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 FDB008117 (Propanedioic acid)
867 -OEChem-03112022143D 11 10 0 0 0 0 0 0 0999 V2000 2.3669 0.8008 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 0.8055 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -1.2182 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -1.2144 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.8153 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 0.0037 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 0.0073 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 1.4400 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 1.4393 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.2799 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 0.2836 0.0143 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 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 867 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 10 0.5 11 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.12 6 0.66 7 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 anion 3 1 3 6 anion 3 2 4 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0000036300000001 > <PUBCHEM_MMFF94_ENERGY> 3.9917 > <PUBCHEM_FEATURE_SELFOVERLAP> 36.184 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18201434804769897896 20096714 4 18410576167010668281 21040471 1 18410575071799328013 23552423 10 18261115157854087214 24536 1 18338503196974015879 29004967 10 17822301175146633336 5460574 1 9223232944555328577 > <PUBCHEM_SHAPE_MULTIPOLES> 120.58 2.9 1.19 0.56 0 0.25 0 -0.5 0.01 0 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 228.241 > <PUBCHEM_SHAPE_VOLUME> 74 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB008117 (Propanedioic acid)