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 T3D0984: Methomyl
5353758 -OEChem-09042104043D 20 19 0 0 0 0 0 0 0999 V2000 3.3198 -0.0927 0.2662 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 0.5985 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -1.4500 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 0.4929 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -0.1557 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 0.5982 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 2.0893 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.0854 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -0.2377 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -1.7574 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 2.3045 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 2.5255 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 2.5660 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 1.4947 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -1.1662 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 0.1361 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 0.3844 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -2.2772 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.7129 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -2.3271 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353758 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 32 15 45 38 37 36 26 3 24 27 23 35 16 30 42 39 8 29 14 44 12 40 11 28 25 9 41 33 17 4 19 6 22 34 18 5 20 31 7 21 2 10 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.37 10 0.23 14 0.37 2 -0.09 3 -0.57 4 -0.73 5 -0.51 6 0.53 7 0.06 8 0.3 9 0.78 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0051B11E00000001 > <PUBCHEM_MMFF94_ENERGY> 12.634 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.313 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 14405183975906168033 12932764 1 17559116690465090137 14251717 144 18341327816655577382 14252887 29 18342458102283036090 14325111 11 18409447029162747089 14648413 74 18263084486332495808 15477762 27 18412262843897133358 20201158 50 18410856551424700210 20645477 70 18411698794195032383 20871998 22 18269554936627123742 23552423 10 18263081170570081926 3248919 1 18265323074599697721 7364860 26 18341612676525381568 > <PUBCHEM_SHAPE_MULTIPOLES> 187.94 6.62 1.67 0.63 3.94 0.2 0 -1.42 0.21 -1.45 0.16 -0.14 -0.02 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 335.861 > <PUBCHEM_SHAPE_VOLUME> 123.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0984: Methomyl