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 FDB000872 (4-Methoxybenzaldehyde)
31244 -OEChem-09042102183D 18 18 0 0 0 0 0 0 0999 V2000 -2.7719 -0.2845 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 0.8715 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -0.2580 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.2036 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -1.4521 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.9633 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.4249 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -0.1753 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -2.4065 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.9273 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -2.3639 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 1.9532 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -1.1516 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 1.5445 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 1.5444 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 0.7634 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31244 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.36 10 0.28 11 0.15 12 0.15 13 0.15 14 0.15 15 0.06 2 -0.57 3 0.08 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00007A0C00000001 > <PUBCHEM_MMFF94_ENERGY> 32.4918 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18260831475184883221 11062470 55 18410573980941094245 13380535 76 18410572877113634019 14325111 11 18410856559639796064 16945 1 18410573989446483398 193761 8 17618223252898066465 20871998 184 18128824237977190327 21040471 1 18410574015295531875 23235685 24 18410569582809992229 23402655 69 18268695127435653765 23552423 10 17972315385203184638 2748010 2 18123468555429162581 29004967 10 18114471080164957227 369184 2 16370998633432050778 528886 8 18411412916918690435 53812653 166 18342171172064681384 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 4.83 1.41 0.6 0.28 0.27 0 -1.63 0 0.04 0 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 401.962 > <PUBCHEM_SHAPE_VOLUME> 110.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB000872 (4-Methoxybenzaldehyde)