 251.966 > <PUBCHEM_SHAPE_VOLUME> 88.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB008179 (4-Methyl-4-penten-2-one)