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/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) Phosphoenolpyruvic-acid
Phosphoenolpyruvate
Phosphoenolpyruvic acid
PEP
Phosphoenolpyruvate

Database Records for Phosphoenolpyruvic-acid

Standard InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

Primary compound name: Phosphoenolpyruvic-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

bmse000107
CAMP Entries

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

KNA00134 KNA00366 KNA00744 KNA00745 KNA00746 KNA00747 KO001571 KO001572 KO001573 KO001574 KO001575 KO003676 KO003677 KO003678 KO003679 KO003680 OUF00422 PR100724
BMOD Entries

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

BMOD0000000098 BMOD0000005738 BMOD0000040091 BMOD0000040529 BMOD0000041073 BMOD0000041105 BMOD0000041184 BMOD0000041550 BMOD0000042737 BMOD0000043262 BMOD0000043307 BMOD0000043377 BMOD0000045619 BMOD0000045642 BMOD0000045997 BMOD0000046000 BMOD0000046009 BMOD0000046092 BMOD0000046925 BMOD0000049508 BMOD0000119382 BMOD0000166261 BMOD0000353812