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/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) Citrate
Citric acid
Citrate
Citric acid
2-Hydroxy-1,2,3-propanetricarboxylic acid

Database Records for Citrate

Standard InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Primary compound name: Citrate 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

bmse000076
CAMP Entries

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

KNA00550 KNA00551 KNA00552 KNA00812 KNA00813 KNA00814 KO000381 KO000382 KO000383 KO000384 KO000385 KZ000018 KZ000114 KZ000115 MT000044 OUF00140 PR010003 PR100481
BMOD Entries

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

BMOD0000000071 BMOD0000039440 BMOD0000039600 BMOD0000039615 BMOD0000039975 BMOD0000040637 BMOD0000042671 BMOD0000043129 BMOD0000043228 BMOD0000045451 BMOD0000045733 BMOD0000045761 BMOD0000045775 BMOD0000045819 BMOD0000045858 BMOD0000046066 BMOD0000046794 BMOD0000048742 BMOD0000048884 BMOD0000066285 BMOD0000110894 BMOD0000174981 BMOD0000353698