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 T3D2453: Gyromitrin
9548611 -OEChem-10171907153D 15 14 0 0 0 0 0 0 0999 V2000 -2.8039 -0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 0.1100 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -0.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.2650 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 -0.3674 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.9754 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.9753 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 1.3673 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -1.4577 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -0.0353 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -0.0352 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -1.7771 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 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 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9548611 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 4 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 11 0.06 15 0.06 2 -0.3 3 -0.51 4 0.3 5 0.33 6 0.06 7 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0091B34300000001 > <PUBCHEM_MMFF94_ENERGY> 13.9167 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18341320193082865096 16714656 1 18413671318039139263 21040471 1 17906171746135966720 23552423 10 18116157666767704342 23552449 1 18339358557160441476 29004967 10 18337676411617052043 5460574 1 9295291638173410594 > <PUBCHEM_SHAPE_MULTIPOLES> 128.23 4.16 1.12 0.58 1.5 0.48 0 -1.05 0 -0.39 0 0.04 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 230.199 > <PUBCHEM_SHAPE_VOLUME> 83.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2453: Gyromitrin