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 FDB001479 (Oxalacetic acid)
970 -OEChem-03112021443D 13 12 0 0 0 0 0 0 0999 V2000 -2.9675 1.0187 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -1.5054 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -0.6633 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 -1.1319 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 1.5096 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 0.6830 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.2862 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 0.0656 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 0.3099 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 1.2794 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.3283 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 0.6256 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -0.3103 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 970 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 7 4 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.5 13 0.5 2 -0.57 3 -0.65 4 -0.57 5 -0.57 6 0.12 7 0.51 8 0.66 9 0.72 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 anion 3 1 4 8 anion 3 3 5 9 anion > <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> 3 > <PUBCHEM_CONFORMER_ID> 000003CA00000001 > <PUBCHEM_MMFF94_ENERGY> 9.379 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.995 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18410855460291783149 12932764 1 17385715885539704609 14325111 11 18410575119149547744 14390081 3 18413105074067536361 19973954 147 18410014368151037577 21040471 1 18338797948005874824 23552423 10 18334295383233683006 29004967 10 18410297994879632651 3248919 1 17203335498136428461 5084963 1 18343021103311529312 > <PUBCHEM_SHAPE_MULTIPOLES> 155.87 4.15 1.33 0.56 0.59 0.05 0 -0.52 -0.02 -0.1 -0.01 0 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 304.552 > <PUBCHEM_SHAPE_VOLUME> 92.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB001479 (Oxalacetic acid)