Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D4589: Butanone
6569 -OEChem-09232115493D 13 12 0 0 0 0 0 0 0999 V2000 0.4529 -1.3146 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 0.7849 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -0.0855 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.0269 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 0.6421 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 1.4081 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 1.4368 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 0.6357 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -0.6824 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -0.6561 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.2660 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -0.0811 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 1.2589 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6569 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 2 0.06 3 0.45 5 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000019A900000001 > <PUBCHEM_MMFF94_ENERGY> 0.456 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222072964040683747 16714656 1 18337397161465133620 20096714 4 18411981381678860328 21015797 1 8862358934520280816 21040471 1 18338516447080064288 24536 1 18194670484829207913 29004967 10 18260276243546188329 5460574 1 9223238441944694881 5943 1 17401986467361239122 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 2.37 1.07 0.6 0.38 0.24 0 -0.38 -0.01 -0.15 0 0.01 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 167.422 > <PUBCHEM_SHAPE_VOLUME> 65.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D4589: Butanone