News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) Alpha-ketoglutaric-acid
2-Oxoglutarate
Oxoglutaric acid
2-Ketoglutaric acid
alpha-Ketoglutaric acid

Database Records for Alpha-ketoglutaric-acid

Standard InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

Primary compound name: Alpha-ketoglutaric-acid expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

bmse000064
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

KNA00530 KNA00531 KNA00533 KNA00700 KNA00701 KNA00702 KO001528 KO001529 KO001530 KO001531 KZ000080 OUF00113 PR010210
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000000059 BMOD0000000748 BMOD0000000880 BMOD0000005661 BMOD0000039389 BMOD0000039743 BMOD0000040480 BMOD0000041335 BMOD0000044033 BMOD0000045543 BMOD0000045603 BMOD0000045624 BMOD0000045841 BMOD0000045987 BMOD0000046122 BMOD0000047071 BMOD0000049132 BMOD0000100911 BMOD0000108863 BMOD0000219030 BMOD0000353767