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 FDB022221 (Mesaconic acid)
638129 -OEChem-09232116053D 15 14 0 0 0 0 0 0 0999 V2000 -1.3252 1.0350 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -0.5030 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 1.2939 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 1.2558 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -0.8296 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -1.8784 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.0295 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 0.5994 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 0.0564 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -1.7598 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -1.7958 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -2.8862 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -2.0478 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 1.9741 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.1739 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 638129 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 8 5 3 6 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.65 13 0.15 14 0.5 15 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.12 6 0.14 7 -0.14 8 0.71 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 hydrophobe 3 1 3 8 anion 3 2 4 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009BCB100000001 > <PUBCHEM_MMFF94_ENERGY> 22.2121 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.639 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 17762060238778317038 21040471 1 18193270802131699126 23235685 24 18200593570947459472 23552423 10 18188207723037723126 241688 4 18261955249030179936 24536 1 18060419097143972964 29004967 10 17682397301478709307 5084963 1 18408602591110336442 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 2.83 1.68 0.81 1.59 0.09 -0.06 0.59 -0.03 -0.8 0.06 -0.3 -0.28 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 317.099 > <PUBCHEM_SHAPE_VOLUME> 96.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB022221 (Mesaconic acid)