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 FDB003210 (S-Ethyl thioacetate)
61171 -OEChem-09042103283D 14 13 0 0 0 0 0 0 0999 V2000 -0.2971 0.8872 -0.0078 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -1.3072 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -0.4156 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 0.1833 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.0822 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.7345 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.0327 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 -1.0556 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.7868 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.8106 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -0.6157 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 1.3575 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.3579 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 0.0638 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 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 M END > <PUBCHEM_COMPOUND_CID> 61171 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 12 5 2 14 13 3 7 6 9 4 11 16 8 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.37 2 -0.57 3 0.23 5 0.65 6 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000EEF300000001 > <PUBCHEM_MMFF94_ENERGY> 2.751 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295282846280390661 14390081 3 18272931647998888409 16714656 1 18343022224155627228 20096714 4 18341612671887146060 21040471 1 18266740358247076934 23552333 60 18340768139450917874 29004967 10 18259710003463188905 5460574 1 9295292742011634689 > <PUBCHEM_SHAPE_MULTIPOLES> 121.46 3.91 1.1 0.62 1.4 0.14 0 -0.41 0.02 -0.33 0 0.02 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 201.013 > <PUBCHEM_SHAPE_VOLUME> 84 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB003210 (S-Ethyl thioacetate)