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 FDB000886 (Mequinol)
9015 -OEChem-09042102183D 17 17 0 0 0 0 0 0 0999 V2000 2.3274 -0.5058 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 0.3433 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -0.2960 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -1.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.1337 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 1.2198 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.1673 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 1.8932 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -2.3978 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 2.2353 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -2.0220 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.2446 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 1.2446 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 0.2972 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -0.5173 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9015 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 10 0.15 11 0.15 12 0.15 13 0.15 17 0.45 2 -0.53 3 0.08 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 donor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000233700000001 > <PUBCHEM_MMFF94_ENERGY> 29.644 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18337103574532779984 14325111 11 18410855442953619328 15310529 11 16732973215545588744 16714656 1 18410575084705276982 16945 1 18410573980877602341 20871998 184 18129387175029833543 21040471 1 18410573950797052487 21293036 1 18410284835432147245 23235685 24 18411414007861521441 23402655 69 18195509417367029269 23552423 10 18116431646941762716 2748010 2 18123185972435318101 29004967 10 15285637681571707418 369184 2 16226041210790877056 5084963 1 18200311009502135538 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 3.87 1.37 0.6 1.22 0.14 0 -0.69 0 -0.16 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 358.003 > <PUBCHEM_SHAPE_VOLUME> 100.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB000886 (Mequinol)