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 FDB013468 (3-Ethyl-5-methyl-2-vinylpyrazine)
6431144 -OEChem-09042106303D 23 23 0 0 0 0 0 0 0999 V2000 1.3343 0.4435 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -1.5471 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.1936 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.7426 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.2351 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 3.0832 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -0.8683 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -1.8461 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -1.2367 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 0.0791 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 -0.8087 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 2.4345 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 2.4348 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 2.9166 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 4.1365 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 2.9162 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -2.9028 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.8209 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -1.8258 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.3436 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 1.1259 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.4571 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -1.8807 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6431144 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 9 2 4 7 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.62 10 -0.18 11 -0.3 17 0.15 2 -0.62 21 0.15 22 0.15 23 0.15 3 0.14 4 0.17 5 0.34 7 0.17 8 0.16 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 6 hydrophobe 6 1 2 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006221A800000001 > <PUBCHEM_MMFF94_ENERGY> 26.407 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17977948208794587389 12032990 46 18411143506421270231 13380535 76 17761202619819207097 16945 1 18266740362331080139 193761 8 17834114525781292546 20645477 70 18266731575651497303 20871998 184 18057035805365664942 21040471 1 17545883088825347745 23402539 116 18270668775865184670 23552423 10 17828774932313358830 241688 4 18267305335129780201 2748010 2 18339349773783269348 3071541 12 18267308818454076685 3071541 158 18261108590775271445 528862 383 18191860343461828777 7364860 26 18197218263539546061 81228 2 18050573932453036241 > <PUBCHEM_SHAPE_MULTIPOLES> 216.41 3.77 2.81 0.6 1.19 2.65 0 -2.2 0.01 -0.93 0 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 440.258 > <PUBCHEM_SHAPE_VOLUME> 125.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB013468 (3-Ethyl-5-methyl-2-vinylpyrazine)